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>  <Mol_ID> (4)
5

>  <Formula> (4)
C27H32ClN5O5

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S1006

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Saracatinib (AZD0530)

>  <Synonyms> (4)
N/A 

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

>  <Form> (4)
Free Base

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

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

$$$$
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csChFnd80/05051915552D

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>  <Mol_ID> (5)
6

>  <Formula> (5)
C17H15BrClFN4O3

>  <MolWeight> (5)
457.6814032

>  <Cat> (5)
S1008

>  <Name> (5)
AZD6244 (Selumetinib)

>  <Synonyms> (5)
ARRY-142886 

>  <Target> (5)
MEK

>  <Form> (5)
Free Base

>  <CAS> (5)
606143-52-6

>  <URL> (5)
http://www.selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
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>  <Mol_ID> (6)
8

>  <Formula> (6)
C19H25BN4O4

>  <MolWeight> (6)
384.2372

>  <Cat> (6)
S1013

>  <Name> (6)
Bortezomib (Velcade)

>  <Synonyms> (6)
MG-341, PS-341

>  <Target> (6)
Proteasome

>  <Form> (6)
Free Base

>  <CAS> (6)
179324-69-7

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

$$$$
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>  <Mol_ID> (7)
9

>  <Formula> (7)
C26H29Cl2N5O3

>  <MolWeight> (7)
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>  <Cat> (7)
S1014

>  <Name> (7)
Bosutinib (SKI-606)

>  <Synonyms> (7)
N/A 

>  <Target> (7)
Src

>  <Form> (7)
Free Base

>  <CAS> (7)
380843-75-4

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

$$$$
untitled.cdx
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>  <Mol_ID> (8)
10

>  <Formula> (8)
C25H27FN4O3

>  <MolWeight> (8)
450.5052832

>  <Cat> (8)
S1017

>  <Name> (8)
Cediranib (AZD2171)

>  <Synonyms> (8)
Recentin 

>  <Target> (8)
VEGFR, Flt

>  <Form> (8)
Free Base

>  <CAS> (8)
288383-20-0

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

$$$$
CI1040.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (9)
11

>  <Formula> (9)
C17H14ClF2IN2O2

>  <MolWeight> (9)
478.6595364

>  <Cat> (9)
S1020

>  <Name> (9)
CI-1040 (PD184352)

>  <Synonyms> (9)
N/A 

>  <Target> (9)
MEK 

>  <Form> (9)
Free Base

>  <CAS> (9)
212631-79-3

>  <URL> (9)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (10)
12

>  <Formula> (10)
C22H26ClN7O2S

>  <MolWeight> (10)
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>  <Cat> (10)
S1021

>  <Name> (10)
Dasatinib

>  <Synonyms> (10)
BMS-354825

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

>  <Form> (10)
Free Base

>  <CAS> (10)
302962-49-8

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

$$$$
untitled.cdx
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13

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C53H84NO14P

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Deforolimus (MK-8669) 

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AP23573, MK-8669

>  <Target> (11)
mTOR

>  <Form> (11)
Free Base

>  <CAS> (11)
572924-54-0

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

$$$$
untitled.cdx
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>  <Mol_ID> (12)
15

>  <Formula> (12)
C22H24ClFN4O3

>  <MolWeight> (12)
446.9023632

>  <Cat> (12)
S1025

>  <Name> (12)
Gefitinib (ZD1839)

>  <Synonyms> (12)
N/A

>  <Target> (12)
EGFR

>  <Form> (12)
Free Base

>  <CAS> (12)
184475-35-2

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

$$$$
Imatinib Mesylate.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (13)
16

>  <Formula> (13)
C30H35N7O4S

>  <MolWeight> (13)
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>  <Cat> (13)
S1026

>  <Name> (13)
Imatinib Mesylate (STI571)

>  <Synonyms> (13)
CGP-57148B, ST-1571 Mesylate

>  <Target> (13)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (13)
Mesylate

>  <CAS> (13)
220127-57-1

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

$$$$
Lapatinib Ditosylate.cdx
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M  END
>  <Mol_ID> (14)
17

>  <Formula> (14)
C43H42ClFN4O10S3

>  <MolWeight> (14)
925.4607832

>  <Cat> (14)
S1028

>  <Name> (14)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (14)
GW-57201

>  <Target> (14)
EGFR, HER2

>  <Form> (14)
Ditosylat

>  <CAS> (14)
388082-77-7

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

$$$$
untitled.cdx
csChFnd80/05051915552D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  9 18  2  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (15)
18

>  <Formula> (15)
C13H13N3O3

>  <MolWeight> (15)
259.26062

>  <Cat> (15)
S1029

>  <Name> (15)
Lenalidomide (CC-5013)

>  <Synonyms> (15)
CC-5013

>  <Target> (15)
TNF-alpha

>  <Form> (15)
Free Base

>  <CAS> (15)
191732-72-6

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

$$$$
untitled.cdx
csChFnd80/05051915552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (16)
19

>  <Formula> (16)
C21H23N3O2

>  <MolWeight> (16)
349.42622

>  <Cat> (16)
S1030

>  <Name> (16)
Panobinostat (LBH589)

>  <Synonyms> (16)
N/A 

>  <Target> (16)
HDAC 

>  <Form> (16)
Free Base

>  <CAS> (16)
404950-80-7

>  <URL> (16)
http://www.selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (17)
21

>  <Formula> (17)
C28H22F3N7O

>  <MolWeight> (17)
529.5157896

>  <Cat> (17)
S1033

>  <Name> (17)
Nilotinib (AMN-107)

>  <Synonyms> (17)
Tasigna 

>  <Target> (17)
Bcr-Abl

>  <Form> (17)
Free Base

>  <CAS> (17)
641571-10-0

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

$$$$
untitled.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (18)
22

>  <Formula> (18)
C21H24ClN7O2S

>  <MolWeight> (18)
473.97896

>  <Cat> (18)
S1035

>  <Name> (18)
Pazopanib HCl

>  <Synonyms> (18)
GW786034

>  <Target> (18)
VEGFR, PDGFR, c-Kit

>  <Form> (18)
Hydrochloride

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635702-64-6

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391210-10-9

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935881-37-1

>  <URL> (20)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

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371935-74-9

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>  <Mol_ID> (22)
27

>  <Formula> (22)
C51H79NO13

>  <MolWeight> (22)
914.17186

>  <Cat> (22)
S1039

>  <Name> (22)
Rapamycin (Sirolimus)

>  <Synonyms> (22)
N/A 

>  <Target> (22)
mTOR 

>  <Form> (22)
Free Base

>  <CAS> (22)
53123-88-9

>  <URL> (22)
http://www.selleckchem.com/products/Rapamycin.html

$$$$

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>  <Mol_ID> (23)
28

>  <Formula> (23)
C28H24ClF3N4O6S

>  <MolWeight> (23)
637.0265696

>  <Cat> (23)
S1040

>  <Name> (23)
Sorafenib Tosylate

>  <Synonyms> (23)
Bay 43-9006 

>  <Target> (23)
VEGFR, PDGFR, Raf

>  <Form> (23)
Tosylate

>  <CAS> (23)
475207-59-1

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (24)
29

>  <Formula> (24)
C15H13N3S

>  <MolWeight> (24)
267.34882

>  <Cat> (24)
S1041

>  <Name> (24)
STF-62247

>  <Synonyms> (24)
N/A

>  <Target> (24)
Others

>  <Form> (24)
Free Base

>  <CAS> (24)
315702-99-9

>  <URL> (24)
http://www.selleckchem.com/products/STF-62247.html

$$$$
vorinostat.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (25)
31

>  <Formula> (25)
C14H20N2O3

>  <MolWeight> (25)
264.3202

>  <Cat> (25)
S1047

>  <Name> (25)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (25)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (25)
HDAC

>  <Form> (25)
Free Base

>  <CAS> (25)
149647-78-9

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

$$$$
untitled.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (26)
32

>  <Formula> (26)
C23H28N8OS

>  <MolWeight> (26)
464.58642

>  <Cat> (26)
S1048

>  <Name> (26)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (26)
N/A 

>  <Target> (26)
Aurora Kinase

>  <Form> (26)
Free Base

>  <CAS> (26)
639089-54-6

>  <URL> (26)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
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csChFnd80/05051915552D

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C14H23Cl2N3O

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Y-27632 2HCl

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N/A

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ROCK

>  <Form> (27)
Dihydrochloride

>  <CAS> (27)
129830-38-2

>  <URL> (27)
http://www.selleckchem.com/products/Y-27632.html

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untitled.cdx
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>  <Mol_ID> (28)
35

>  <Formula> (28)
C21H20N4O3

>  <MolWeight> (28)
376.4085

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S1053

>  <Name> (28)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (28)
SNDX-275

>  <Target> (28)
HDAC 

>  <Form> (28)
Free Base

>  <CAS> (28)
209783-80-2

>  <URL> (28)
http://www.selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
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>  <Mol_ID> (29)
36

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C32H29N5O2

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515.60496

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S1055

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Enzastaurin (LY317615)

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N/A 

>  <Target> (29)
PKC 

>  <Form> (29)
Free Base

>  <CAS> (29)
170364-57-5

>  <URL> (29)
http://www.selleckchem.com/products/Enzastaurin.html

$$$$
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>  <Mol_ID> (30)
37

>  <Formula> (30)
C21H23N3O4S

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413.49002

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S1057

>  <Name> (30)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (30)
N/A 

>  <Target> (30)
Bcl-2 

>  <Form> (30)
Mesylate

>  <CAS> (30)
803712-79-0

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

$$$$
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M  END
>  <Mol_ID> (31)
38

>  <Formula> (31)
C24H23FN4O3

>  <MolWeight> (31)
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>  <Cat> (31)
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>  <Name> (31)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (31)
KU-0059436 

>  <Target> (31)
PARP 

>  <Form> (31)
Free Base

>  <CAS> (31)
763113-22-0

>  <URL> (31)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
nutlin-3.cdx
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>  <Mol_ID> (32)
39

>  <Formula> (32)
C30H30Cl2N4O4

>  <MolWeight> (32)
581.4896

>  <Cat> (32)
S1061

>  <Name> (32)
Nutlin-3

>  <Synonyms> (32)
N/A

>  <Target> (32)
Mdm2

>  <Form> (32)
Free Base

>  <CAS> (32)
548472-68-0

>  <URL> (32)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (33)
41

>  <Formula> (33)
C23H27N7O3S2

>  <MolWeight> (33)
513.63558

>  <Cat> (33)
S1065

>  <Name> (33)
Pictilisib (GDC-0941)

>  <Synonyms> (33)
RG7321

>  <Target> (33)
PI3K 

>  <Form> (33)
Free Base

>  <CAS> (33)
957054-30-7

>  <URL> (33)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
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43

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C26H31N3O5

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HSP

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Free Base

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747412-49-3

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http://www.selleckchem.com/products/NVP-AUY922.html

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>  <Mol_ID> (35)
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N/A

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PI3K 

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Free Base

>  <CAS> (35)
475110-96-4

>  <URL> (35)
http://www.selleckchem.com/products/ZSTK474.html

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>  <Mol_ID> (36)
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C19H12Cl2N2O2

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N/A

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GSK-3 

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Free Base

>  <CAS> (36)
280744-09-4

>  <URL> (36)
http://www.selleckchem.com/products/SB-216763.html

$$$$
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>  <Mol_ID> (37)
46

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C21H16FN3OS

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S1076

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SB 203580

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N/A

>  <Target> (37)
p38 MAPK 

>  <Form> (37)
Free Base

>  <CAS> (37)
152121-47-6

>  <URL> (37)
http://www.selleckchem.com/products/SB-203580.html

$$$$
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>  <Mol_ID> (38)
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>  <Target> (38)
p38 MAPK 

>  <Form> (38)
Free Base

>  <CAS> (38)
152121-30-7

>  <URL> (38)
http://www.selleckchem.com/products/SB-202190.html

$$$$

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M  END
>  <Mol_ID> (39)
48

>  <Formula> (39)
C25H23Cl2N5O

>  <MolWeight> (39)
480.38902

>  <Cat> (39)
S1078

>  <Name> (39)
MK-2206 dihydrochloride

>  <Synonyms> (39)
N/A

>  <Target> (39)
Akt

>  <Form> (39)
Dihydrochloride

>  <CAS> (39)
1032350-13-2

>  <URL> (39)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (40)
49

>  <Formula> (40)
C28H30ClN5O4S

>  <MolWeight> (40)
568.0869

>  <Cat> (40)
S1080

>  <Name> (40)
SU11274

>  <Synonyms> (40)
PKI-SU11274

>  <Target> (40)
c-Met 

>  <Form> (40)
Free Base

>  <CAS> (40)
658084-23-2

>  <URL> (40)
http://www.selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
csChFnd80/05051915552D

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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (41)
50

>  <Formula> (41)
C19H14Cl2N2O3S

>  <MolWeight> (41)
421.29706

>  <Cat> (41)
S1082

>  <Name> (41)
Vismodegib (GDC-0449)

>  <Synonyms> (41)
N/A 

>  <Target> (41)
Hedgehog, P-gp

>  <Form> (41)
Free Base

>  <CAS> (41)
879085-55-9

>  <URL> (41)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (42)
51

>  <Formula> (42)
C19H19FN4O3

>  <MolWeight> (42)
370.3775632

>  <Cat> (42)
S1084

>  <Name> (42)
Brivanib (BMS-540215)

>  <Synonyms> (42)
N/A 

>  <Target> (42)
VEGFR, FGFR

>  <Form> (42)
Free Base

>  <CAS> (42)
649735-46-6

>  <URL> (42)
http://www.selleckchem.com/products/Brivanib.html

$$$$
untitled.cdx
csChFnd80/05051915552D

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HDAC 

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Free Base

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414864-00-9

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

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>  <Target> (44)
HDAC 

>  <Form> (44)
Free Base

>  <CAS> (44)
783355-60-2

>  <URL> (44)
http://www.selleckchem.com/products/PCI-24781.html

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>  <Mol_ID> (45)
56

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C21H17NO3S2

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KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (45)
N/A

>  <Target> (45)
ATM 

>  <Form> (45)
Free Base

>  <CAS> (45)
587871-26-9

>  <URL> (45)
http://www.selleckchem.com/products/KU-55933.html

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>  <Mol_ID> (46)
59

>  <Formula> (46)
C22H25N3O3

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HDAC 

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>  <CAS> (46)
404951-53-7

>  <URL> (46)
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OSU-03012 (AR-12)

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AR-12 

>  <Target> (51)
PDK-1

>  <Form> (51)
Free Base

>  <CAS> (51)
742112-33-0

>  <URL> (51)
http://www.selleckchem.com/products/OSU-03012.html

$$$$
U0126-EtOH.cdx
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>  <Mol_ID> (52)
68

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C20H22N6OS2

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426.55828

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S1102

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U0126-EtOH

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N/A

>  <Target> (52)
MEK

>  <Form> (52)
Ethanolate

>  <CAS> (52)
1173097-76-1

>  <URL> (52)
http://www.selleckchem.com/products/U0126.html

$$$$
untitled.cdx
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>  <Mol_ID> (53)
69

>  <Formula> (53)
C26H30N6O3

>  <MolWeight> (53)
474.5548

>  <Cat> (53)
S1107

>  <Name> (53)
Danusertib (PHA-739358)

>  <Synonyms> (53)
N/A 

>  <Target> (53)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (53)
Free Base

>  <CAS> (53)
827318-97-8

>  <URL> (53)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
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>  <Mol_ID> (54)
74

>  <Formula> (54)
C53H83NO14

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Everolimus (RAD001)

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Certican, Zortress, Afinitor

>  <Target> (54)
mTOR

>  <Form> (54)
Free Base

>  <CAS> (54)
159351-69-6

>  <URL> (54)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
726169-73-9.cdx
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>  <Mol_ID> (55)
76

>  <Formula> (55)
C23H20N6O

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396.4445

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S1122

>  <Name> (55)
Mocetinostat (MGCD0103)

>  <Synonyms> (55)
N/A 

>  <Target> (55)
HDAC 

>  <Form> (55)
Free Base

>  <CAS> (55)
726169-73-9

>  <URL> (55)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
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>  <Mol_ID> (56)
77

>  <Formula> (56)
C25H24ClN7OS

>  <MolWeight> (56)
506.02236

>  <Cat> (56)
S1129

>  <Name> (56)
SRT1720 HCl

>  <Synonyms> (56)
N/A

>  <Target> (56)
Sirtuin

>  <Form> (56)
Hydrochloride

>  <CAS> (56)
1001645-58-4

>  <URL> (56)
http://www.selleckchem.com/products/SRT1720.html

$$$$
mln8237.cdx
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>  <Mol_ID> (57)
79

>  <Formula> (57)
C27H20ClFN4O4

>  <MolWeight> (57)
518.9235032

>  <Cat> (57)
S1133

>  <Name> (57)
MLN8237 (Alisertib)

>  <Synonyms> (57)
Alisertib

>  <Target> (57)
Aurora Kinase

>  <Form> (57)
Free Base

>  <CAS> (57)
1028486-01-2

>  <URL> (57)
http://www.selleckchem.com/products/MLN8237.html

$$$$
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>  <Mol_ID> (58)
81

>  <Formula> (58)
C19H23N7O2

>  <MolWeight> (58)
381.43162

>  <Cat> (58)
S1134

>  <Name> (58)
AT9283

>  <Synonyms> (58)
N/A

>  <Target> (58)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (58)
Free Base

>  <CAS> (58)
896466-04-9

>  <URL> (58)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (59)
84

>  <Formula> (59)
C31H43N3O8

>  <MolWeight> (59)
585.68842

>  <Cat> (59)
S1141

>  <Name> (59)
17-AAG (Tanespimycin)

>  <Synonyms> (59)
N/A 

>  <Target> (59)
HSP

>  <Form> (59)
Free Base

>  <CAS> (59)
75747-14-7

>  <URL> (59)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

csChFnd80/05051915552D

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>  <Mol_ID> (60)
85

>  <Formula> (60)
C22H24FN5O4

>  <MolWeight> (60)
441.4554632

>  <Cat> (60)
S1138 

>  <Name> (60)
Brivanib alaninate (BMS-582664)

>  <Synonyms> (60)
N/A 

>  <Target> (60)
VEGFR, FGFR

>  <Form> (60)
Alaninate

>  <CAS> (60)
649735-63-7

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (61)
90

>  <Formula> (61)
C26H30FN7O3

>  <MolWeight> (61)
507.5599032

>  <Cat> (61)
S1147

>  <Name> (61)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (61)
AZD1152 

>  <Target> (61)
Aurora Kinase

>  <Form> (61)
Free Base

>  <CAS> (61)
722544-51-6

>  <URL> (61)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
Docetaxel.cdx
csChFnd80/05051915552D

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Docetaxel (Taxotere)

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>  <Target> (62)
Microtubule Associated

>  <Form> (62)
Free Base

>  <CAS> (62)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (63)
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>  <Synonyms> (63)
N/A 

>  <Target> (63)
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>  <Form> (63)
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>  <CAS> (63)
33069-62-4

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

$$$$
untitled.cdx
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HSP

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Free Base

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MEK

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Free Base

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167869-21-8

>  <URL> (70)
http://www.selleckchem.com/products/PD-98059.html

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107

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C21H15ClF4N4O3

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482.8154128

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S1178

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Regorafenib (BAY 73-4506)

>  <Synonyms> (71)
BAY 73-4506

>  <Target> (71)
c-Kit, Raf, VEGFR

>  <Form> (71)
Free Base

>  <CAS> (71)
755037-03-7

>  <URL> (71)
http://www.selleckchem.com/products/BAY-73-4506.html

$$$$
ENMD-2076.cdx
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110

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C21H25N7

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ENMD-2076

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N/A 

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Flt, Aurora Kinase, VEGFR

>  <Form> (72)
Tartaric Acid 

>  <CAS> (72)
934353-76-1

>  <URL> (72)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
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>  <Mol_ID> (73)
117

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C18H14F4N2O4S

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S1190

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Bicalutamide (Casodex)

>  <Synonyms> (73)
N/A 

>  <Target> (73)
Androgen Receptor, P450

>  <Form> (73)
Free Base

>  <CAS> (73)
90357-06-5

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

$$$$
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M  END
>  <Mol_ID> (74)
118

>  <Formula> (74)
C32H47F5O3S

>  <MolWeight> (74)
606.770796

>  <Cat> (74)
S1191

>  <Name> (74)
Fulvestrant (Faslodex)

>  <Synonyms> (74)
N/A 

>  <Target> (74)
Estrogen/progestogen Receptor

>  <Form> (74)
Free Base

>  <CAS> (74)
129453-61-8

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/05051915552D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.5113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (75)
120

>  <Formula> (75)
C24H26N4O4

>  <MolWeight> (75)
434.48764

>  <Cat> (75)
S1194

>  <Name> (75)
CUDC-101

>  <Synonyms> (75)
N/A

>  <Target> (75)
HDAC, EGFR, HER2

>  <Form> (75)
Free Base

>  <CAS> (75)
1012054-59-9

>  <URL> (75)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/05051915552D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (76)
126

>  <Formula> (76)
C27H30ClNO11

>  <MolWeight> (76)
579.9802

>  <Cat> (76)
S1208

>  <Name> (76)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (76)
N/A 

>  <Target> (76)
Topoisomerase

>  <Form> (76)
Hydrochloride

>  <CAS> (76)
25316-40-9

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

$$$$
Clofarabine.cdx
csChFnd80/05051915552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (77)
131

>  <Formula> (77)
C10H11ClFN5O3

>  <MolWeight> (77)
303.6774432

>  <Cat> (77)
S1218

>  <Name> (77)
Clofarabine

>  <Synonyms> (77)
Clolar, Evoltra

>  <Target> (77)
DNA/RNA Synthesis

>  <Form> (77)
Free Base

>  <CAS> (77)
123318-82-1

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

$$$$
Etoposide.cdx
csChFnd80/05051915552D

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C29H32O13

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Etoposide (VP-16)
Etoposide

>  <Synonyms> (78)
Vepesid 

>  <Target> (78)
Topoisomerase

>  <Form> (78)
Free Base

>  <CAS> (78)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (79)
136

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C25H31N5O4

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Ku-0063794

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N/A

>  <Target> (79)
mTOR 

>  <Form> (79)
Free Base

>  <CAS> (79)
938440-64-3

>  <URL> (79)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/05051915552D

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>  <Mol_ID> (80)
137

>  <Formula> (80)
C28H28ClNO4S

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>  <Cat> (80)
S1227

>  <Name> (80)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (80)
Raloxifene Hydrochloride, keoxifene

>  <Target> (80)
Estrogen/progestogen Receptor

>  <Form> (80)
Hydrochloride

>  <CAS> (80)
82640-04-8

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

$$$$
Topotecan.cdx
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>  <Mol_ID> (81)
139

>  <Formula> (81)
C23H24ClN3O5

>  <MolWeight> (81)
457.90676

>  <Cat> (81)
S1231

>  <Name> (81)
Topotecan HCl

>  <Synonyms> (81)
Hycamtin, NSC 609699

>  <Target> (81)
Topoisomerase 

>  <Form> (81)
Hydrochloride

>  <CAS> (81)
119413-54-6

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/05051915552D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (82)
140

>  <Formula> (82)
C19H26O3

>  <MolWeight> (82)
302.40794

>  <Cat> (82)
S1233

>  <Name> (82)
2-Methoxyestradiol

>  <Synonyms> (82)
2-ME2

>  <Target> (82)
HIF

>  <Form> (82)
Free Base

>  <CAS> (82)
362-07-2

>  <URL> (82)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Letrozole.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (83)
141

>  <Formula> (83)
C17H11N5

>  <MolWeight> (83)
285.30274

>  <Cat> (83)
S1235

>  <Name> (83)
Letrozole

>  <Synonyms> (83)
Femara, Piroxicam 

>  <Target> (83)
Aromatase 

>  <Form> (83)
Free Base

>  <CAS> (83)
112809-51-5

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

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (84)
142

>  <Formula> (84)
C6H6N6O2

>  <MolWeight> (84)
194.15084

>  <Cat> (84)
S1237

>  <Name> (84)
Temozolomide

>  <Synonyms> (84)
Methazolastone, Temodar, Temodal

>  <Target> (84)
DNA/RNA Synthesis

>  <Form> (84)
Free Base

>  <CAS> (84)
85622-93-1

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

$$$$
JNJ-7706621.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (85)
146

>  <Formula> (85)
C15H12F2N6O3S

>  <MolWeight> (85)
394.3559864

>  <Cat> (85)
S1249

>  <Name> (85)
JNJ-7706621

>  <Synonyms> (85)
N/A 

>  <Target> (85)
CDK, Aurora Kinase

>  <Form> (85)
Free Base

>  <CAS> (85)
443797-96-4

>  <URL> (85)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
MDV3100.cdx
csChFnd80/05051915552D

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Estrogen/progestogen Receptor

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65928-58-7

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

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mTOR 

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Free Base

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1062169-56-5

>  <URL> (88)
http://www.selleckchem.com/products/WYE-354.html

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    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
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 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
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 10 26  1  1  0  0  0
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 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (90)
169

>  <Formula> (90)
C29H38O4

>  <MolWeight> (90)
450.60962

>  <Cat> (90)
S1290

>  <Name> (90)
Celastrol

>  <Synonyms> (90)
N/A

>  <Target> (90)
Proteasome

>  <Form> (90)
Free Base

>  <CAS> (90)
34157-83-0

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

$$$$
Cilnidipine.cdx
csChFnd80/05051915552D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2494    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.0949    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   13.2989    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
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 15  7  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (91)
171

>  <Formula> (91)
C27H28N2O7

>  <MolWeight> (91)
492.52042

>  <Cat> (91)
S1293

>  <Name> (91)
Cilnidipine

>  <Synonyms> (91)
FRC 8653 

>  <Target> (91)
Calcium Channel

>  <Form> (91)
Free Base

>  <CAS> (91)
132203-70-4

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

$$$$
Felodipine.cdx
csChFnd80/05051915552D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 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
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 10 21  1  0  0  0  0
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 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (92)
178

>  <Formula> (92)
C18H19Cl2NO4

>  <MolWeight> (92)
384.25376

>  <Cat> (92)
S1885

>  <Name> (92)
Felodipine (Plendil)

>  <Synonyms> (92)
Renedil, Feloday 

>  <Target> (92)
NULL

>  <Form> (92)
Free Base

>  <CAS> (92)
72509-76-3

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

$$$$
Hydroxyurea.cdx
csChFnd80/05051915552D

  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
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  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> (93)
185

>  <Formula> (93)
CH4N2O2

>  <MolWeight> (93)
76.05466

>  <Cat> (93)
S1896

>  <Name> (93)
Hydroxyurea (Cytodrox)

>  <Synonyms> (93)
Hydrea, Biosupressin

>  <Target> (93)
DNA/RNA Synthesis

>  <Form> (93)
Free Base

>  <CAS> (93)
127-07-1

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/05051915552D

 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
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    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
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 23 24  1  0  0  0  0
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 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> (94)
193

>  <Formula> (94)
C24H25FNNaO4

>  <MolWeight> (94)
433.4477732

>  <Cat> (94)
S1909

>  <Name> (94)
Fluvastatin sodium (Lescol)

>  <Synonyms> (94)
Vastin

>  <Target> (94)
HMG-CoA Reductase

>  <Form> (94)
Sodium

>  <CAS> (94)
93957-55-2

>  <URL> (94)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/05051915552D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (95)
194

>  <Formula> (95)
C10H11N3O3S

>  <MolWeight> (95)
253.27764

>  <Cat> (95)
S1915

>  <Name> (95)
Sulfamethoxazole

>  <Synonyms> (95)
Gantanol

>  <Target> (95)
Antifection

>  <Form> (95)
Free Base

>  <CAS> (95)
723-46-6

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

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/05051915552D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (96)
195

>  <Formula> (96)
C11H13N3O3S

>  <MolWeight> (96)
267.30422

>  <Cat> (96)
S1916

>  <Name> (96)
Sulfisoxazole

>  <Synonyms> (96)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (96)
Antifection

>  <Form> (96)
Free Base

>  <CAS> (96)
127-69-5

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

$$$$
Cilostazol.cdx
csChFnd80/05051915552D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5863    5.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (97)
203

>  <Formula> (97)
C20H27N5O2

>  <MolWeight> (97)
369.46068

>  <Cat> (97)
S1294

>  <Name> (97)
Cilostazol

>  <Synonyms> (97)
Pletal

>  <Target> (97)
PDE

>  <Form> (97)
Free Base

>  <CAS> (97)
73963-72-1

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

$$$$
Megestrol Acetate.cdx
csChFnd80/05051915552D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.6970    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
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 10 21  1  6  0  0  0
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 17 25  1  1  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (98)
209

>  <Formula> (98)
C24H32O4

>  <MolWeight> (98)
384.50848

>  <Cat> (98)
S1304

>  <Name> (98)
Megestrol Acetate

>  <Synonyms> (98)
Megace, Megace ES

>  <Target> (98)
Androgen Receptor

>  <Form> (98)
Free Base

>  <CAS> (98)
595-33-5

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

$$$$
Mercaptopurine.cdx
csChFnd80/05051915552D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  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
M  END
>  <Mol_ID> (99)
210

>  <Formula> (99)
C5H4N4S

>  <MolWeight> (99)
152.17706

>  <Cat> (99)
S1305

>  <Name> (99)
Mercaptopurine (6-MP)

>  <Synonyms> (99)
N/A

>  <Target> (99)
DNA/RNA Synthesis 

>  <Form> (99)
Free Base

>  <CAS> (99)
50-44-2

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

$$$$
Dexamethasone.cdx
csChFnd80/05051915552D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (100)
215

>  <Formula> (100)
C22H29FO5

>  <MolWeight> (100)
392.4610632

>  <Cat> (100)
S1322

>  <Name> (100)
Dexamethasone

>  <Synonyms> (100)
Decadron

>  <Target> (100)
IL Receptor

>  <Form> (100)
Free Base

>  <CAS> (100)
18296

>  <URL> (100)
http://www.selleckchem.com/products/Dexamethasone.html

$$$$
Doxazosin mesylate.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (101)
216

>  <Formula> (101)
C24H29N5O8S

>  <MolWeight> (101)
547.58076

>  <Cat> (101)
S1324

>  <Name> (101)
Doxazosin mesylate

>  <Synonyms> (101)
Cardura, Carduran 

>  <Target> (101)
Adrenergic Receptor

>  <Form> (101)
Mesylate

>  <CAS> (101)
77883-43-3

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (102)
221

>  <Formula> (102)
C17H19ClF3NO

>  <MolWeight> (102)
345.7870696

>  <Cat> (102)
S1333

>  <Name> (102)
Fluoxetine  HCl

>  <Synonyms> (102)
Prozac, Sarafem

>  <Target> (102)
5-HT Receptor

>  <Form> (102)
Hydrochloride

>  <CAS> (102)
56296-78-7

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

$$$$
TG100-115.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (103)
227

>  <Formula> (103)
C18H14N6O2

>  <MolWeight> (103)
346.34276

>  <Cat> (103)
S1352

>  <Name> (103)
TG100-115

>  <Synonyms> (103)
N/A

>  <Target> (103)
PI3K

>  <Form> (103)
Free Base

>  <CAS> (103)
677297-51-7

>  <URL> (103)
http://www.selleckchem.com/products/TG100-115.html

$$$$
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csChFnd80/05051915552D

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M  END
>  <Mol_ID> (104)
235

>  <Formula> (104)
C22H19Cl3N8

>  <MolWeight> (104)
501.79886

>  <Cat> (104)
S2924

>  <Name> (104)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (104)
N/A

>  <Target> (104)
PI3K/Akt/mTOR

>  <Form> (104)
Hydrochloride

>  <CAS> (104)
252917-06-9 (free base)

>  <URL> (104)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (105)
245

>  <Formula> (105)
C21H25N5O8S2

>  <MolWeight> (105)
539.5819

>  <Cat> (105)
S1386

>  <Name> (105)
Nafamostat mesylate

>  <Synonyms> (105)
Futhan, FUT-175

>  <Target> (105)
Proteasome

>  <Form> (105)
Dimesylate

>  <CAS> (105)
82956-11-4

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

$$$$
Omeprazole.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (106)
247

>  <Formula> (106)
C17H19N3O3S

>  <MolWeight> (106)
345.41606

>  <Cat> (106)
S1389

>  <Name> (106)
Omeprazole (Prilosec)

>  <Synonyms> (106)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (106)
Proton Pump, ATPase

>  <Form> (106)
Free Base

>  <CAS> (106)
73590-58-6

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

$$$$
resveratrol.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (107)
251

>  <Formula> (107)
C14H12O3

>  <MolWeight> (107)
228.24328

>  <Cat> (107)
S1396

>  <Name> (107)
Resveratrol

>  <Synonyms> (107)
N/A

>  <Target> (107)
Sirtuin

>  <Form> (107)
Free Base

>  <CAS> (107)
501-36-0

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

$$$$
S1130.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (108)
255

>  <Formula> (108)
C20H19BrN4O3

>  <MolWeight> (108)
443.29386

>  <Cat> (108)
S1130

>  <Name> (108)
YM155 (Sepantronium Bromide)

>  <Synonyms> (108)
N/A

>  <Target> (108)
Survivin

>  <Form> (108)
Bromide

>  <CAS> (108)
781661-94-7

>  <URL> (108)
http://www.selleckchem.com/products/YM155.html

$$$$
Tigecycline.cdx
csChFnd80/05051915552D

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    8.4913    5.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4327    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    5.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0037    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  6  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  6  0  0  0
 15 35  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  6  0  0  0
 13 41  1  6  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
  9 44  1  6  0  0  0
M  END
>  <Mol_ID> (109)
256

>  <Formula> (109)
C29H39N5O8

>  <MolWeight> (109)
585.64866

>  <Cat> (109)
S1403

>  <Name> (109)
Tigecycline

>  <Synonyms> (109)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (109)
Antifection

>  <Form> (109)
Free Base

>  <CAS> (109)
220620-09-7

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

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/05051915552D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (110)
263

>  <Formula> (110)
C5H10ClNO3

>  <MolWeight> (110)
167.5908

>  <Cat> (110)
S2553

>  <Name> (110)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (110)
Levulan, ALA

>  <Target> (110)
Others

>  <Form> (110)
Hydrochloride

>  <CAS> (110)
1297222

>  <URL> (110)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/05051915552D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (111)
264

>  <Formula> (111)
C11H14ClNO3

>  <MolWeight> (111)
243.68676

>  <Cat> (111)
S1422

>  <Name> (111)
Droxinostat

>  <Synonyms> (111)
N/A

>  <Target> (111)
HDAC 

>  <Form> (111)
Free Base

>  <CAS> (111)
99873-43-5

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/05051915552D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (112)
265

>  <Formula> (112)
C24H35Cl2N3O4

>  <MolWeight> (112)
500.4584

>  <Cat> (112)
S1425

>  <Name> (112)
Ranolazine dihydrochloride

>  <Synonyms> (112)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (112)
Calcium Channel

>  <Form> (112)
Dihydrochloride

>  <CAS> (112)
95635-56-6

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

$$$$
Sildenafil citrate.cdx
csChFnd80/05051915552D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6246    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (113)
269

>  <Formula> (113)
C28H38N6O11S

>  <MolWeight> (113)
666.69992

>  <Cat> (113)
S1431

>  <Name> (113)
Sildenafil citrate

>  <Synonyms> (113)
Viagra, Revatio 

>  <Target> (113)
PDE

>  <Form> (113)
Citrate

>  <CAS> (113)
171599-83-0

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/05051915552D

 42 46  0  0  0  0  0  0  0  0999 V2000
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   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (114)
279

>  <Formula> (114)
C31H31ClFN7O2

>  <MolWeight> (114)
588.0749432

>  <Cat> (114)
S1451

>  <Name> (114)
Aurora A Inhibitor I

>  <Synonyms> (114)
N/A

>  <Target> (114)
Aurora Kinase

>  <Form> (114)
Free Base

>  <CAS> (114)
1158838-45-9

>  <URL> (114)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
PHA-6806320.cdx
csChFnd80/05051915552D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (115)
282

>  <Formula> (115)
C28H35N7O2

>  <MolWeight> (115)
501.6232

>  <Cat> (115)
S1454

>  <Name> (115)
PHA-680632

>  <Synonyms> (115)
N/A

>  <Target> (115)
Aurora Kinase

>  <Form> (115)
Free Base

>  <CAS> (115)
398493-79-3

>  <URL> (115)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
sp600125.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (116)
286

>  <Formula> (116)
C14H8N2O

>  <MolWeight> (116)
220.22612

>  <Cat> (116)
S1460

>  <Name> (116)
SP600125

>  <Synonyms> (116)
N/A

>  <Target> (116)
JNK

>  <Form> (116)
Free Base

>  <CAS> (116)
129-56-6

>  <URL> (116)
http://www.selleckchem.com/products/SP600125.html

$$$$
FG-4592.cdx
csChFnd80/05051915552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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808118-40-3

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

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1236699-92-5

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http://www.selleckchem.com/products/AS703026.html

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HDAC 

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Free Base

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852475-26-4

>  <URL> (119)
http://www.selleckchem.com/products/MC1568.html

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593960-11-3

>  <URL> (120)
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943319-70-8

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Hesperadin

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Aurora Kinase

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Free Base

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422513-13-1

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

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MEK 

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Free Base

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1094614-84-2

>  <URL> (127)
http://www.selleckchem.com/products/BIX-02188.html

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MEK 

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Free Base

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1094614-85-3

>  <URL> (128)
http://www.selleckchem.com/products/BIX-02189.html

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117570-53-3

>  <URL> (129)
http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
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338

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C38H69NO13

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747.95336

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S2555

>  <Name> (130)
Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (130)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (130)
P450

>  <Form> (130)
Free Base

>  <CAS> (130)
81103-11-9

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

$$$$
AZD 8055.cdx
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>  <Mol_ID> (131)
339

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AZD8055

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N/A 

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mTOR

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Free Base

>  <CAS> (131)
1009298-09-2

>  <URL> (131)
http://www.selleckchem.com/products/AZD8055.html

$$$$
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EX 527

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SEN0014196

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Sirtuin

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Free Base

>  <CAS> (132)
49843-98-3

>  <URL> (132)
http://www.selleckchem.com/products/EX-527.html

$$$$
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347

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TNF-alpha, COX

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19171-19-8

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>  <Mol_ID> (134)
348

>  <Formula> (134)
C16H13BrF3IN2O4

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S1568

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PD318088

>  <Synonyms> (134)
N/A

>  <Target> (134)
MEK 

>  <Form> (134)
Free Base

>  <CAS> (134)
391210-00-7 

>  <URL> (134)
http://www.selleckchem.com/products/PD318088.html

$$$$
Fasudil HCl.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (135)
352

>  <Formula> (135)
C14H18ClN3O2S

>  <MolWeight> (135)
327.82962

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S1573

>  <Name> (135)
Fasudil HCl (HA-1077)

>  <Synonyms> (135)
AT-877 

>  <Target> (135)
ROCK

>  <Form> (135)
Hydrochloride

>  <CAS> (135)
105628-07-7

>  <URL> (135)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/05051915552D

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>  <Mol_ID> (136)
353

>  <Formula> (136)
C31H37N5O3

>  <MolWeight> (136)
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>  <Cat> (136)
S1574

>  <Name> (136)
BIRB 796 (Doramapimod)

>  <Synonyms> (136)
N/A

>  <Target> (136)
p38 MAPK

>  <Form> (136)
Free Base

>  <CAS> (136)
285983-48-4

>  <URL> (136)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Reserpine.cdx
csChFnd80/05051915552D

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 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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (137)
359

>  <Formula> (137)
C33H40N2O9

>  <MolWeight> (137)
608.6787

>  <Cat> (137)
S1601

>  <Name> (137)
Reserpine

>  <Synonyms> (137)
N/A

>  <Target> (137)
Others

>  <Form> (137)
Free Base

>  <CAS> (137)
50-55-5

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

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/05051915552D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (138)
363

>  <Formula> (138)
C22H17ClN2

>  <MolWeight> (138)
344.83678

>  <Cat> (138)
S1606

>  <Name> (138)
Clotrimazole (Canesten)

>  <Synonyms> (138)
Lotrimin, Mycelex, Canesten

>  <Target> (138)
Antifection

>  <Form> (138)
Free Base

>  <CAS> (138)
23593-75-1

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

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/05051915552D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (139)
368

>  <Formula> (139)
C29H35NO2

>  <MolWeight> (139)
429.5937

>  <Cat> (139)
S2606

>  <Name> (139)
Mifepristone (Mifeprex)

>  <Synonyms> (139)
RU-486, Mifegyne 

>  <Target> (139)
Estrogen/progestogen Receptor

>  <Form> (139)
Free Base

>  <CAS> (139)
84371-65-3

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

$$$$
Naproxen sodium.cdx
csChFnd80/05051915552D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (140)
376

>  <Formula> (140)
C14H13NaO3

>  <MolWeight> (140)
252.24099

>  <Cat> (140)
S1626

>  <Name> (140)
Naproxen Sodium

>  <Synonyms> (140)
Anaprox, Naprelan 

>  <Target> (140)
COX

>  <Form> (140)
Sodium Salt

>  <CAS> (140)
26159-34-2

>  <URL> (140)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/05051915552D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (141)
377

>  <Formula> (141)
C12H9N3O5S

>  <MolWeight> (141)
307.28196

>  <Cat> (141)
S1627

>  <Name> (141)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (141)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (141)
Others

>  <Form> (141)
Free Base

>  <CAS> (141)
55981-09-4

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

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/05051915552D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (142)
383

>  <Formula> (142)
C13H18O2

>  <MolWeight> (142)
206.28082

>  <Cat> (142)
S1638

>  <Name> (142)
Ibuprofen (Advil)

>  <Synonyms> (142)
Brufen, Nurofen, Motrin 

>  <Target> (142)
COX

>  <Form> (142)
Free Base

>  <CAS> (142)
15687-27-1

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

$$$$
Adenosine.cdx
csChFnd80/05051915552D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (143)
389

>  <Formula> (143)
C10H13N5O4

>  <MolWeight> (143)
267.24132

>  <Cat> (143)
S1647

>  <Name> (143)
Adenosine (Adenocard)

>  <Synonyms> (143)
Adenocard

>  <Target> (143)
Others

>  <Form> (143)
Free Base

>  <CAS> (143)
58-61-7

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

$$$$
AT101.cdx
csChFnd80/05051915552D

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M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (144)
392

>  <Formula> (144)
C32H34O10

>  <MolWeight> (144)
578.60636

>  <Cat> (144)
S2812

>  <Name> (144)
AT101

>  <Synonyms> (144)
N/A

>  <Target> (144)
Bcl-2

>  <Form> (144)
Free Base

>  <CAS> (144)
866541-93-7

>  <URL> (144)
http://www.selleckchem.com/products/at101.html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (145)
398

>  <Formula> (145)
C24H21F2NO3

>  <MolWeight> (145)
409.4252464

>  <Cat> (145)
S1655

>  <Name> (145)
Ezetimibe (Zetia)

>  <Synonyms> (145)
Zetia, Ezetrol

>  <Target> (145)
Others

>  <Form> (145)
Free Base

>  <CAS> (145)
163222-33-1

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

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (146)
400

>  <Formula> (146)
C19H21N3O5

>  <MolWeight> (146)
371.38714

>  <Cat> (146)
S1662

>  <Name> (146)
Isradipine (Dynacirc)

>  <Synonyms> (146)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin 

>  <Target> (146)
Calcium Channel

>  <Form> (146)
Free Base

>  <CAS> (146)
75695-93-1

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

$$$$
Pregnenolone.cdx
csChFnd80/05051915552D

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    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (147)
405

>  <Formula> (147)
C21H32O2

>  <MolWeight> (147)
316.47758

>  <Cat> (147)
S1914

>  <Name> (147)
Pregnenolone

>  <Synonyms> (147)
N/A

>  <Target> (147)
Estrogen/progestogen Receptor

>  <Form> (147)
Free Base

>  <CAS> (147)
145-13-1

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

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/05051915552D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (148)
413

>  <Formula> (148)
C22H28O5

>  <MolWeight> (148)
372.45472

>  <Cat> (148)
S1689

>  <Name> (148)
Betapar (Meprednisone)

>  <Synonyms> (148)
Betanisona

>  <Target> (148)
Glucocorticoid Receptor

>  <Form> (148)
Free Base

>  <CAS> (148)
1247-42-3

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/05051915552D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (149)
417

>  <Formula> (149)
C9H11F2N3O4

>  <MolWeight> (149)
263.1981464

>  <Cat> (149)
S1714

>  <Name> (149)
Gemcitabine (Gemzar)

>  <Synonyms> (149)
Gemzar

>  <Target> (149)
Autophagy,DNA/RNA Synthesis

>  <Form> (149)
Free Base

>  <CAS> (149)
95058-81-4 

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

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/05051915552D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (150)
418

>  <Formula> (150)
C15H12N2O

>  <MolWeight> (150)
236.26858

>  <Cat> (150)
S1693

>  <Name> (150)
Carbamazepine (Carbatrol)

>  <Synonyms> (150)
Equetro, Tegretol, Biston 

>  <Target> (150)
Autophagy,Sodium Channel

>  <Form> (150)
Free Base

>  <CAS> (150)
298-46-4

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

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/05051915552D

 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> (151)
422

>  <Formula> (151)
C16H31NaO4

>  <MolWeight> (151)
310.40471

>  <Cat> (151)
S1703

>  <Name> (151)
Divalproex sodium

>  <Synonyms> (151)
Depakote, Epival

>  <Target> (151)
HDAC

>  <Form> (151)
Sodium Salt

>  <CAS> (151)
76584-70-8

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

$$$$
DCC-2036.cdx
csChFnd80/05051915552D

 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
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    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> (152)
427

>  <Formula> (152)
C30H28FN7O3

>  <MolWeight> (152)
553.5868232

>  <Cat> (152)
S2634

>  <Name> (152)
DCC-2036 (Rebastinib)

>  <Synonyms> (152)
N/A 

>  <Target> (152)
Bcr-Abl

>  <Form> (152)
Free Base

>  <CAS> (152)
1020172-07-9

>  <URL> (152)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/05051915552D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (153)
434

>  <Formula> (153)
C19H16ClNO4

>  <MolWeight> (153)
357.78764

>  <Cat> (153)
S1723

>  <Name> (153)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (153)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (153)
COX

>  <Form> (153)
Free Base

>  <CAS> (153)
53-86-1

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/05051915552D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (154)
438

>  <Formula> (154)
C22H30O5

>  <MolWeight> (154)
374.4706

>  <Cat> (154)
S1733

>  <Name> (154)
Methylprednisolone

>  <Synonyms> (154)
Medrol, Solu-Medrol, Medrone

>  <Target> (154)
Glucocorticoid Receptor

>  <Form> (154)
Free Base

>  <CAS> (154)
83-43-2

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/05051915552D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (155)
439

>  <Formula> (155)
C14H13N3O4S2

>  <MolWeight> (155)
351.40072

>  <Cat> (155)
S1734

>  <Name> (155)
Meloxicam (Mobic)

>  <Synonyms> (155)
Metacam, Parocin 

>  <Target> (155)
COX

>  <Form> (155)
Free Base

>  <CAS> (155)
71125-38-7

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

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/05051915552D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 25 21  1  0  0  0  0
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 27 28  1  0  0  0  0
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 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (156)
442

>  <Formula> (156)
C33H30N4O2

>  <MolWeight> (156)
514.6169

>  <Cat> (156)
S1738

>  <Name> (156)
Telmisartan (Micardis)

>  <Synonyms> (156)
Targit

>  <Target> (156)
RAAS

>  <Form> (156)
Free Base

>  <CAS> (156)
144701-48-4

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

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/05051915552D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (157)
446

>  <Formula> (157)
C21H26N2O7

>  <MolWeight> (157)
418.44034

>  <Cat> (157)
S1747

>  <Name> (157)
Nimodipine (Nimotop)

>  <Synonyms> (157)
Nimotop

>  <Target> (157)
Autophagy,Calcium Channel

>  <Form> (157)
Free Base

>  <CAS> (157)
66085-59-4

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/05051915552D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (158)
448

>  <Formula> (158)
C50H46CaF2N2O8

>  <MolWeight> (158)
880.9836464

>  <Cat> (158)
S1759

>  <Name> (158)
Pitavastatin calcium (Livalo)

>  <Synonyms> (158)
Livalo

>  <Target> (158)
HMG-CoA Reductase

>  <Form> (158)
Calcium salt

>  <CAS> (158)
147526-32-7

>  <URL> (158)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/05051915552D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (159)
449

>  <Formula> (159)
C5H5N3O

>  <MolWeight> (159)
123.1127

>  <Cat> (159)
S1762

>  <Name> (159)
Pyrazinamide (Pyrazinoic acid amide)

>  <Synonyms> (159)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat 

>  <Target> (159)
Antifection

>  <Form> (159)
Free Base

>  <CAS> (159)
98-96-4

>  <URL> (159)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/05051915552D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (160)
452

>  <Formula> (160)
C10H10N4O2S

>  <MolWeight> (160)
250.277

>  <Cat> (160)
S1770

>  <Name> (160)
Sulfadiazine

>  <Synonyms> (160)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (160)
Antifection

>  <Form> (160)
Free Base

>  <CAS> (160)
68-35-9

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

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/05051915552D

 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> (161)
455

>  <Formula> (161)
C5H5N5S

>  <MolWeight> (161)
167.1917

>  <Cat> (161)
S1774

>  <Name> (161)
Thioguanine

>  <Synonyms> (161)
6-Thioguanine

>  <Target> (161)
Others

>  <Form> (161)
Free Base

>  <CAS> (161)
154-42-7

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

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/05051915552D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (162)
459

>  <Formula> (162)
C8H12N4O5

>  <MolWeight> (162)
244.20468

>  <Cat> (162)
S1782

>  <Name> (162)
Azacitidine (Vidaza)

>  <Synonyms> (162)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (162)
DNA/RNA Synthesis

>  <Form> (162)
Free Base

>  <CAS> (162)
320-67-2

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/05051915552D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (163)
463

>  <Formula> (163)
C25H38O5

>  <MolWeight> (163)
418.56622

>  <Cat> (163)
S1792

>  <Name> (163)
Simvastatin (Zocor)

>  <Synonyms> (163)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (163)
HMG-CoA Reductase

>  <Form> (163)
Free Base

>  <CAS> (163)
79902-63-9

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

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/05051915552D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (164)
465

>  <Formula> (164)
C20H21ClO4

>  <MolWeight> (164)
360.83134

>  <Cat> (164)
S1794

>  <Name> (164)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (164)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (164)
NULL

>  <Form> (164)
Free Base

>  <CAS> (164)
49562-28-9

>  <URL> (164)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/05051915552D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
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  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (165)
470

>  <Formula> (165)
C17H18N2O6

>  <MolWeight> (165)
346.33462

>  <Cat> (165)
S1808

>  <Name> (165)
Nifedipine (Adalat)

>  <Synonyms> (165)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia 

>  <Target> (165)
Calcium Channel

>  <Form> (165)
Free Base

>  <CAS> (165)
21829-25-4

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

$$$$
CEENU (lomustine).cdx
csChFnd80/05051915552D

 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> (166)
476

>  <Formula> (166)
C9H16ClN3O2

>  <MolWeight> (166)
233.69524

>  <Cat> (166)
S1840

>  <Name> (166)
Lomustine (CeeNU)

>  <Synonyms> (166)
CCNU 

>  <Target> (166)
DNA/RNA Synthesis

>  <Form> (166)
Free Base

>  <CAS> (166)
13010-47-4

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

$$$$
clemastine fumarate.cdx
csChFnd80/05051915552D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (167)
479

>  <Formula> (167)
C25H30ClNO5

>  <MolWeight> (167)
459.9624

>  <Cat> (167)
S1847

>  <Name> (167)
Clemastine Fumarate

>  <Synonyms> (167)
Tavist, Agasten 

>  <Target> (167)
Histamine Receptor

>  <Form> (167)
Fumarate

>  <CAS> (167)
14976-57-9

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/05051915552D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (168)
482

>  <Formula> (168)
C6H7N3O

>  <MolWeight> (168)
137.13928

>  <Cat> (168)
S1937

>  <Name> (168)
Isoniazid (Tubizid)

>  <Synonyms> (168)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (168)
Angiogenesis

>  <Form> (168)
Free Base

>  <CAS> (168)
54-85-3

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/05051915552D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (169)
486

>  <Formula> (169)
C4H12ClN5

>  <MolWeight> (169)
165.62458

>  <Cat> (169)
S1950

>  <Name> (169)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (169)
Glucophage, Riomet, Diabex

>  <Target> (169)
Others

>  <Form> (169)
Hydrochloride

>  <CAS> (169)
1115-70-4

>  <URL> (169)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/05051915552D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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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  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> (170)
492

>  <Formula> (170)
C32H37NO8

>  <MolWeight> (170)
563.63808

>  <Cat> (170)
S1972

>  <Name> (170)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (170)
Istubal

>  <Target> (170)
Estrogen/progestogen Receptor

>  <Form> (170)
Citrate

>  <CAS> (170)
54965-24-1

>  <URL> (170)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
Sulindac.cdx
csChFnd80/05051915552D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.3466    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    5.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127    6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    7.8031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    2.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (171)
500

>  <Formula> (171)
C20H17FO3S

>  <MolWeight> (171)
356.4105832

>  <Cat> (171)
S2007

>  <Name> (171)
Sulindac (Clinoril)

>  <Synonyms> (171)
Clinoril, Aflodac, Sulreuma

>  <Target> (171)
NULL

>  <Form> (171)
Free Base

>  <CAS> (171)
38194-50-2

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

$$$$
Silibinin.cdx
csChFnd80/05051915552D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1159    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
  2 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (172)
503

>  <Formula> (172)
C25H22O10

>  <MolWeight> (172)
482.43618

>  <Cat> (172)
S2357

>  <Name> (172)
Silibinin (Silybin)

>  <Synonyms> (172)
Silybin

>  <Target> (172)
Others

>  <Form> (172)
Free Base

>  <CAS> (172)
22888-70-6

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

$$$$
Ursolic acid.cdx
csChFnd80/05051915552D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  1  0  0  0
 18 29  1  1  0  0  0
  9 30  1  1  0  0  0
  5 31  1  1  0  0  0
  2 32  1  1  0  0  0
  4 33  1  6  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
 21 36  1  6  0  0  0
M  END
>  <Mol_ID> (173)
512

>  <Formula> (173)
C30H48O3

>  <MolWeight> (173)
456.70032

>  <Cat> (173)
S2370

>  <Name> (173)
Ursolic acid (Malol)

>  <Synonyms> (173)
Malol, Prunol, Urson

>  <Target> (173)
Others

>  <Form> (173)
Free Base

>  <CAS> (173)
77-52-1

>  <URL> (173)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Quercetin.cdx
csChFnd80/05051915552D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (174)
532

>  <Formula> (174)
C15H10O7

>  <MolWeight> (174)
302.2357

>  <Cat> (174)
S2391

>  <Name> (174)
Quercetin (Sophoretin)

>  <Synonyms> (174)
Meletin, Quercetine

>  <Target> (174)
PI3K, PKC, Src, Sirtuin

>  <Form> (174)
Free Base

>  <CAS> (174)
117-39-5

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

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/05051915552D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (175)
546

>  <Formula> (175)
C34H50N2O11S

>  <MolWeight> (175)
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>  <Cat> (175)
S2130

>  <Name> (175)
Atropine sulfate monohydrate

>  <Synonyms> (175)
Tropine 

>  <Target> (175)
AChR

>  <Form> (175)
Sulfate monohydrate

>  <CAS> (175)
5908-99-6

>  <URL> (175)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
AZD8330.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (176)
549

>  <Formula> (176)
C16H17FIN3O4

>  <MolWeight> (176)
461.2267532

>  <Cat> (176)
S2134

>  <Name> (176)
AZD8330

>  <Synonyms> (176)
N/A 

>  <Target> (176)
MEK

>  <Form> (176)
Free Base

>  <CAS> (176)
869357-68-6

>  <URL> (176)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (177)
551

>  <Formula> (177)
C24H31FO6

>  <MolWeight> (177)
434.4977432

>  <Cat> (177)
S3124

>  <Name> (177)
Dexamethasone acetate

>  <Synonyms> (177)
N/A

>  <Target> (177)
IL Receptor,Autophagy

>  <Form> (177)
Free Base

>  <CAS> (177)
1177-87-3

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

$$$$
KW2449.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (178)
562

>  <Formula> (178)
C20H20N4O

>  <MolWeight> (178)
332.399

>  <Cat> (178)
S2158

>  <Name> (178)
KW 2449

>  <Synonyms> (178)
N/A

>  <Target> (178)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (178)
Free Base

>  <CAS> (178)
1000669-72-6

>  <URL> (178)
http://www.selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/05051915552D

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Raf, VEGFR

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Free Base

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927880-90-8

>  <URL> (179)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

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ITF2357 (Givinostat)

>  <Synonyms> (180)
N/A 

>  <Target> (180)
HDAC 

>  <Form> (180)
Chloride

>  <CAS> (180)
732302-99-7

>  <URL> (180)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

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566

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C9H6O4

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S2554 

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Daphnetin

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N/A 

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DNA/RNA Synthesis

>  <Form> (181)
Free Base

>  <CAS> (181)
486-35-1

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

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C23H25ClFN7O

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Gandotinib (LY2784544)

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N/A

>  <Target> (182)
JAK 

>  <Form> (182)
Free Base

>  <CAS> (182)
1229236-86-5

>  <URL> (182)
http://www.selleckchem.com/products/LY2784544.html

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M  END
>  <Mol_ID> (183)
570

>  <Formula> (183)
C14H19BCl2N2O4

>  <MolWeight> (183)
361.02866

>  <Cat> (183)
S2180

>  <Name> (183)
Ixazomib (MLN2238)

>  <Synonyms> (183)
N/A

>  <Target> (183)
Proteasome 

>  <Form> (183)
Free Base

>  <CAS> (183)
1072833-77-2

>  <URL> (183)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
MLN9708.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (184)
574

>  <Formula> (184)
C20H23BCl2N2O9

>  <MolWeight> (184)
517.12162

>  <Cat> (184)
S2181

>  <Name> (184)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (184)
N/A

>  <Target> (184)
Proteasome

>  <Form> (184)
Free Base

>  <CAS> (184)
1201902-80-8

>  <URL> (184)
http://www.selleckchem.com/products/MLN9708.html

$$$$
ivermectin.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (185)
576

>  <Formula> (185)
C48H74O14

>  <MolWeight> (185)
875.09276

>  <Cat> (185)
S1351

>  <Name> (185)
Ivermectin

>  <Synonyms> (185)
Stromectol

>  <Target> (185)
Antifection

>  <Form> (185)
Free Base

>  <CAS> (185)
70288-86-7

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

$$$$
AVC (sulfanilamide).cdx
csChFnd80/05051915552D

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>  <Mol_ID> (186)
577

>  <Formula> (186)
C6H8N2O2S

>  <MolWeight> (186)
172.20492

>  <Cat> (186)
S1685

>  <Name> (186)
Sulfanilamide

>  <Synonyms> (186)
N/A

>  <Target> (186)
Antifection

>  <Form> (186)
Free Base

>  <CAS> (186)
63-74-1

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

$$$$
SGI 1776 free base.cdx
csChFnd80/05051915552D

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SGI-1776 free base

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N/A

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Pim

>  <Form> (187)
Free Base

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1025065-69-3

>  <URL> (187)
http://www.selleckchem.com/products/SGI-1776.html

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raf265.cdx
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584

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C23H14F6N6O

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S2200

>  <Name> (188)
Raf265 derivative

>  <Synonyms> (188)
N/A

>  <Target> (188)
VEGFR, Raf

>  <Form> (188)
Free Base

>  <CAS> (188)
N/A

>  <URL> (188)
http://www.selleckchem.com/products/Raf265-derivative.html

$$$$
DAPT.cdx
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591

>  <Formula> (189)
C23H26F2N2O4

>  <MolWeight> (189)
432.4603464

>  <Cat> (189)
S2215 

>  <Name> (189)
DAPT (GSI-IX)

>  <Synonyms> (189)
GSI-IX

>  <Target> (189)
Gamma-secretase, Beta Amyloid

>  <Form> (189)
Free Base

>  <CAS> (189)
208255-80-5

>  <URL> (189)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
irinotecan.cdx
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>  <Mol_ID> (190)
593

>  <Formula> (190)
C33H45ClN4O9

>  <MolWeight> (190)
677.1848

>  <Cat> (190)
S2217 

>  <Name> (190)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (190)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (190)
Topoisomerase

>  <Form> (190)
HCl & trihydrat

>  <CAS> (190)
136572-09-3

>  <URL> (190)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
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M  END
>  <Mol_ID> (191)
594

>  <Formula> (191)
C16H16N6O

>  <MolWeight> (191)
308.33784

>  <Cat> (191)
S2218

>  <Name> (191)
Torkinib (PP242)

>  <Synonyms> (191)
TORKinib 

>  <Target> (191)
mTOR

>  <Form> (191)
Free Base

>  <CAS> (191)
1092351-67-1

>  <URL> (191)
http://www.selleckchem.com/products/PP242.html

$$$$
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>  <Mol_ID> (192)
595

>  <Formula> (192)
C23H22N6O2

>  <MolWeight> (192)
414.45978

>  <Cat> (192)
S2219

>  <Name> (192)
Momelotinib (CYT387)

>  <Synonyms> (192)
CYT 11387 

>  <Target> (192)
JAK 

>  <Form> (192)
Free Base

>  <CAS> (192)
1056634-68-4

>  <URL> (192)
http://www.selleckchem.com/products/Cyt387.html

$$$$
SB 590885.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (193)
596

>  <Formula> (193)
C27H27N5O2

>  <MolWeight> (193)
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>  <Cat> (193)
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>  <Name> (193)
SB590885

>  <Synonyms> (193)
GSK2118436 

>  <Target> (193)
Raf

>  <Form> (193)
Free Base

>  <CAS> (193)
405554-55-4 

>  <URL> (193)
http://www.selleckchem.com/products/SB590885.html

$$$$
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 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (194)
597

>  <Formula> (194)
C22H18O11

>  <MolWeight> (194)
458.37172

>  <Cat> (194)
S2250

>  <Name> (194)
(-)-Epigallocatechin gallate

>  <Synonyms> (194)
EGCG

>  <Target> (194)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (194)
Free Base

>  <CAS> (194)
989-51-5

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

$$$$
Andrographolide.cdx
csChFnd80/05051915552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
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  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
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  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (195)
603

>  <Formula> (195)
C20H30O5

>  <MolWeight> (195)
350.4492

>  <Cat> (195)
S2261

>  <Name> (195)
Andrographolide

>  <Synonyms> (195)
N/A

>  <Target> (195)
NF-¦ÊB

>  <Form> (195)
Free Base

>  <CAS> (195)
5508-58-7

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

$$$$
Apigenin.cdx
csChFnd80/05051915552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 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
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (196)
604

>  <Formula> (196)
C15H10O5

>  <MolWeight> (196)
270.2369

>  <Cat> (196)
S2262

>  <Name> (196)
Apigenin

>  <Synonyms> (196)
N/A

>  <Target> (196)
P450

>  <Form> (196)
Free Base

>  <CAS> (196)
520-36-5

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

$$$$
Asiatic acid.cdx
csChFnd80/05051915552D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 27  1  6  0  0  0
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 17 35  1  1  0  0  0
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 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (197)
607

>  <Formula> (197)
C30H48O5

>  <MolWeight> (197)
488.69912

>  <Cat> (197)
S2266

>  <Name> (197)
Asiatic acid

>  <Synonyms> (197)
N/A

>  <Target> (197)
p38 MAPK

>  <Form> (197)
Free Base

>  <CAS> (197)
464-92-6

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

$$$$
Baicalin.cdx
csChFnd80/05051915552D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (198)
611

>  <Formula> (198)
C21H18O11

>  <MolWeight> (198)
446.36102

>  <Cat> (198)
S2269

>  <Name> (198)
Baicalin

>  <Synonyms> (198)
N/A

>  <Target> (198)
GABA Receptor

>  <Form> (198)
Free Base

>  <CAS> (198)
21967-41-9

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

$$$$

csChFnd80/05051915552D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 36 40  1  0  0  0  0
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M  END
>  <Mol_ID> (199)
612

>  <Formula> (199)
C38H72N2O12

>  <MolWeight> (199)
748.98448

>  <Cat> (199)
s1835

>  <Name> (199)
Azithromycin

>  <Synonyms> (199)
CP-62993, XZ-450

>  <Target> (199)
autophagy

>  <Form> (199)
Free Base

>  <CAS> (199)
83905-01-5

>  <URL> (199)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
Bengenin.cdx
csChFnd80/05051915552D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
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M  END
>  <Mol_ID> (200)
614

>  <Formula> (200)
C14H16O9

>  <MolWeight> (200)
328.27144

>  <Cat> (200)
S2270

>  <Name> (200)
Bergenin (Cuscutin)

>  <Synonyms> (200)
Cuscutin

>  <Target> (200)
Others

>  <Form> (200)
Free Base

>  <CAS> (200)
477-90-7

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

$$$$
Bilobalide.cdx
csChFnd80/05051915552D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 15  2  0  0  0  0
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M  END
>  <Mol_ID> (201)
616

>  <Formula> (201)
C15H18O8

>  <MolWeight> (201)
326.29862

>  <Cat> (201)
S2276

>  <Name> (201)
Bilobalide

>  <Synonyms> (201)
N/A

>  <Target> (201)
Others

>  <Form> (201)
Free Base

>  <CAS> (201)
33570-04-6

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

$$$$
Cryptotanshinone.cdx
csChFnd80/05051915552D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
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 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (202)
621

>  <Formula> (202)
C19H20O3

>  <MolWeight> (202)
296.3603

>  <Cat> (202)
S2285 

>  <Name> (202)
Cryptotanshinone

>  <Synonyms> (202)
N/A

>  <Target> (202)
STAT

>  <Form> (202)
Free Base

>  <CAS> (202)
35825-57-1

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

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/05051915552D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (203)
622

>  <Formula> (203)
C20H25ClN2O5

>  <MolWeight> (203)
408.8759

>  <Cat> (203)
S1905

>  <Name> (203)
Amlodipine (Norvasc)

>  <Synonyms> (203)
Istin, Norvasc, Caduet

>  <Target> (203)
Calcium Channel

>  <Form> (203)
Free Base

>  <CAS> (203)
88150-42-9

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

$$$$
dihydroartemisinin.cdx
csChFnd80/05051915552D

 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> (204)
625

>  <Formula> (204)
C15H24O5

>  <MolWeight> (204)
284.34806

>  <Cat> (204)
S2290

>  <Name> (204)
Dihydroartemisinin (DHA)

>  <Synonyms> (204)
N/A 

>  <Target> (204)
Others

>  <Form> (204)
Free Base

>  <CAS> (204)
71939-50-9

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

$$$$
Emodin.cdx
csChFnd80/05051915552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (205)
627

>  <Formula> (205)
C15H10O5

>  <MolWeight> (205)
270.2369

>  <Cat> (205)
S2295

>  <Name> (205)
Emodin

>  <Synonyms> (205)
N/A

>  <Target> (205)
Dehydrogenase

>  <Form> (205)
Free Base

>  <CAS> (205)
518-82-1

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

$$$$
Rotundine.cdx
csChFnd80/05051915552D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  6  0  0  0
M  END
>  <Mol_ID> (206)
636

>  <Formula> (206)
C21H25NO4

>  <MolWeight> (206)
355.4275

>  <Cat> (206)
S2437

>  <Name> (206)
Rotundine

>  <Synonyms> (206)
N/A 

>  <Target> (206)
Dopamine Receptor

>  <Form> (206)
Free Base

>  <CAS> (206)
483-14-7

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

$$$$
Tolbutamide.cdx
csChFnd80/05051915552D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (207)
637

>  <Formula> (207)
C12H18N2O3S

>  <MolWeight> (207)
270.34792

>  <Cat> (207)
S2443 

>  <Name> (207)
Tolbutamide

>  <Synonyms> (207)
N/A 

>  <Target> (207)
Potassium Channel 

>  <Form> (207)
Free Base

>  <CAS> (207)
64-77-7

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

$$$$
Hesperidin.cdx
csChFnd80/05051915552D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 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
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  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
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    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
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10  8  1  1  0  0  0
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 28 31  2  0  0  0  0
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M  END
>  <Mol_ID> (208)
639

>  <Formula> (208)
C28H34O15

>  <MolWeight> (208)
610.56056

>  <Cat> (208)
S2309

>  <Name> (208)
Hesperidin

>  <Synonyms> (208)
N/A

>  <Target> (208)
NULL

>  <Form> (208)
Free Base

>  <CAS> (208)
520-26-3

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

$$$$
Honokiol.cdx
csChFnd80/05051915552D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 12  7  1  0  0  0  0
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 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (209)
640

>  <Formula> (209)
C18H18O2

>  <MolWeight> (209)
266.33432

>  <Cat> (209)
S2310

>  <Name> (209)
Honokiol

>  <Synonyms> (209)
N/A

>  <Target> (209)
Akt, MEK

>  <Form> (209)
Free Base

>  <CAS> (209)
35354-74-6

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

$$$$
Icariin.cdx
csChFnd80/05051915552D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (210)
642

>  <Formula> (210)
C33H40O15

>  <MolWeight> (210)
676.6617

>  <Cat> (210)
S2312

>  <Name> (210)
Icariin

>  <Synonyms> (210)
N/A

>  <Target> (210)
PDE

>  <Form> (210)
Free Base

>  <CAS> (210)
489-32-7

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/05051915552D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (211)
643

>  <Formula> (211)
C9H9NO

>  <MolWeight> (211)
147.17386

>  <Cat> (211)
S2313

>  <Name> (211)
Indole-3-carbinol

>  <Synonyms> (211)
N/A

>  <Target> (211)
NF-¦ÊB

>  <Form> (211)
Free Base

>  <CAS> (211)
700-06-1

>  <URL> (211)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/05051915552D

 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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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (212)
644

>  <Formula> (212)
C15H10O6

>  <MolWeight> (212)
286.2363

>  <Cat> (212)
S2314

>  <Name> (212)
Kaempferol

>  <Synonyms> (212)
N/A

>  <Target> (212)
Estrogen/progestogen Receptor modulator

>  <Form> (212)
Free Base

>  <CAS> (212)
520-18-3

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

$$$$
Magnolol.cdx
csChFnd80/05051915552D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (213)
649

>  <Formula> (213)
C18H18O2

>  <MolWeight> (213)
266.33432

>  <Cat> (213)
S2321

>  <Name> (213)
Magnolol

>  <Synonyms> (213)
2,2'-Bichavicol

>  <Target> (213)
NF-¦ÊB

>  <Form> (213)
Free Base

>  <CAS> (213)
528-43-8

>  <URL> (213)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Myricetin.cdx
csChFnd80/05051915552D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (214)
652

>  <Formula> (214)
C15H10O8

>  <MolWeight> (214)
318.2351

>  <Cat> (214)
S2326

>  <Name> (214)
Myricetin (Cannabiscetin)

>  <Synonyms> (214)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (214)
NULL

>  <Form> (214)
Free Base

>  <CAS> (214)
529-44-2

>  <URL> (214)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Nobiletin.cdx
csChFnd80/05051915552D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (215)
657

>  <Formula> (215)
C21H22O8

>  <MolWeight> (215)
402.39458

>  <Cat> (215)
S2333

>  <Name> (215)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (215)
N/A 

>  <Target> (215)
MMP

>  <Form> (215)
Free Base

>  <CAS> (215)
478-01-3

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

$$$$
Oleanolic Acid.cdx
csChFnd80/05051915552D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (216)
658

>  <Formula> (216)
C30H48O3

>  <MolWeight> (216)
456.70032

>  <Cat> (216)
S2334

>  <Name> (216)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (216)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (216)
Antifection

>  <Form> (216)
Free Base

>  <CAS> (216)
508-02-1

>  <URL> (216)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Parthenolide.cdx
csChFnd80/05051915552D

 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> (217)
664

>  <Formula> (217)
C15H20O3

>  <MolWeight> (217)
248.3175

>  <Cat> (217)
S2341

>  <Name> (217)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (217)
N/A 

>  <Target> (217)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (217)
Free Base

>  <CAS> (217)
20554-84-1

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

$$$$
Rutin DAB10.cdx
csChFnd80/05051915552D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (218)
671

>  <Formula> (218)
C27H30O16

>  <MolWeight> (218)
610.5175

>  <Cat> (218)
S2350

>  <Name> (218)
Rutin (Rutoside)

>  <Synonyms> (218)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (218)
NULL

>  <Form> (218)
Free Base

>  <CAS> (218)
153-18-4

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

$$$$
Dihydromyricetin.cdx
csChFnd80/05051915552D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (219)
674

>  <Formula> (219)
C15H12O8

>  <MolWeight> (219)
320.25098

>  <Cat> (219)
S2399

>  <Name> (219)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (219)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (219)
Others

>  <Form> (219)
Free Base

>  <CAS> (219)
27200-12-0

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

$$$$
Sodium Danshensu.cdx
csChFnd80/05051915552D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (220)
675

>  <Formula> (220)
C9H9NaO5

>  <MolWeight> (220)
220.15453

>  <Cat> (220)
S2401

>  <Name> (220)
Sodium Danshensu

>  <Synonyms> (220)
N/A

>  <Target> (220)
P450

>  <Form> (220)
Sodium Salt

>  <CAS> (220)
67920-52-9

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

$$$$
Isoliquiritigenin.cdx
csChFnd80/05051915552D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (221)
676

>  <Formula> (221)
C15H12O4

>  <MolWeight> (221)
256.25338

>  <Cat> (221)
S2404

>  <Name> (221)
Isoliquiritigenin

>  <Synonyms> (221)
N/A

>  <Target> (221)
Others

>  <Form> (221)
Free Base

>  <CAS> (221)
961-29-5

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

$$$$
Chrysophanic acid.cdx
csChFnd80/05051915552D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (222)
678

>  <Formula> (222)
C15H10O4

>  <MolWeight> (222)
254.2375

>  <Cat> (222)
S2406

>  <Name> (222)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (222)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (222)
EGFR, mTOR

>  <Form> (222)
Free Base

>  <CAS> (222)
481-74-3

>  <URL> (222)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/05051915552D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (223)
683

>  <Formula> (223)
C18H29ClN2O

>  <MolWeight> (223)
324.88866

>  <Cat> (223)
S2454

>  <Name> (223)
Bupivacaine hydrochloride (Marcain)

>  <Synonyms> (223)
Marcain, Marcaine, Sensorcaine, Vivacaine 

>  <Target> (223)
Sodium Channel

>  <Form> (223)
Hydrochloride

>  <CAS> (223)
18010-40-7

>  <URL> (223)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/05051915552D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (224)
686

>  <Formula> (224)
C17H20Cl2N2S

>  <MolWeight> (224)
355.3251

>  <Cat> (224)
S2456

>  <Name> (224)
Chlorpromazine HCl

>  <Synonyms> (224)
Sonazine

>  <Target> (224)
Dopamine Receptor, Potassium Channel

>  <Form> (224)
Hydrochloride

>  <CAS> (224)
69-09-0

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

$$$$
Clonidine HCl.cdx
csChFnd80/05051915552D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (225)
687

>  <Formula> (225)
C9H10Cl3N3

>  <MolWeight> (225)
266.5548

>  <Cat> (225)
S2458

>  <Name> (225)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (225)
Catapres

>  <Target> (225)
Adrenergic Receptor

>  <Form> (225)
Hydrochloride

>  <CAS> (225)
4205-91-8

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

$$$$
Imatinib.cdx
csChFnd80/05051915552D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (226)
697

>  <Formula> (226)
C29H31N7O

>  <MolWeight> (226)
493.60274

>  <Cat> (226)
S2475 

>  <Name> (226)
Imatinib (STI571) 

>  <Synonyms> (226)
STI571, Glivec

>  <Form> (226)
Free Base

>  <CAS> (226)
152459-95-5

>  <URL> (226)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
Loperamide HCl.cdx
csChFnd80/05051915552D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9252    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2273    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13  8  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
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 23 25  2  0  0  0  0
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M  END
>  <Mol_ID> (227)
699

>  <Formula> (227)
C29H34Cl2N2O2

>  <MolWeight> (227)
513.49846

>  <Cat> (227)
S2480

>  <Name> (227)
Loperamide hydrochloride

>  <Synonyms> (227)
N/A

>  <Target> (227)
Opioid Receptor

>  <Form> (227)
Hydrochloride

>  <CAS> (227)
34552-83-5

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

$$$$
Manidipine.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (228)
700

>  <Formula> (228)
C35H38N4O6

>  <MolWeight> (228)
610.69942

>  <Cat> (228)
S2481

>  <Name> (228)
Manidipine (Manyper)

>  <Synonyms> (228)
Artedil, Iperten 

>  <Target> (228)
Calcium Channel

>  <Form> (228)
Free Base

>  <CAS> (228)
89226-50-6

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

$$$$
TAK-901.cdx
csChFnd80/05051915552D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (229)
703

>  <Formula> (229)
C28H32N4O3S

>  <MolWeight> (229)
504.64368

>  <Cat> (229)
S2718

>  <Name> (229)
TAK-901

>  <Synonyms> (229)
N/A

>  <Target> (229)
Aurora Kinase

>  <Form> (229)
Free Base

>  <CAS> (229)
934541-31-8

>  <URL> (229)
http://www.selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (230)
704

>  <Formula> (230)
C26H35N7O2S

>  <MolWeight> (230)
509.6668

>  <Cat> (230)
S2692

>  <Name> (230)
TG101209

>  <Synonyms> (230)
N/A

>  <Target> (230)
Flt, JAK, c-RET

>  <Form> (230)
Free Base

>  <CAS> (230)
936091-14-4

>  <URL> (230)
http://www.selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/05051915552D

 37 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (231)
706

>  <Formula> (231)
C28H21N7OS

>  <MolWeight> (231)
503.57764

>  <Cat> (231)
S2719

>  <Name> (231)
AMG 900

>  <Synonyms> (231)
N/A

>  <Target> (231)
Aurora Kinase

>  <Form> (231)
Free Base

>  <CAS> (231)
945595-80-2

>  <URL> (231)
http://www.selleckchem.com/products/amg-900.html

$$$$
Manidipine HCl.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (232)
707

>  <Formula> (232)
C35H40Cl2N4O6

>  <MolWeight> (232)
683.6213

>  <Cat> (232)
S2482

>  <Name> (232)
Manidipine dihydrochloride (CV-4093)

>  <Synonyms> (232)
N/A

>  <Target> (232)
Calcium Channel

>  <Form> (232)
Dihydrochloride

>  <CAS> (232)
89226-75-5

>  <URL> (232)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$
Nitrendipine.cdx
csChFnd80/05051915552D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (233)
713

>  <Formula> (233)
C18H20N2O6

>  <MolWeight> (233)
360.3612

>  <Cat> (233)
S2491

>  <Name> (233)
Nitrendipine

>  <Synonyms> (233)
N/A

>  <Target> (233)
Calcium Channel

>  <Form> (233)
Free Base

>  <CAS> (233)
39562-70-4

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

$$$$
Novobiocin sodium.cdx
csChFnd80/05051915552D

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   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
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 41 42  2  0  0  0  0
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 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (234)
714

>  <Formula> (234)
C31H35N2NaO11

>  <MolWeight> (234)
634.60617

>  <Cat> (234)
S2492

>  <Name> (234)
Novobiocin sodium (Albamycin)

>  <Synonyms> (234)
Albamycin, Cathomycin

>  <Target> (234)
Topoisomerase

>  <Form> (234)
Sodium Salt

>  <CAS> (234)
1476-53-5

>  <URL> (234)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/05051915552D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (235)
715

>  <Formula> (235)
C17H20N4S

>  <MolWeight> (235)
312.4325

>  <Cat> (235)
S2493

>  <Name> (235)
Olanzapine (Zyprexa)

>  <Synonyms> (235)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (235)
5-HT Receptor, Dopamine Receptor

>  <Form> (235)
Free Base

>  <CAS> (235)
132539-06-1

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

$$$$
GSK2126458.cdx
csChFnd80/05051915552D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  4 35  1  0  0  0  0
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M  END
>  <Mol_ID> (236)
719

>  <Formula> (236)
C25H17F2N5O3S

>  <MolWeight> (236)
505.4959864

>  <Cat> (236)
S2658

>  <Name> (236)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (236)
N/A 

>  <Target> (236)
PI3K, mTOR

>  <Form> (236)
Free Base

>  <CAS> (236)
1086062-66-9 

>  <URL> (236)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/05051915552D

 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
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   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
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 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (237)
723

>  <Formula> (237)
C22H23N3O7S

>  <MolWeight> (237)
473.49892

>  <Cat> (237)
S2505

>  <Name> (237)
Rosiglitazone maleate

>  <Synonyms> (237)
N/A

>  <Target> (237)
PPAR

>  <Form> (237)
Maleate

>  <CAS> (237)
155141-29-0

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

$$$$
Sulfadoxine.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (238)
727

>  <Formula> (238)
C12H14N4O4S

>  <MolWeight> (238)
310.32896

>  <Cat> (238)
S2511

>  <Name> (238)
Sulfadoxine (Sulphadoxine)

>  <Synonyms> (238)
Sulphadoxine

>  <Target> (238)
Antifection

>  <Form> (238)
Free Base

>  <CAS> (238)
2447-57-6

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

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (239)
730

>  <Formula> (239)
C20H24ClN

>  <MolWeight> (239)
313.86426

>  <Cat> (239)
S2517

>  <Name> (239)
Maprotiline hydrochloride

>  <Synonyms> (239)
Deprilept, Ludiomil, Psymion

>  <Target> (239)
Reuptake inhibitor

>  <Form> (239)
Hydrochloride

>  <CAS> (239)
10347-81-6

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

$$$$
Ciclopirox.cdx
csChFnd80/05051915552D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (240)
736

>  <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

$$$$
CAL-1011.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (241)
750

>  <Formula> (241)
C22H18FN7O

>  <MolWeight> (241)
415.4230232

>  <Cat> (241)
S2226

>  <Name> (241)
CAL-101 (GS-1101)

>  <Synonyms> (241)
CAL101

>  <Target> (241)
PI3K 

>  <Form> (241)
Free Base

>  <CAS> (241)
870281-82-6

>  <URL> (241)
http://www.selleckchem.com/products/CAL-101.html

$$$$
TAME.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (242)
753

>  <Formula> (242)
C14H22N4O4S

>  <MolWeight> (242)
342.41388

>  <Cat> (242)
S2225 

>  <Name> (242)
TAME

>  <Synonyms> (242)
N/A

>  <Target> (242)
APC

>  <Form> (242)
Free Base

>  <CAS> (242)
901-47-3

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

$$$$
Phenformin hydrochloride.cdx
csChFnd80/05051915552D

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Phenformin hydrochloride 

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N/A

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AMPK

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Hydrochloride 

>  <CAS> (243)
834-28-6

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

$$$$
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760

>  <Formula> (244)
C37H67NO13

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s1635

>  <Name> (244)
Erythromycin

>  <Synonyms> (244)
E-Mycin

>  <Target> (244)
Antifection

>  <Form> (244)
Free Base

>  <CAS> (244)
114-07-8

>  <URL> (244)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

$$$$
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MG-132

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Proteasome

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Free Base

>  <CAS> (245)
133407-82-6 

>  <URL> (245)
http://www.selleckchem.com/products/MG132.html

$$$$
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mTOR

>  <Form> (246)
Free Base

>  <CAS> (246)
936890-98-1

>  <URL> (246)
http://www.selleckchem.com/products/OSI027.html

$$$$
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 10 11  2  0  0  0  0
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 14 10  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (247)
765

>  <Formula> (247)
C17H17N7

>  <MolWeight> (247)
319.36378

>  <Cat> (247)
S2622

>  <Name> (247)
PP-121

>  <Synonyms> (247)
N/A

>  <Target> (247)
DNA-PK, mTOR, PDGF

>  <Form> (247)
Free Base

>  <CAS> (247)
1092788-83-4

>  <URL> (247)
http://www.selleckchem.com/products/PP121.html

$$$$
WP1130.cdx
csChFnd80/05051915552D

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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (248)
768

>  <Formula> (248)
C19H18BrN3O

>  <MolWeight> (248)
384.26972

>  <Cat> (248)
S2243

>  <Name> (248)
Degrasyn (WP1130)

>  <Synonyms> (248)
N/A

>  <Target> (248)
DUB, Bcr-Abl

>  <Form> (248)
Free Base

>  <CAS> (248)
856243-80-6

>  <URL> (248)
http://www.selleckchem.com/products/WP1130.html

$$$$
Niacin(acid).cdx
csChFnd80/05051915552D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (249)
771

>  <Formula> (249)
C6H5NO2

>  <MolWeight> (249)
123.1094

>  <Cat> (249)
S1744 

>  <Name> (249)
Niacin (Nicotinic acid)

>  <Synonyms> (249)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (249)
Vitamin

>  <Form> (249)
Free Base

>  <CAS> (249)
59-67-6

>  <URL> (249)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/05051915552D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (250)
773

>  <Formula> (250)
C11H18ClNO3

>  <MolWeight> (250)
247.71852

>  <Cat> (250)
S2566

>  <Name> (250)
Isoprenaline hydrochloride

>  <Synonyms> (250)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747 

>  <Target> (250)
Adrenergic Receptor

>  <Form> (250)
Hydrochloride

>  <CAS> (250)
51-30-9

>  <URL> (250)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/05051915552D

 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
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M  END
>  <Mol_ID> (251)
774

>  <Formula> (251)
C18H19N3O3S

>  <MolWeight> (251)
357.42676

>  <Cat> (251)
S2556

>  <Name> (251)
Rosiglitazone (Avandia)

>  <Synonyms> (251)
Avandia, BRL-49653

>  <Target> (251)
PPAR

>  <Form> (251)
Free Base

>  <CAS> (251)
122320-73-4

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

$$$$
BKM-120.cdx
csChFnd80/05051915552D

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mTOR

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1144068-46-1

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http://www.selleckchem.com/products/wye-125132.html

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Apatinib mesylate

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YN968D1

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VEGFR

>  <Form> (261)
mesylate

>  <CAS> (261)
811803-05-1

>  <URL> (261)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

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812

>  <Formula> (262)
C21H27N7O3

>  <MolWeight> (262)
425.48418

>  <Cat> (262)
S1113

>  <Name> (262)
GSK690693

>  <Synonyms> (262)
N/A

>  <Target> (262)
Akt

>  <Form> (262)
Free Base

>  <CAS> (262)
937174-76-0

>  <URL> (262)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/05051915552D

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815

>  <Formula> (263)
C21H20O6

>  <MolWeight> (263)
368.3799

>  <Cat> (263)
S1848

>  <Name> (263)
Curcumin

>  <Synonyms> (263)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (263)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (263)
Free Base

>  <CAS> (263)
458-37-7

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

$$$$
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csChFnd80/05051915552D

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>  <Mol_ID> (264)
817

>  <Formula> (264)
C18H22BrN5O3

>  <MolWeight> (264)
436.30298

>  <Cat> (264)
S2626

>  <Name> (264)
LY2603618 (IC-83)

>  <Synonyms> (264)
N/A 

>  <Target> (264)
Chk

>  <Form> (264)
Free Base

>  <CAS> (264)
911222-45-2

>  <URL> (264)
http://www.selleckchem.com/products/LY2603618-IC-83.html

$$$$
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csChFnd80/05051915552D

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c-Met

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477575-56-7

>  <URL> (266)
http://www.selleckchem.com/products/PHA-665752.html

$$$$
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HSP

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>  <CAS> (267)
30562-34-6

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

$$$$
A769662.cdx
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M  END
>  <Mol_ID> (272)
843

>  <Formula> (272)
C23H30N8O3S

>  <MolWeight> (272)
498.6011

>  <Cat> (272)
S2696 

>  <Name> (272)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (272)
N/A 

>  <Target> (272)
mTOR, PI3K

>  <Form> (272)
Free Base

>  <CAS> (272)
1032754-93-0

>  <URL> (272)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/05051915552D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (273)
846

>  <Formula> (273)
C24H26N2O4

>  <MolWeight> (273)
406.47424

>  <Cat> (273)
S1831

>  <Name> (273)
Carvedilol

>  <Synonyms> (273)
Coreg, Dilatrend

>  <Target> (273)
Adrenergic Receptor

>  <Form> (273)
Free Base

>  <CAS> (273)
72956-09-3

>  <URL> (273)
http://www.selleckchem.com/products/carvedilol.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/05051915552D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (274)
852

>  <Formula> (274)
C21H21Cl2NO5

>  <MolWeight> (274)
438.30114

>  <Cat> (274)
S2679

>  <Name> (274)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (274)
N/A

>  <Target> (274)
CDK

>  <Form> (274)
Hydrochloride

>  <CAS> (274)
131740-09-5

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

$$$$
PH797804.cdx
csChFnd80/05051915552D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (275)
853

>  <Formula> (275)
C22H19BrF2N2O3

>  <MolWeight> (275)
477.2986664

>  <Cat> (275)
S2726

>  <Name> (275)
PH-797804

>  <Synonyms> (275)
N/A

>  <Target> (275)
p38 MAPK

>  <Form> (275)
Free Base

>  <CAS> (275)
586379-66-0

>  <URL> (275)
http://www.selleckchem.com/products/ph-797804.html

$$$$
INK 128.cdx
csChFnd80/05051915552D

 23 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (276)
856

>  <Formula> (276)
C15H15N7O

>  <MolWeight> (276)
309.3259

>  <Cat> (276)
S2811 

>  <Name> (276)
INK 128 (MLN0128)

>  <Synonyms> (276)
N/A 

>  <Target> (276)
mTOR 

>  <Form> (276)
Free Base

>  <CAS> (276)
1224844-38-5

>  <URL> (276)
http://www.selleckchem.com/products/ink128.html

$$$$
Linagliptin.cdx
csChFnd80/05051915552D

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C25H28N8O2

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>  <Name> (277)
Linagliptin (BI-1356)

>  <Synonyms> (277)
N/A 

>  <Target> (277)
DPP-4

>  <Form> (277)
Free Base

>  <CAS> (277)
668270-12-0

>  <URL> (277)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
MK-5108.cdx
csChFnd80/05051915552D

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C22H21ClFN3O3S

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>  <Name> (278)
MK-5108 (VX-689)

>  <Synonyms> (278)
N/A 

>  <Target> (278)
Aurora Kinase

>  <Form> (278)
Free Base

>  <CAS> (278)
1010085-13-8

>  <URL> (278)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/05051915552D

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860

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C26H29N5O2

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>  <Name> (279)
Crenolanib (CP-868596)

>  <Synonyms> (279)
N/A 

>  <Target> (279)
PDGFR

>  <Form> (279)
Free Base

>  <CAS> (279)
670220-88-9

>  <URL> (279)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
PAC1.cdx
csChFnd80/05051915552D

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864

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C23H28N4O2

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S2738

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PAC-1

>  <Synonyms> (280)
Procaspase activating compound 1

>  <Target> (280)
Caspase

>  <Form> (280)
Free Base

>  <CAS> (280)
315183-21-2

>  <URL> (280)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/05051915552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (281)
866

>  <Formula> (281)
C20H22ClN3O2

>  <MolWeight> (281)
371.86058

>  <Cat> (281)
S2627 

>  <Name> (281)
Tubastatin A hydrochloride

>  <Synonyms> (281)
N/A

>  <Target> (281)
HDAC

>  <Form> (281)
Hydrochloride

>  <CAS> (281)
1310693-92-5

>  <URL> (281)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
PF-04691502.cdx
csChFnd80/05051915552D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (282)
868

>  <Formula> (282)
C22H27N5O4

>  <MolWeight> (282)
425.48088

>  <Cat> (282)
S2743

>  <Name> (282)
PF-04691502

>  <Synonyms> (282)
N/A

>  <Target> (282)
mTOR, PI3K, Akt

>  <Form> (282)
Free Base

>  <CAS> (282)
1013101-36-4 

>  <URL> (282)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Lacidipine.cdx
csChFnd80/05051915552D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (283)
876

>  <Formula> (283)
C26H33NO6

>  <MolWeight> (283)
455.54332

>  <Cat> (283)
S1994

>  <Name> (283)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (283)
Lacipil, Motens

>  <Target> (283)
Calcium Channel 

>  <Form> (283)
Free Base

>  <CAS> (283)
103890-78-4

>  <URL> (283)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (284)
881

>  <Formula> (284)
C15H25ClN2O2

>  <MolWeight> (284)
300.8242

>  <Cat> (284)
S2573 

>  <Name> (284)
Tetracaine hydrochloride (Pontocaine)

>  <Synonyms> (284)
N/A 

>  <Target> (284)
Calcium Channel

>  <Form> (284)
Hydrochloride 

>  <CAS> (284)
136-47-0

>  <URL> (284)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Tolvaptan.cdx
csChFnd80/05051915552D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    4.5019    5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    4.5693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9027    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  4  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (285)
907

>  <Formula> (285)
C26H25ClN2O3

>  <MolWeight> (285)
448.9413

>  <Cat> (285)
S2593

>  <Name> (285)
Tolvaptan (OPC-41061)

>  <Synonyms> (285)
Samsca 

>  <Target> (285)
Estrogen/progestogen Receptor

>  <Form> (285)
Free Base

>  <CAS> (285)
150683-30-0

>  <URL> (285)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Genipin.cdx
csChFnd80/05051915552D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (286)
911

>  <Formula> (286)
C11H14O5

>  <MolWeight> (286)
226.22586

>  <Cat> (286)
S2412

>  <Name> (286)
Genipin

>  <Synonyms> (286)
N/A

>  <Target> (286)
Others

>  <Form> (286)
Free Base

>  <CAS> (286)
6902-77-8

>  <URL> (286)
http://www.selleckchem.com/products/genipin.html

$$$$
Gimeracil.cdx
csChFnd80/05051915552D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (287)
925

>  <Formula> (287)
C5H4ClNO2

>  <MolWeight> (287)
145.54376

>  <Cat> (287)
S2055

>  <Name> (287)
Gimeracil

>  <Synonyms> (287)
N/A

>  <Target> (287)
Dehydrogenase

>  <Form> (287)
Free Base

>  <CAS> (287)
103766-25-2

>  <URL> (287)
http://www.selleckchem.com/products/gimeracil.html

$$$$
Memantine HCl.cdx
csChFnd80/05051915552D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (288)
926

>  <Formula> (288)
C12H22ClN

>  <MolWeight> (288)
215.76278

>  <Cat> (288)
S2043

>  <Name> (288)
Memantine hydrochloride (Namenda)

>  <Synonyms> (288)
N/A 

>  <Target> (288)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (288)
Hydrochloride

>  <CAS> (288)
41100-52-1

>  <URL> (288)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/05051915552D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4453    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5371    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9371    3.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7288    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722    1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (289)
929

>  <Formula> (289)
C12H19NO10

>  <MolWeight> (289)
337.27996

>  <Cat> (289)
S2615

>  <Name> (289)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (289)
N/A 

>  <Target> (289)
Adrenergic Receptor

>  <Form> (289)
bitartrate monohydrate

>  <CAS> (289)
108341-18-0

>  <URL> (289)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
PHA-848125.cdx
csChFnd80/05051915552D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8387   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    9.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   12.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   13.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    8.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    8.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0303   11.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4215   11.8793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559    7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
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  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1  2  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  9  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
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 25 26  2  0  0  0  0
 26 21  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
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
>  <Mol_ID> (290)
940

>  <Formula> (290)
C25H32N8O

>  <MolWeight> (290)
460.57458

>  <Cat> (290)
S2751

>  <Name> (290)
PHA-848125

>  <Synonyms> (290)
N/A

>  <Target> (290)
CDK

>  <Form> (290)
Free Base

>  <CAS> (290)
802539-81-7

>  <URL> (290)
http://www.selleckchem.com/products/pha-848125.html

$$$$
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451.5197

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AZ628

>  <Synonyms> (291)
N/A

>  <Target> (291)
Raf 

>  <Form> (291)
Free Base

>  <CAS> (291)
878739-06-1

>  <URL> (291)
http://www.selleckchem.com/products/az628.html

$$$$
Lapatinib freebase.cdx
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>  <Mol_ID> (292)
948

>  <Formula> (292)
C29H26ClFN4O4S

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>  <Cat> (292)
S2111

>  <Name> (292)
Lapatinib

>  <Synonyms> (292)
N/A

>  <Target> (292)
EGFR, HER2

>  <Form> (292)
Free Base

>  <CAS> (292)
231277-92-2

>  <URL> (292)
http://www.selleckchem.com/products/lapatinib.html

$$$$
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>  <Mol_ID> (293)
950

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C32H29F3N6O6

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>  <Cat> (293)
S2749

>  <Name> (293)
NVP-BGT226

>  <Synonyms> (293)
N/A 

>  <Target> (293)
PI3K, mTOR

>  <Form> (293)
Maleate

>  <CAS> (293)
1245537-68-1

>  <URL> (293)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
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M  END
>  <Mol_ID> (294)
952

>  <Formula> (294)
C25H21N7O3

>  <MolWeight> (294)
467.47934

>  <Cat> (294)
S1219

>  <Name> (294)
YM201636

>  <Synonyms> (294)
N/A

>  <Target> (294)
PI3K 

>  <Form> (294)
Free Base

>  <CAS> (294)
371942-69-7

>  <URL> (294)
http://www.selleckchem.com/products/ym201636.html

$$$$
AG1024.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (295)
953

>  <Formula> (295)
C14H13BrN2O

>  <MolWeight> (295)
305.16982

>  <Cat> (295)
S1234

>  <Name> (295)
AG-1024 

>  <Synonyms> (295)
N/A 

>  <Target> (295)
IGF-1R

>  <Form> (295)
Free Base

>  <CAS> (295)
65678-07-1

>  <URL> (295)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/05051915552D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (296)
954

>  <Formula> (296)
C25H30ClI2NO3

>  <MolWeight> (296)
681.77254

>  <Cat> (296)
S1979 

>  <Name> (296)
Amiodarone HCl

>  <Synonyms> (296)
N/A

>  <Target> (296)
Potassium Channel

>  <Form> (296)
Hydrochloride

>  <CAS> (296)
19774-82-4

>  <URL> (296)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
3-Methyladenine.cdx
csChFnd80/05051915552D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (297)
957

>  <Formula> (297)
C6H7N5

>  <MolWeight> (297)
149.15328

>  <Cat> (297)
S2767

>  <Name> (297)
3-Methyladenine (3-MA)

>  <Synonyms> (297)
3-MA

>  <Target> (297)
PI3K

>  <Form> (297)
Free Base

>  <CAS> (297)
5142-23-4

>  <URL> (297)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
BX-795.cdx
csChFnd80/05051915552D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (298)
959

>  <Formula> (298)
C23H26IN7O2S

>  <MolWeight> (298)
591.46771

>  <Cat> (298)
S1274 

>  <Name> (298)
BX-795

>  <Synonyms> (298)
N/A

>  <Target> (298)
PDK-1, IKK

>  <Form> (298)
Free Base

>  <CAS> (298)
702675-74-9

>  <URL> (298)
http://www.selleckchem.com/products/bx-795.html

$$$$
BX-912.cdx
csChFnd80/05051915552D

 30 33  0  0  0  0  0  0  0  0999 V2000
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847499-27-8

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>  <Mol_ID> (307)
991

>  <Formula> (307)
C45H57NO14

>  <MolWeight> (307)
835.93238

>  <Cat> (307)
S3022 

>  <Name> (307)
Cabazitaxel (Jevtana)

>  <Synonyms> (307)
XRP-6258 

>  <Target> (307)
Microtubule Associated

>  <Form> (307)
Free Base

>  <CAS> (307)
183133-96-2

>  <URL> (307)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Lamotrigine.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (308)
993

>  <Formula> (308)
C9H7Cl2N5

>  <MolWeight> (308)
256.09138

>  <Cat> (308)
S3024 

>  <Name> (308)
Lamotrigine

>  <Synonyms> (308)
N/A 

>  <Target> (308)
Sodium Channel 

>  <Form> (308)
Free Base

>  <CAS> (308)
84057-84-1

>  <URL> (308)
http://www.selleckchem.com/products/lamotrigine.html

$$$$
PMSF.cdx
csChFnd80/05051915552D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (309)
994

>  <Formula> (309)
C7H7FO2S

>  <MolWeight> (309)
174.1926832

>  <Cat> (309)
S3025 

>  <Name> (309)
PMSF (Phenylmethylsulfonyl Fluoride)

>  <Synonyms> (309)
N/A 

>  <Target> (309)
Serine Protease,Cysteine Protease

>  <Form> (309)
Free Base

>  <CAS> (309)
329-98-6

>  <URL> (309)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Piceatannol.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (310)
995

>  <Formula> (310)
C14H12O4

>  <MolWeight> (310)
244.24268

>  <Cat> (310)
S3026 

>  <Name> (310)
Piceatannol

>  <Synonyms> (310)
N/A 

>  <Target> (310)
Others

>  <Form> (310)
Free Base

>  <CAS> (310)
10083-24-6

>  <URL> (310)
http://www.selleckchem.com/products/piceatannol.html

$$$$
Lonafarnib.cdx
csChFnd80/05051915552D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (311)
998

>  <Formula> (311)
C27H31Br2ClN4O2

>  <MolWeight> (311)
638.82164

>  <Cat> (311)
S2797

>  <Name> (311)
Lonafarnib (SCH66336)

>  <Synonyms> (311)
N/A 

>  <Target> (311)
Transferase

>  <Form> (311)
Free Base

>  <CAS> (311)
193275-84-2

>  <URL> (311)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Sirtinol.cdx
csChFnd80/05051915552D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (312)
1001

>  <Formula> (312)
C26H22N2O2

>  <MolWeight> (312)
394.46508

>  <Cat> (312)
S2804 

>  <Name> (312)
Sirtinol

>  <Synonyms> (312)
N/A 

>  <Target> (312)
Sirtuin 

>  <Form> (312)
Free Base

>  <CAS> (312)
410536-97-9

>  <URL> (312)
http://www.selleckchem.com/products/sirtinol.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/05051915552D

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>  <Mol_ID> (313)
1005

>  <Formula> (313)
C41H42N4O8

>  <MolWeight> (313)
718.79418

>  <Cat> (313)
S1786

>  <Name> (313)
Verteporfin (Visudyne)

>  <Synonyms> (313)
Visudyne

>  <Target> (313)
5-alpha Reductase 

>  <Form> (313)
Free Base

>  <CAS> (313)
129497-78-5

>  <URL> (313)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
GSK2118436.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (314)
1010

>  <Formula> (314)
C23H20F3N5O2S2

>  <MolWeight> (314)
519.5624096

>  <Cat> (314)
S2807

>  <Name> (314)
Dabrafenib (GSK2118436)

>  <Synonyms> (314)
N/A 

>  <Target> (314)
Raf

>  <Form> (314)
Free Base

>  <CAS> (314)
1195765-45-7

>  <URL> (314)
http://www.selleckchem.com/products/dabrafenib-gsk2118436a.html

$$$$
Torin 2.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (315)
1012

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Torin 2

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N/A 

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mTOR

>  <Form> (315)
Free Base

>  <CAS> (315)
1223001-51-1

>  <URL> (315)
http://www.selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (316)
1013

>  <Formula> (316)
C19H22F3N5O2S

>  <MolWeight> (316)
441.4704896

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S2814

>  <Name> (316)
Alpelisib (BYL719)

>  <Synonyms> (316)
N/A 

>  <Target> (316)
PI3K

>  <Form> (316)
Free Base

>  <CAS> (316)
1217486-61-7

>  <URL> (316)
http://www.selleckchem.com/products/byl719.html

$$$$
vildagliptin.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (317)
1014

>  <Formula> (317)
C17H25N3O2

>  <MolWeight> (317)
303.3993

>  <Cat> (317)
S3033

>  <Name> (317)
Vildagliptin (LAF-237)

>  <Synonyms> (317)
Galvus 

>  <Target> (317)
DPP-4

>  <Form> (317)
Free Base

>  <CAS> (317)
274901-16-5

>  <URL> (317)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CI994.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (318)
1016

>  <Formula> (318)
C15H15N3O2

>  <MolWeight> (318)
269.2985

>  <Cat> (318)
S2818 

>  <Name> (318)
CI994 (Tacedinaline)

>  <Synonyms> (318)
PD-123654 

>  <Target> (318)
HDAC

>  <Form> (318)
Free Base

>  <CAS> (318)
112522-64-2

>  <URL> (318)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (319)
1018

>  <Formula> (319)
C27H30ClNO10

>  <MolWeight> (319)
563.9808

>  <Cat> (319)
S3035

>  <Name> (319)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (319)
N/A 

>  <Target> (319)
Telomerase

>  <Form> (319)
Hydrochloride

>  <CAS> (319)
23541-50-6

>  <URL> (319)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Thalidomide.cdx
csChFnd80/05051915552D

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    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (320)
1024

>  <Formula> (320)
C13H10N2O4

>  <MolWeight> (320)
258.2295

>  <Cat> (320)
S1193

>  <Name> (320)
Thalidomide

>  <Synonyms> (320)
Thalomid 

>  <Target> (320)
E3 Ligase ,TNF-alpha

>  <Form> (320)
Free Base

>  <CAS> (320)
50-35-1

>  <URL> (320)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Sodium salicylate.cdx
csChFnd80/05051915552D

 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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (321)
1037

>  <Formula> (321)
C7H6NaO3

>  <MolWeight> (321)
161.11051

>  <Cat> (321)
S3137

>  <Name> (321)
Sodium salicylate

>  <Synonyms> (321)
N/A 

>  <Target> (321)
NF-¦ÊB

>  <Form> (321)
sodium salt

>  <CAS> (321)
54-21-7

>  <URL> (321)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/05051915552D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (322)
1038

>  <Formula> (322)
C11H12N4O2S

>  <MolWeight> (322)
264.30358

>  <Cat> (322)
S3132

>  <Name> (322)
Sulfamerazine

>  <Synonyms> (322)
N/A 

>  <Target> (322)
Antifection

>  <Form> (322)
Free Base

>  <CAS> (322)
127-79-7

>  <URL> (322)
http://www.selleckchem.com/products/sulfamerazine.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/05051915552D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (323)
1057

>  <Formula> (323)
C21H26Cl2F3N3S

>  <MolWeight> (323)
480.4174496

>  <Cat> (323)
S3201

>  <Name> (323)
Trifluoperazine 2HCl

>  <Synonyms> (323)
 N/A 

>  <Target> (323)
Dopamine Receptor

>  <Form> (323)
Dihydrochlorid

>  <CAS> (323)
440-17-5

>  <URL> (323)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
AZD 6482.cdx
csChFnd80/05051915552D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   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
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 13 19  1  0  0  0  0
 17 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 24 29  1  0  0  0  0
 15 26  1  0  0  0  0
 21 30  1  0  0  0  0
 11 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (324)
1063

>  <Formula> (324)
C22H24N4O4

>  <MolWeight> (324)
408.45036

>  <Cat> (324)
S1462

>  <Name> (324)
AZD6482

>  <Synonyms> (324)
N/A 

>  <Target> (324)
PI3K

>  <Form> (324)
Free Base

>  <CAS> (324)
1173900-33-8

>  <URL> (324)
http://www.selleckchem.com/products/azd6482.html

$$$$
Moclobemide.cdx
csChFnd80/05051915552D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 11 14  1  0  0  0  0
  9 10  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (325)
1068

>  <Formula> (325)
C13H17ClN2O2

>  <MolWeight> (325)
268.73928

>  <Cat> (325)
S3212

>  <Name> (325)
Moclobemide (Ro 111163)

>  <Synonyms> (325)
N/A 

>  <Target> (325)
MAO

>  <Form> (325)
Free Base

>  <CAS> (325)
71320-77-9

>  <URL> (325)
http://www.selleckchem.com/products/moclobemide.html

$$$$
Sulfathiazole.cdx
csChFnd80/05051915552D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (326)
1072

>  <Formula> (326)
C9H9N3O2S2

>  <MolWeight> (326)
255.31666

>  <Cat> (326)
S3116

>  <Name> (326)
Sulfathiazole

>  <Synonyms> (326)
N/A 

>  <Target> (326)
Antifection

>  <Form> (326)
Free Base

>  <CAS> (326)
72-14-0

>  <URL> (326)
http://www.selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (327)
1073

>  <Formula> (327)
C40H57N5O7

>  <MolWeight> (327)
719.90988

>  <Cat> (327)
S2853

>  <Name> (327)
Carfilzomib (PR-171)

>  <Synonyms> (327)
N/A 

>  <Target> (327)
Proteasome

>  <Form> (327)
Free Base

>  <CAS> (327)
868540-17-4

>  <URL> (327)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/05051915552D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (328)
1085

>  <Formula> (328)
C9H12ClN3O4

>  <MolWeight> (328)
261.66228

>  <Cat> (328)
S1973

>  <Name> (328)
Cyclocytidine HCl

>  <Synonyms> (328)
N/A 

>  <Target> (328)
DNA/RNA Synthesis

>  <Form> (328)
Hydrochloride

>  <CAS> (328)
10212-25-6

>  <URL> (328)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
Azelnidipine.cdx
csChFnd80/05051915552D

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (329)
1094

>  <Formula> (329)
C33H34N4O6

>  <MolWeight> (329)
582.64626

>  <Cat> (329)
S3053

>  <Name> (329)
Azelnidipine

>  <Synonyms> (329)
N/A

>  <Target> (329)
Calcium Channel

>  <Form> (329)
Free Base

>  <CAS> (329)
123524-52-7

>  <URL> (329)
http://www.selleckchem.com/products/azelnidipine.html

$$$$
Forskolin.cdx
csChFnd80/05051915552D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
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 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
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 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (330)
1095

>  <Formula> (330)
C22H34O7

>  <MolWeight> (330)
410.50116

>  <Cat> (330)
S2449

>  <Name> (330)
Forskolin

>  <Synonyms> (330)
Coleonol

>  <Target> (330)
cAMP

>  <Form> (330)
Free Base

>  <CAS> (330)
66575-29-9

>  <URL> (330)
http://www.selleckchem.com/products/forskolin.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/05051915552D

 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> (331)
1108

>  <Formula> (331)
C9H10O3

>  <MolWeight> (331)
166.1739

>  <Cat> (331)
S2425

>  <Name> (331)
Apocynin (Acetovanillone)

>  <Synonyms> (331)
N/A

>  <Target> (331)
NADPH oxidase

>  <Form> (331)
Free Base

>  <CAS> (331)
498-02-2

>  <URL> (331)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/05051915552D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (332)
1109

>  <Formula> (332)
C23H28O6

>  <MolWeight> (332)
400.46482

>  <Cat> (332)
S3600

>  <Name> (332)
Schisandrin B

>  <Synonyms> (332)
N/A

>  <Target> (332)
Others

>  <Form> (332)
Free Base

>  <CAS> (332)
61281-37-6

>  <URL> (332)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/05051915552D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 12  2  0  0  0  0
 11 15  2  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
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (333)
1110

>  <Formula> (333)
C38H44O8

>  <MolWeight> (333)
628.75116

>  <Cat> (333)
S2448

>  <Name> (333)
Gambogic Acid

>  <Synonyms> (333)
N/A

>  <Target> (333)
Bcl-2,Caspase

>  <Form> (333)
Free Base

>  <CAS> (333)
2752-65-0

>  <URL> (333)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/05051915552D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4780    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639   10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
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M  END
>  <Mol_ID> (334)
1116

>  <Formula> (334)
C30H30ClN3O4

>  <MolWeight> (334)
532.0299

>  <Cat> (334)
S3052

>  <Name> (334)
Rupatadine Fumarate

>  <Synonyms> (334)
N/A

>  <Target> (334)
Histamine Receptor

>  <Form> (334)
Fumarate

>  <CAS> (334)
182349-12-8

>  <URL> (334)
http://www.selleckchem.com/products/rupatadine-fumarate.html

$$$$
IKK-16.cdx
csChFnd80/05051915552D

 35 40  0  0  0  0  0  0  0  0999 V2000
   12.9671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4598    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6284    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408    7.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
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 10 11  1  0  0  0  0
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  8 13  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
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 15 19  2  0  0  0  0
 10 17  1  0  0  0  0
  4  7  1  0  0  0  0
 23 24  2  0  0  0  0
  1 23  1  0  0  0  0
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 17 16  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (335)
1122

>  <Formula> (335)
C28H29N5OS

>  <MolWeight> (335)
483.62776

>  <Cat> (335)
S2882

>  <Name> (335)
IKK-16

>  <Synonyms> (335)
N/A

>  <Target> (335)
IKK

>  <Form> (335)
Free Base

>  <CAS> (335)
873225-46-8

>  <URL> (335)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/05051915552D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  6  0  0  0
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  1  3  1  0  0  0  0
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  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
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  8 15  1  0  0  0  0
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  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
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 21 31  1  1  0  0  0
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 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (336)
1124

>  <Formula> (336)
C30H48O3

>  <MolWeight> (336)
456.70032

>  <Cat> (336)
S3603

>  <Name> (336)
Betulinic acid

>  <Target> (336)
N/A

>  <Form> (336)
Free Base

>  <CAS> (336)
472-15-1

>  <URL> (336)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Tempol.cdx
csChFnd80/05051915552D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1051    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5977    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
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    3.5017    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  RAD  1   7   2
M  END
>  <Mol_ID> (337)
1128

>  <Formula> (337)
C9H18NO2 *

>  <MolWeight> (337)
172.24472

>  <Cat> (337)
S2910

>  <Name> (337)
Tempol (4-Hydroxy-TEMPO)

>  <Synonyms> (337)
N/A

>  <Target> (337)
Immunology & Inflammation related

>  <Form> (337)
Free Base

>  <CAS> (337)
2226-96-2

>  <URL> (337)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
BI-D1870.cdx
csChFnd80/05051915552D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (338)
1131

>  <Formula> (338)
C19H23F2N5O2

>  <MolWeight> (338)
391.4150264

>  <Cat> (338)
S2843

>  <Name> (338)
BI-D1870

>  <Synonyms> (338)
N/A

>  <Target> (338)
S6 Kinase

>  <Form> (338)
Free Base

>  <CAS> (338)
501437-28-1

>  <URL> (338)
http://www.selleckchem.com/products/bi-d1870.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (339)
1145

>  <Formula> (339)
C19H21ClFNO3

>  <MolWeight> (339)
365.8263432

>  <Cat> (339)
S3005

>  <Name> (339)
Paroxetine HCl

>  <Synonyms> (339)
N/A

>  <Target> (339)
5-HT Receptor

>  <Form> (339)
Hydrochloride

>  <CAS> (339)
78246-49-8

>  <URL> (339)
http://www.selleckchem.com/products/paroxetine-hcl.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (340)
1150

>  <Formula> (340)
C65H82N2O18S2

>  <MolWeight> (340)
1243.47918

>  <Cat> (340)
S2113

>  <Name> (340)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (340)
N/A

>  <Target> (340)
Adrenergic Receptor

>  <Form> (340)
Besylate

>  <CAS> (340)
96946-42-8

>  <URL> (340)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
IOX2.cdx
csChFnd80/05051915552D

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55778-02-4

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137975-06-5

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    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    1.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795    3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (346)
1169

>  <Formula> (346)
C13H16N2O2

>  <MolWeight> (346)
232.27834

>  <Cat> (346)
S1204

>  <Name> (346)
Melatonin

>  <Synonyms> (346)
Melatonex

>  <Target> (346)
MT Receptor

>  <Form> (346)
Free Base

>  <CAS> (346)
73-31-4

>  <URL> (346)
http://www.selleckchem.com/products/Melatonin.html

$$$$
Oxcarbazepine.cdx
csChFnd80/05051915552D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (347)
1172

>  <Formula> (347)
C15H12N2O2

>  <MolWeight> (347)
252.26798

>  <Cat> (347)
S1391

>  <Name> (347)
Oxcarbazepine

>  <Synonyms> (347)
Trileptal

>  <Target> (347)
Sodium Channel

>  <Form> (347)
Free Base

>  <CAS> (347)
28721-07-5

>  <URL> (347)
http://www.selleckchem.com/products/Oxcarbazepine.html

$$$$
H-89.cdx
csChFnd80/05051915552D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 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
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 20 21  1  0  0  0  0
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 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (348)
1173

>  <Formula> (348)
C20H22BrCl2N3O2S

>  <MolWeight> (348)
519.28258

>  <Cat> (348)
S1582

>  <Name> (348)
H 89 2HCl

>  <Synonyms> (348)
N/A

>  <Target> (348)
S6 Kinase

>  <Form> (348)
Dihydrochloride

>  <CAS> (348)
130964-39-5

>  <URL> (348)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Pranlukast.cdx
csChFnd80/05051915552D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.8488    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
  7 11  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 25 19  1  0  0  0  0
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 31 32  2  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (349)
1176

>  <Formula> (349)
C27H23N5O4

>  <MolWeight> (349)
481.50262

>  <Cat> (349)
S1829

>  <Name> (349)
Pranlukast

>  <Synonyms> (349)
N/A

>  <Target> (349)
Others

>  <Form> (349)
Free Base

>  <CAS> (349)
103177-37-3

>  <URL> (349)
http://www.selleckchem.com/products/pranlukast.html

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/05051915552D

 60 62  0  0  0  0  0  0  0  0999 V2000
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   10.9246    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (350)
1179

>  <Formula> (350)
C43H75NO16

>  <MolWeight> (350)
862.0527

>  <Cat> (350)
S4060

>  <Name> (350)
Erythromycin Ethylsuccinate

>  <Synonyms> (350)
N/A

>  <Target> (350)
Antifection

>  <Form> (350)
Free Base

>  <CAS> (350)
1264-62-6

>  <URL> (350)
http://www.selleckchem.com/products/erythromycin-ethylsuccinate.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/05051915552D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    2.2257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (351)
1185

>  <Formula> (351)
C9H10N4O2S2

>  <MolWeight> (351)
270.3313

>  <Cat> (351)
S1957

>  <Name> (351)
Sulfamethizole (Proklar)

>  <Synonyms> (351)
Proklar

>  <Target> (351)
Antifection

>  <Form> (351)
Free Base

>  <CAS> (351)
144-82-1

>  <URL> (351)
http://www.selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/05051915552D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (352)
1192

>  <Formula> (352)
C26H28Cl2F2N2

>  <MolWeight> (352)
477.4167264

>  <Cat> (352)
S2030

>  <Name> (352)
Flunarizine 2HCl

>  <Synonyms> (352)
N/A

>  <Target> (352)
Calcium Channel

>  <Form> (352)
2HCl

>  <CAS> (352)
30484-77-6

>  <URL> (352)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/05051915552D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (353)
1195

>  <Formula> (353)
C14H21Br2ClN2

>  <MolWeight> (353)
412.59094

>  <Cat> (353)
S2060

>  <Name> (353)
Bromhexine HCl

>  <Synonyms> (353)
N/A

>  <Target> (353)
Others

>  <Form> (353)
HCl

>  <CAS> (353)
611-75-6

>  <URL> (353)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/05051915552D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5881    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1068    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3922    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (354)
1204

>  <Formula> (354)
C66H68CaF2N4O10

>  <MolWeight> (354)
1155.3417264

>  <Cat> (354)
S2077

>  <Name> (354)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (354)
N/A

>  <Target> (354)
HMG-CoA Reductase

>  <Form> (354)
Calcium 

>  <CAS> (354)
134523-03-8

>  <URL> (354)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Cleviprex.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (355)
1207

>  <Formula> (355)
C21H23Cl2NO6

>  <MolWeight> (355)
456.31642

>  <Cat> (355)
S2080

>  <Name> (355)
Clevidipine Butyrate

>  <Synonyms> (355)
N/A

>  <Target> (355)
Calcium Channel

>  <Form> (355)
Free Base

>  <CAS> (355)
167221-71-8

>  <URL> (355)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/05051915552D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (356)
1210

>  <Formula> (356)
C13H17ClN2

>  <MolWeight> (356)
236.74048

>  <Cat> (356)
S2090

>  <Name> (356)
Dexmedetomidine HCl (Precedex)

>  <Synonyms> (356)
N/A

>  <Target> (356)
Androgen Receptor

>  <Form> (356)
HCl

>  <CAS> (356)
145108-58-3

>  <URL> (356)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Bexarotene.cdx
csChFnd80/05051915552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (357)
1212

>  <Formula> (357)
C24H28O2

>  <MolWeight> (357)
348.47792

>  <Cat> (357)
S2098

>  <Name> (357)
Bexarotene

>  <Synonyms> (357)
N/A

>  <Target> (357)
Retinoid Receptor

>  <Form> (357)
Free Base

>  <CAS> (357)
153559-49-0

>  <URL> (357)
http://www.selleckchem.com/products/bexarotene.html

$$$$
Gabexate mesylate.cdx
csChFnd80/05051915552D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (358)
1214

>  <Formula> (358)
C17H27N3O7S

>  <MolWeight> (358)
417.47718

>  <Cat> (358)
S2101

>  <Name> (358)
Gabexate mesylate

>  <Synonyms> (358)
N/A

>  <Target> (358)
Proteasome

>  <Form> (358)
Mesylate

>  <CAS> (358)
56974-61-9

>  <URL> (358)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/05051915552D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (359)
1215

>  <Formula> (359)
C13H17NO3S

>  <MolWeight> (359)
267.34398

>  <Cat> (359)
S2102

>  <Name> (359)
Rasagiline mesylate

>  <Synonyms> (359)
N/A

>  <Target> (359)
MAO

>  <Form> (359)
Mesylate

>  <CAS> (359)
161735-79-1

>  <URL> (359)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/05051915552D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8924    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    2.1394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (360)
1217

>  <Formula> (360)
C31H45ClN2O5S

>  <MolWeight> (360)
593.2174

>  <Cat> (360)
S2114

>  <Name> (360)
Dronedarone HCl (Multaq)

>  <Synonyms> (360)
N/A

>  <Target> (360)
Potassium Channel,Sodium

>  <Form> (360)
HCl

>  <CAS> (360)
141625-93-6

>  <URL> (360)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Levosimendan.cdx
csChFnd80/05051915552D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (361)
1222

>  <Formula> (361)
C14H12N6O

>  <MolWeight> (361)
280.28468

>  <Cat> (361)
S2446

>  <Name> (361)
Levosimendan

>  <Synonyms> (361)
N/A

>  <Target> (361)
Calcium Channel

>  <Form> (361)
Free Base

>  <CAS> (361)
141505-33-1

>  <URL> (361)
http://www.selleckchem.com/products/levosimendan.html

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/05051915552D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (362)
1230

>  <Formula> (362)
C19H19N3O6

>  <MolWeight> (362)
385.37066

>  <Cat> (362)
S2721

>  <Name> (362)
Nilvadipine (ARC029)

>  <Synonyms> (362)
N/A

>  <Target> (362)
Calcium Channel

>  <Form> (362)
Free Base

>  <CAS> (362)
75530-68-6

>  <URL> (362)
http://www.selleckchem.com/products/nilvadipine-arc029.html

$$$$
Pazopanib.cdx
csChFnd80/05051915552D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9792    3.5000    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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 13 14  1  0  0  0  0
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 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (363)
1234

>  <Formula> (363)
C21H23N7O2S

>  <MolWeight> (363)
437.51802

>  <Cat> (363)
S3012

>  <Name> (363)
Pazopanib

>  <Synonyms> (363)
N/A

>  <Target> (363)
VEGFR

>  <Form> (363)
Free Base

>  <CAS> (363)
444731-52-6

>  <URL> (363)
http://www.selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/05051915552D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (364)
1236

>  <Formula> (364)
C9H8O4

>  <MolWeight> (364)
180.15742

>  <Cat> (364)
S3017

>  <Name> (364)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (364)
N/A

>  <Target> (364)
COX

>  <Form> (364)
Free Base

>  <CAS> (364)
50-78-2

>  <URL> (364)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/05051915552D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (365)
1241

>  <Formula> (365)
C18H14N4O5S

>  <MolWeight> (365)
398.39256

>  <Cat> (365)
S1576

>  <Name> (365)
Sulfasalazine (Azulfidine)

>  <Synonyms> (365)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (365)
COX,NF-¦ÊB

>  <Form> (365)
Free Base

>  <CAS> (365)
599-79-1

>  <URL> (365)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
BAY 11-7082.cdx
csChFnd80/05051915552D

 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
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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M  END
>  <Mol_ID> (366)
1243

>  <Formula> (366)
C10H9NO2S

>  <MolWeight> (366)
207.24896

>  <Cat> (366)
S2913

>  <Name> (366)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (366)
N/A

>  <Target> (366)
I¦ÊB/IKK

>  <Form> (366)
Free Base

>  <CAS> (366)
19542-67-7

>  <URL> (366)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/05051915552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (367)
1244

>  <Formula> (367)
C15H9Cl2NO2

>  <MolWeight> (367)
306.14346

>  <Cat> (367)
S2927

>  <Name> (367)
Apoptosis Activator 2

>  <Synonyms> (367)
N/A

>  <Target> (367)
Caspase

>  <Form> (367)
Free Base

>  <CAS> (367)
79183-19-0

>  <URL> (367)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/05051915552D

 21 22  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
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>  <Formula> (368)
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>  <Name> (368)
Pifithrin-¦Á (PFT¦Á) HBr

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>  <Target> (368)
p53

>  <Form> (368)
HBr

>  <CAS> (368)
63208-82-2

>  <URL> (368)
http://www.selleckchem.com/products/pifithrin-alpha.html

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>  <MolWeight> (369)
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>  <Target> (369)
AMPK

>  <Form> (369)
Free Base

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2627-69-2

>  <URL> (369)
http://www.selleckchem.com/products/Acadesine.html

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>  <Formula> (370)
C19H21F3N6

>  <MolWeight> (370)
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PF-4708671

>  <Synonyms> (370)
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>  <Target> (370)
S6 Kinase

>  <Form> (370)
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>  <CAS> (370)
1255517-76-0

>  <URL> (370)
http://www.selleckchem.com/products/pf-4708671.html

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>  <Target> (371)
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>  <CAS> (371)
1403764-72-6

>  <URL> (371)
http://www.selleckchem.com/products/pfl-1.html

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SL327.cdx
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>  <URL> (372)
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M  END
>  <Mol_ID> (373)
1269

>  <Formula> (373)
C24H40O3

>  <MolWeight> (373)
376.5726

>  <Cat> (373)
S4003

>  <Name> (373)
Lithocholic acid

>  <Synonyms> (373)
N/A

>  <Target> (373)
FXR

>  <Form> (373)
Free Base

>  <CAS> (373)
434-13-9

>  <URL> (373)
http://www.selleckchem.com/products/lithocholic-acid.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/05051915552D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (374)
1274

>  <Formula> (374)
C13H19NO4S

>  <MolWeight> (374)
285.35926

>  <Cat> (374)
S4022

>  <Name> (374)
Probenecid (Benemid) 

>  <Synonyms> (374)
Probalan

>  <Target> (374)
TRPV

>  <Form> (374)
Free Base

>  <CAS> (374)
57-66-9

>  <URL> (374)
http://www.selleckchem.com/products/probenecid-benemid.html

$$$$
JNK-IN-8.cdx
csChFnd80/05051915552D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
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 31 32  1  0  0  0  0
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 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
>  <Mol_ID> (375)
1280

>  <Formula> (375)
C29H29N7O2

>  <MolWeight> (375)
507.58626

>  <Cat> (375)
S4901

>  <Name> (375)
JNK-IN-8

>  <Synonyms> (375)
N/A

>  <Target> (375)
Free Base

>  <Form> (375)
Free Base

>  <CAS> (375)
1410880-22-6

>  <URL> (375)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
SN-38.cdx
csChFnd80/05051915552D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6228    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (376)
1284

>  <Formula> (376)
C22H20N2O5

>  <MolWeight> (376)
392.4046

>  <Cat> (376)
S4908

>  <Name> (376)
SN-38

>  <Synonyms> (376)
N/A

>  <Target> (376)
Topoisomerase

>  <Form> (376)
Free Base

>  <CAS> (376)
86639-52-3

>  <URL> (376)
http://www.selleckchem.com/products/sn-38.html

$$$$
Vitamin D2.cdx
csChFnd80/05051915552D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9438    7.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6584    9.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    5.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    9.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (377)
1301

>  <Formula> (377)
C28H44O

>  <MolWeight> (377)
396.64836

>  <Cat> (377)
S4035

>  <Name> (377)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (377)
N/A

>  <Target> (377)
DNA/RNA Synthesis

>  <Form> (377)
Free Base

>  <CAS> (377)
50-14-6

>  <URL> (377)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Guanidine HCl.cdx
csChFnd80/05051915552D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (378)
1313

>  <Formula> (378)
CH6ClN3

>  <MolWeight> (378)
95.53144

>  <Cat> (378)
S4070

>  <Name> (378)
Guanidine (Aminoformamidine) HCl

>  <Synonyms> (378)
N/A

>  <Target> (378)
Others

>  <Form> (378)
Hydrochloride

>  <CAS> (378)
18264

>  <URL> (378)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/05051915552D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (379)
1322

>  <Formula> (379)
C8H9N2NaO3S

>  <MolWeight> (379)
236.22343

>  <Cat> (379)
S4081

>  <Name> (379)
Sulfacetamide Sodium

>  <Synonyms> (379)
N/A

>  <Target> (379)
Autophagy

>  <Form> (379)
Sodium Salt

>  <CAS> (379)
127-56-0

>  <URL> (379)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/05051915552D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (380)
1334

>  <Formula> (380)
C10H11NaO2

>  <MolWeight> (380)
186.18291

>  <Cat> (380)
S4125

>  <Name> (380)
Sodium Phenylbutyrate

>  <Synonyms> (380)
N/A

>  <Target> (380)
HDAC

>  <Form> (380)
Sodium Salt

>  <CAS> (380)
1716-12-7

>  <URL> (380)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
penfluridol.cdx
csChFnd80/05051915552D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2106    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    8.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    9.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    7.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   10.9563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    8.9649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   10.4273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (381)
1371

>  <Formula> (381)
C28H27ClF5NO

>  <MolWeight> (381)
523.965096

>  <Cat> (381)
S4151

>  <Name> (381)
Penfluridol

>  <Synonyms> (381)
TLP-607

>  <Target> (381)
Dopamine Receptor

>  <Form> (381)
Free Base

>  <CAS> (381)
26864-56-2

>  <URL> (381)
http://www.selleckchem.com/products/penfluridol.html

$$$$
Sulfaguanidine.cdx
csChFnd80/05051915552D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (382)
1374

>  <Formula> (382)
C7H10N4O2S

>  <MolWeight> (382)
214.2449

>  <Cat> (382)
S4175

>  <Name> (382)
Sulfaguanidine

>  <Synonyms> (382)
N/A

>  <Target> (382)
Antifection

>  <Form> (382)
Free Base

>  <CAS> (382)
57-67-0

>  <URL> (382)
http://www.selleckchem.com/products/sulfaguanidine.html

$$$$
Bergapten.cdx
csChFnd80/05051915552D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (383)
1384

>  <Formula> (383)
C12H8O4

>  <MolWeight> (383)
216.18952

>  <Cat> (383)
S4239

>  <Name> (383)
Bergapten

>  <Synonyms> (383)
N/A

>  <Target> (383)
DNA/RNA Synthesis

>  <Form> (383)
Free Base

>  <CAS> (383)
484-20-8

>  <URL> (383)
http://www.selleckchem.com/products/bergapten.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/05051915552D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5511    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (384)
1394

>  <Formula> (384)
C26H30ClN3O6

>  <MolWeight> (384)
515.9859

>  <Cat> (384)
S4181

>  <Name> (384)
Nicardipine HCl

>  <Synonyms> (384)
N/A

>  <Target> (384)
Calcium Channel

>  <Form> (384)
Hydrochloride

>  <CAS> (384)
54527-84-3

>  <URL> (384)
http://www.selleckchem.com/products/nicardipine-hcl.html

$$$$
b-AP15.cdx
csChFnd80/05051915552D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   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
   12.1244    5.6000    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
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   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 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
 13 24  1  0  0  0  0
 16 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (385)
1400

>  <Formula> (385)
C22H17N3O6

>  <MolWeight> (385)
419.38688

>  <Cat> (385)
S4920

>  <Name> (385)
b-AP15

>  <Synonyms> (385)
N/A

>  <Target> (385)
DUB

>  <Form> (385)
Free Base

>  <CAS> (385)
1009817-63-3

>  <URL> (385)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/05051915552D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065    1.4793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (386)
1406

>  <Formula> (386)
C16H26ClNO4

>  <MolWeight> (386)
331.83494

>  <Cat> (386)
S4100

>  <Name> (386)
Esmolol HCl

>  <Synonyms> (386)
N/A

>  <Target> (386)
Adrenergic Receptor

>  <Form> (386)
Hydrochloride

>  <CAS> (386)
81161-17-3, 81147-92-4(free base)

>  <URL> (386)
http://www.selleckchem.com/products/esmolol-hcl.html

$$$$
Cysteamine HCl.cdx
csChFnd80/05051915552D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (387)
1430

>  <Formula> (387)
C2H8ClNS

>  <MolWeight> (387)
113.60962

>  <Cat> (387)
S4206

>  <Name> (387)
Cysteamine HCl

>  <Synonyms> (387)
N/A

>  <Target> (387)
Others

>  <Form> (387)
Hydrochloride

>  <CAS> (387)
156-57-0

>  <URL> (387)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
mevastatin.cdx
csChFnd80/05051915552D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (388)
1437

>  <Formula> (388)
C23H34O5

>  <MolWeight> (388)
390.51306

>  <Cat> (388)
S4223

>  <Name> (388)
Mevastatin

>  <Synonyms> (388)
N/A

>  <Target> (388)
HMG-CoA Reductase

>  <Form> (388)
Free Base

>  <CAS> (388)
73573-88-3

>  <URL> (388)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Montelukast sodium.cdx
csChFnd80/05051915552D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.8842    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (389)
1439

>  <Formula> (389)
C35H35ClNNaO3S

>  <MolWeight> (389)
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S4211

>  <Name> (389)
Montelukast Sodium

>  <Synonyms> (389)
N/A

>  <Target> (389)
LTR

>  <Form> (389)
Sodium Salt

>  <CAS> (389)
151767-02-1

>  <URL> (389)
http://www.selleckchem.com/products/montelukast-sodium.html

$$$$
HA14-1.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (390)
1456

>  <Formula> (390)
C17H17BrN2O5

>  <MolWeight> (390)
409.23128

>  <Cat> (390)
S1071

>  <Name> (390)
HA14-1

>  <Synonyms> (390)
HA141

>  <Target> (390)
Bcl-2

>  <Form> (390)
Free Base

>  <CAS> (390)
65673-63-4

>  <URL> (390)
http://www.selleckchem.com/products/HA14-1.html

$$$$
Latrepirdine.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (391)
1457

>  <Formula> (391)
C21H27Cl2N3

>  <MolWeight> (391)
392.36518

>  <Cat> (391)
S1245

>  <Name> (391)
Latrepirdine 2HCl

>  <Synonyms> (391)
Dimebolin

>  <Target> (391)
GluR

>  <Form> (391)
Dihydrochloride

>  <CAS> (391)
97657-92-6

>  <URL> (391)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Aloe-emodin.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (392)
1459

>  <Formula> (392)
C15H10O5

>  <MolWeight> (392)
270.2369

>  <Cat> (392)
S2259

>  <Name> (392)
Aloe-emodin

>  <Synonyms> (392)
N/A

>  <Target> (392)
Antifection

>  <Form> (392)
Free Base

>  <CAS> (392)
481-72-1

>  <URL> (392)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
VX-745.cdx
csChFnd80/05051915552D

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 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (393)
1463

>  <Formula> (393)
C19H9Cl2F2N3OS

>  <MolWeight> (393)
436.2620664

>  <Cat> (393)
S1458

>  <Name> (393)
VX-745

>  <Synonyms> (393)
N/A

>  <Target> (393)
p38 MAPK 

>  <Form> (393)
Free Base

>  <CAS> (393)
209410-46-8

>  <URL> (393)
http://www.selleckchem.com/products/VX-745.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/05051915552D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9359    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   22.2425    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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 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (394)
1465

>  <Formula> (394)
C23H32Cl3N3O

>  <MolWeight> (394)
472.87868

>  <Cat> (394)
S4255

>  <Name> (394)
Quinacrine 2HCl

>  <Synonyms> (394)
N/A

>  <Target> (394)
Phospholipase (e.g. PLA)

>  <Form> (394)
Dihydrochloride

>  <CAS> (394)
25329

>  <URL> (394)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/05051915552D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (395)
1466

>  <Formula> (395)
C8H7NO2S

>  <MolWeight> (395)
181.21168

>  <Cat> (395)
S2930

>  <Name> (395)
Pifithrin-¦Ì

>  <Synonyms> (395)
NSC 303580, PFT¦Ì

>  <Target> (395)
p53

>  <Form> (395)
Free Base

>  <CAS> (395)
64984-31-2

>  <URL> (395)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
spironolactone.cdx
csChFnd80/05051915552D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  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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 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (396)
1479

>  <Formula> (396)
C24H32O4S

>  <MolWeight> (396)
416.57348

>  <Cat> (396)
S4054

>  <Name> (396)
spironolactone

>  <Synonyms> (396)
N/A

>  <Target> (396)
Androgen Receptor

>  <Form> (396)
Free Base

>  <CAS> (396)
19000

>  <URL> (396)
http://www.selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/05051915552D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  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
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
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  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
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 18 19  1  0  0  0  0
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 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (397)
1480

>  <Formula> (397)
C15H12O7

>  <MolWeight> (397)
304.25158

>  <Cat> (397)
S2366

>  <Name> (397)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (397)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (397)
VEGFR

>  <Form> (397)
Free Base

>  <CAS> (397)
480-18-2

>  <URL> (397)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/05051915552D

 79 85  0  0  0  0  0  0  0  0999 V2000
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   11.3131    8.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4902    9.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9213    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    8.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2749    9.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (398)
1499

>  <Formula> (398)
C53H66N4O20

>  <MolWeight> (398)
1079.10594

>  <Cat> (398)
S4269

>  <Name> (398)
Vinorelbine Tartrate

>  <Synonyms> (398)
N/A

>  <Target> (398)
Microtubule Associated

>  <Form> (398)
Tartrate

>  <CAS> (398)
125317-39-7

>  <URL> (398)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (399)
1500

>  <Formula> (399)
C25H35ClN4O2S

>  <MolWeight> (399)
491.089

>  <Cat> (399)
S4900

>  <Name> (399)
Tenovin-6

>  <Synonyms> (399)
N/A

>  <Target> (399)
p53,Sirtuin

>  <Form> (399)
Free Base

>  <CAS> (399)
1011557-82-6

>  <URL> (399)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (400)
1503

>  <Formula> (400)
C46H58N4O14S

>  <MolWeight> (400)
923.03612

>  <Cat> (400)
S1241

>  <Name> (400)
Vincristine Sulfate

>  <Synonyms> (400)
Leurocristine

>  <Target> (400)
Microtubule Associ

>  <Form> (400)
Free Base

>  <CAS> (400)
2068-78-2

>  <URL> (400)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (401)
1505

>  <Formula> (401)
C19H20F3IN2O5S

>  <MolWeight> (401)
572.3371796

>  <Cat> (401)
S1089

>  <Name> (401)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (401)
BAY 869766

>  <Target> (401)
MEK

>  <Form> (401)
Free Base

>  <CAS> (401)
923032-37-5

>  <URL> (401)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Dicoumarol.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (402)
1521

>  <Formula> (402)
C19H12O6

>  <MolWeight> (402)
336.29498

>  <Cat> (402)
S4299

>  <Name> (402)
Dicoumarol

>  <Synonyms> (402)
Dicumarol

>  <Target> (402)
Others

>  <Form> (402)
Free Base

>  <CAS> (402)
66-76-2

>  <URL> (402)
http://www.selleckchem.com/products/dicoumarol.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (403)
1522

>  <Formula> (403)
C13H22ClN3O

>  <MolWeight> (403)
271.78628

>  <Cat> (403)
S4294

>  <Name> (403)
Procainamide HCl

>  <Synonyms> (403)
N/A

>  <Target> (403)
Sodium Channel

>  <Form> (403)
Hydrochloride

>  <CAS> (403)
614-39-1

>  <URL> (403)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/05051915552D

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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
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  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (404)
1525

>  <Formula> (404)
C17H17ClF6N2O

>  <MolWeight> (404)
414.7730992

>  <Cat> (404)
S4420

>  <Name> (404)
Mefloquine HCl

>  <Synonyms> (404)
N/A

>  <Target> (404)
Antifection

>  <Form> (404)
Hydrochloride

>  <CAS> (404)
51773-92-3

>  <URL> (404)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/05051915552D

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 84 86  2  0  0  0  0
M  END
>  <Mol_ID> (405)
1526

>  <Formula> (405)
C64H110N6O16

>  <MolWeight> (405)
1219.5888

>  <Cat> (405)
S2199

>  <Name> (405)
Aliskiren Hemifumarate

>  <Synonyms> (405)
N/A

>  <Target> (405)
RAAS

>  <Form> (405)
fumarate salt

>  <CAS> (405)
173334-58-2

>  <URL> (405)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/05051915552D

 58 61  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (406)
1535

>  <Formula> (406)
C44H69NO12

>  <MolWeight> (406)
804.01816

>  <Cat> (406)
S5003

>  <Name> (406)
Tacrolimus (FK506)

>  <Synonyms> (406)
FR900506

>  <Target> (406)
mTOR

>  <Form> (406)
Free Base

>  <CAS> (406)
104987-11-3

>  <URL> (406)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (407)
1537

>  <Formula> (407)
C17H18N6

>  <MolWeight> (407)
306.36502

>  <Cat> (407)
S1378

>  <Name> (407)
Ruxolitinib (INCB018424)

>  <Synonyms> (407)
N/A

>  <Target> (407)
JAK

>  <Form> (407)
Free Base

>  <CAS> (407)
941678-49-5

>  <URL> (407)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (408)
1538

>  <Formula> (408)
C56H87NO16

>  <MolWeight> (408)
1030.28708

>  <Cat> (408)
S1044

>  <Name> (408)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (408)
N/A

>  <Target> (408)
mTOR

>  <Form> (408)
Free Base

>  <CAS> (408)
162635-04-3

>  <URL> (408)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (409)
1546

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C18H29ClN2O

>  <MolWeight> (409)
324.88866

>  <Cat> (409)
S4061

>  <Name> (409)
Levobupivacaine HCl

>  <Synonyms> (409)
N/A

>  <Target> (409)
Sodium Channel

>  <Form> (409)
Hydrochloride

>  <CAS> (409)
27262-48-2

>  <URL> (409)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
PF-2341066.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (410)
1550

>  <Formula> (410)
C21H22Cl2FN5O

>  <MolWeight> (410)
450.3366832

>  <Cat> (410)
S1068

>  <Name> (410)
Crizotinib (PF-02341066)

>  <Synonyms> (410)
N/A 

>  <Target> (410)
c-Met, ALK

>  <Form> (410)
Free Base

>  <CAS> (410)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (410)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
S4002.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (411)
1553

>  <Formula> (411)
C16H20F6N5O6P

>  <MolWeight> (411)
523.3240802

>  <Cat> (411)
S4002

>  <Name> (411)
Sitagliptin phosphate monohydrate

>  <Synonyms> (411)
MK-0431

>  <Target> (411)
DPP-4

>  <Form> (411)
phosphate &monohydrate

>  <CAS> (411)
654671-77-9

>  <URL> (411)
http://www.selleckchem.com/products/Sitagliptin.html

$$$$
S4059.cdx
csChFnd80/05051915552D

 15 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (412)
1555

>  <Formula> (412)
C5FeN6Na2O

>  <MolWeight> (412)
261.91764

>  <Cat> (412)
S4059

>  <Name> (412)
Sodium Nitroprusside

>  <Synonyms> (412)
N/A

>  <Target> (412)
Others

>  <Form> (412)
Fe complex

>  <CAS> (412)
14402-89-2

>  <URL> (412)
http://www.selleckchem.com/products/sodium-nitroprusside.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (413)
1558

>  <Formula> (413)
C32H34O10

>  <MolWeight> (413)
578.60636

>  <Cat> (413)
S2303

>  <Name> (413)
gossypol-Acetic acid

>  <Synonyms> (413)
Pogosin, AT101

>  <Target> (413)
Dehydrogenase

>  <Form> (413)
Acetate

>  <CAS> (413)
12542-36-8

>  <URL> (413)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (414)
1559

>  <Formula> (414)
C21H28Cl2N6O2

>  <MolWeight> (414)
467.39202

>  <Cat> (414)
S1096

>  <Name> (414)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (414)
N/A

>  <Target> (414)
HDAC

>  <Form> (414)
Dihydrochloride

>  <CAS> (414)
875320-31-3

>  <URL> (414)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
S1263.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (415)
1562

>  <Formula> (415)
C22H18Cl2N8

>  <MolWeight> (415)
465.33792

>  <Cat> (415)
S1263

>  <Name> (415)
CHIR-99021 (CT99021)

>  <Synonyms> (415)
N/A

>  <Target> (415)
GSK-3

>  <Form> (415)
Free Base

>  <CAS> (415)
252917-06-9

>  <URL> (415)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (416)
1563

>  <Formula> (416)
C21H20ClNO5

>  <MolWeight> (416)
401.8402

>  <Cat> (416)
S1230

>  <Name> (416)
Flavopiridol (Alvocidib)

>  <Synonyms> (416)
NSC 649890 HCl,HMR-1275

>  <Target> (416)
CDK

>  <Form> (416)
Free Base

>  <CAS> (416)
146426-40-6

>  <URL> (416)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/05051915552D

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 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> (417)
1564

>  <Formula> (417)
C32H37NO8

>  <MolWeight> (417)
563.63808

>  <Cat> (417)
S1238

>  <Name> (417)
Tamoxifen

>  <Synonyms> (417)
10540-29-1

>  <Target> (417)
Estrogen/progestogen Receptor

>  <Form> (417)
Free Base

>  <CAS> (417)
ICI 46474

>  <URL> (417)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/05051915552D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7223    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  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
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  2 10  1  6  0  0  0
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  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
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 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  1  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 42 43  1  0  0  0  0
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 44 40  1  0  0  0  0
 44 45  1  0  0  0  0
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 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 49 31  1  6  0  0  0
 48 53  1  0  0  0  0
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 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (418)
1565

>  <Formula> (418)
C46H60N4O13S

>  <MolWeight> (418)
909.0526

>  <Cat> (418)
S4505

>  <Name> (418)
Vinblastine sulfate

>  <Synonyms> (418)
NSC49842

>  <Target> (418)
Microtubule Associated

>  <Form> (418)
Free Base

>  <CAS> (418)
143-67-9

>  <URL> (418)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/05051915552D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (419)
1566

>  <Formula> (419)
C4H6N4O3S2

>  <MolWeight> (419)
222.24544

>  <Cat> (419)
S4506

>  <Name> (419)
Acetazolamide

>  <Synonyms> (419)
Diamox

>  <Target> (419)
Carbonic Anhydrase

>  <Form> (419)
Free Base

>  <CAS> (419)
59-66-5

>  <URL> (419)
http://www.selleckchem.com/products/acetazolamide.html

$$$$

csChFnd80/05051915552D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (420)
1582

>  <Formula> (420)
C6H13Li3O11

>  <MolWeight> (420)
281.98382

>  <Cat> (420)
S4519

>  <Name> (420)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (420)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (420)
Others

>  <Form> (420)
Free Base

>  <CAS> (420)
6080-58-6

>  <URL> (420)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
Aceglutamide.cdx
csChFnd80/05051915552D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (421)
1589

>  <Formula> (421)
C7H12N2O4

>  <MolWeight> (421)
188.18118

>  <Cat> (421)
S4512

>  <Name> (421)
Aceglutamide

>  <Synonyms> (421)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (421)
Others

>  <Form> (421)
Free Base

>  <CAS> (421)
2490-97-3

>  <URL> (421)
http://www.selleckchem.com/products/aceglutamide.html

$$$$
Danthron.cdx
csChFnd80/05051915552D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (422)
1595

>  <Formula> (422)
C14H8O4

>  <MolWeight> (422)
240.21092

>  <Cat> (422)
S4561

>  <Name> (422)
Danthron

>  <Synonyms> (422)
chrysazin, Antrapurol

>  <Target> (422)
Others

>  <Form> (422)
Free Base

>  <CAS> (422)
117-10-2

>  <URL> (422)
http://www.selleckchem.com/products/danthron.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/05051915552D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (423)
1597

>  <Formula> (423)
C14H24Cl2N2O3

>  <MolWeight> (423)
339.25796

>  <Cat> (423)
S4543

>  <Name> (423)
Trimetazidine dihydrochloride

>  <Synonyms> (423)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (423)
Others

>  <Form> (423)
Dihydrochloride

>  <CAS> (423)
13171-25-0

>  <URL> (423)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/05051915552D

 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> (424)
1598

>  <Formula> (424)
C16H14F2N3NaO4S

>  <MolWeight> (424)
405.3516364

>  <Cat> (424)
S4538

>  <Name> (424)
Pantoprazole sodium

>  <Synonyms> (424)
SKF96022 sodium, BY-1023 sodium

>  <Target> (424)
Proton Pump

>  <Form> (424)
Free Base

>  <CAS> (424)
138786-67-1

>  <URL> (424)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/05051915552D

 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> (425)
1599

>  <Formula> (425)
C7H6O3

>  <MolWeight> (425)
138.12074

>  <Cat> (425)
S4539

>  <Name> (425)
Salicylic acid

>  <Synonyms> (425)
2-Hydroxybenzoic acid

>  <Target> (425)
COX

>  <Form> (425)
Free Base

>  <CAS> (425)
69-72-7

>  <URL> (425)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Xylitol.cdx
csChFnd80/05051915552D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (426)
1615

>  <Formula> (426)
C5H12O5

>  <MolWeight> (426)
152.14578

>  <Cat> (426)
S4546

>  <Name> (426)
Xylitol

>  <Synonyms> (426)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (426)
Others

>  <Form> (426)
Free Base

>  <CAS> (426)
87-99-0

>  <URL> (426)
http://www.selleckchem.com/products/xylitol.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/05051915552D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (427)
1620

>  <Formula> (427)
C9H6N2O3

>  <MolWeight> (427)
190.15554

>  <Cat> (427)
S4591

>  <Name> (427)
Nitroxoline

>  <Synonyms> (427)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (427)
Topoisomerase

>  <Form> (427)
Free Base

>  <CAS> (427)
4008-48-4

>  <URL> (427)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/05051915552D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (428)
1623

>  <Formula> (428)
C13H13N3O5S2

>  <MolWeight> (428)
355.38942

>  <Cat> (428)
S4585

>  <Name> (428)
Succinylsulfathiazole

>  <Synonyms> (428)
Succinylsulphathiazole

>  <Target> (428)
Antifection

>  <Form> (428)
Free Base

>  <CAS> (428)
116-43-8

>  <URL> (428)
http://www.selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/05051915552D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (429)
1627

>  <Formula> (429)
C13H12N2O3S

>  <MolWeight> (429)
276.31098

>  <Cat> (429)
S4576

>  <Name> (429)
Sulfabenzamide

>  <Synonyms> (429)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (429)
Antifection

>  <Form> (429)
Free Base

>  <CAS> (429)
127-71-9

>  <URL> (429)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/05051915552D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (430)
1634

>  <Formula> (430)
C8H7ClN2O2S

>  <MolWeight> (430)
230.67138

>  <Cat> (430)
S4630

>  <Name> (430)
Diazoxide

>  <Synonyms> (430)
Sch-6783, SRG-95213, Proglycem

>  <Target> (430)
Potassium Channel

>  <Form> (430)
Free Base

>  <CAS> (430)
364-98-7

>  <URL> (430)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/05051915552D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.1582    3.3601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1582    4.7831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4956    2.9399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8155    2.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    5.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5003    5.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    4.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    6.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    1.3276    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2901    2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1582    1.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (431)
1649

>  <Formula> (431)
C6H9NO6

>  <MolWeight> (431)
191.13876

>  <Cat> (431)
S4633

>  <Name> (431)
Isosorbide Mononitrate

>  <Synonyms> (431)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (431)
Others

>  <Form> (431)
Free Base

>  <CAS> (431)
16051-77-7

>  <URL> (431)
http://www.selleckchem.com/products/isosorbide-mononitrate.html

$$$$
Triclosan.cdx
csChFnd80/05051915552D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (432)
1661

>  <Formula> (432)
C12H7Cl3O2

>  <MolWeight> (432)
289.54178

>  <Cat> (432)
S4541

>  <Name> (432)
Triclosan

>  <Synonyms> (432)
Irgasan, Cloxifenolum

>  <Target> (432)
Antifection

>  <Form> (432)
Free Base

>  <CAS> (432)
3380-34-5

>  <URL> (432)
http://www.selleckchem.com/products/triclosan.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/05051915552D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (433)
1677

>  <Formula> (433)
C20H26N2O2

>  <MolWeight> (433)
326.43264

>  <Cat> (433)
S4648

>  <Name> (433)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (433)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (433)
Calcium Channel

>  <Form> (433)
Sodium salt hemiheptahydrate

>  <CAS> (433)
24868-20-0

>  <URL> (433)
http://www.selleckchem.com/products/dantrolene-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/05051915552D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (434)
1685

>  <Formula> (434)
C9H5ClINO

>  <MolWeight> (434)
305.49957

>  <Cat> (434)
S4601

>  <Name> (434)
Clioquinol

>  <Synonyms> (434)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (434)
Antifection

>  <Form> (434)
Free Base

>  <CAS> (434)
130-26-7

>  <URL> (434)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/05051915552D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    2.6238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    2.4512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (435)
1686

>  <Formula> (435)
C14H9ClF3NO2

>  <MolWeight> (435)
315.6749696

>  <Cat> (435)
S4685

>  <Name> (435)
Efavirenz

>  <Synonyms> (435)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (435)
Reverse Transcriptase

>  <Form> (435)
Free Base

>  <CAS> (435)
154598-52-4

>  <URL> (435)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/05051915552D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (436)
1705

>  <Formula> (436)
C17H14N2

>  <MolWeight> (436)
246.30646

>  <Cat> (436)
S4728

>  <Name> (436)
3,3'-Diindolylmethane

>  <Synonyms> (436)
DIM

>  <Target> (436)
Others

>  <Form> (436)
Free Base

>  <CAS> (436)
24962

>  <URL> (436)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/05051915552D

 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> (437)
1728

>  <Formula> (437)
C30H52O3

>  <MolWeight> (437)
460.73208

>  <Cat> (437)
S4746

>  <Name> (437)
(20S)-Protopanaxadiol

>  <Synonyms> (437)
20-Epiprotopanaxadiol

>  <Target> (437)
Others

>  <Form> (437)
Free Base

>  <CAS> (437)
30636-90-9

>  <URL> (437)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/05051915552D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (438)
1729

>  <Formula> (438)
C14H12O4

>  <MolWeight> (438)
244.24268

>  <Cat> (438)
S4739

>  <Name> (438)
Oxyresveratrol

>  <Synonyms> (438)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (438)
Others

>  <Form> (438)
Free Base

>  <CAS> (438)
29700-22-9

>  <URL> (438)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
Genistin.cdx
csChFnd80/05051915552D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    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
   13.3284    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  2  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  1  0  0  0
  3 23  1  1  0  0  0
  2 24  1  6  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 22 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (439)
1732

>  <Formula> (439)
C21H20O10

>  <MolWeight> (439)
432.3775

>  <Cat> (439)
S2301

>  <Name> (439)
Genistin (Genistoside)

>  <Synonyms> (439)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (439)
Others

>  <Form> (439)
Free Base

>  <CAS> (439)
529-59-9

>  <URL> (439)
http://www.selleckchem.com/products/Genistin(Genistoside).html

$$$$
S4743 Wogonin.cdx
csChFnd80/05051915552D

 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> (440)
1734

>  <Formula> (440)
C16H12O5

>  <MolWeight> (440)
284.26348

>  <Cat> (440)
S4743

>  <Name> (440)
Wogonin

>  <Synonyms> (440)
Vogonin

>  <Target> (440)
CDK

>  <Form> (440)
Free Base

>  <CAS> (440)
632-85-9

>  <URL> (440)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/05051915552D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (441)
1735

>  <Formula> (441)
C8H11N2NaO4S

>  <MolWeight> (441)
254.23871

>  <Cat> (441)
S4750

>  <Name> (441)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (441)
N/A

>  <Target> (441)
Autophagy

>  <Form> (441)
sodium salt hyd

>  <CAS> (441)
6209-17-2

>  <URL> (441)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/05051915552D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.1812    5.1159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.1544    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  3  0  0  0  0
M  END
>  <Mol_ID> (442)
1736

>  <Formula> (442)
C20H22BrFN2O

>  <MolWeight> (442)
405.3038832

>  <Cat> (442)
S4749

>  <Name> (442)
Citalopram HBr

>  <Synonyms> (442)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (442)
5-HT Receptor

>  <Form> (442)
hydrobromide

>  <CAS> (442)
59729-32-7

>  <URL> (442)
http://www.selleckchem.com/products/citalopram-hbr.html

$$$$
Stavudine.cdx
csChFnd80/05051915552D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    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  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  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  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (443)
1745

>  <Formula> (443)
C10H12N2O4

>  <MolWeight> (443)
224.21328

>  <Cat> (443)
S1398

>  <Name> (443)
Stavudine

>  <Synonyms> (443)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (443)
Reverse Transcriptase

>  <Form> (443)
free base

>  <CAS> (443)
3056-17-5

>  <URL> (443)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/05051915552D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6830    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
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3927    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
   14.5282    3.4927    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
   12.1033    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4604    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    3.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2236    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    3.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4179    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0865    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 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 29  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (444)
1746

>  <Formula> (444)
C30H31F3N8O

>  <MolWeight> (444)
576.6153496

>  <Cat> (444)
S1369

>  <Name> (444)
Bafetinib (INNO-406)

>  <Synonyms> (444)
NS-187

>  <Target> (444)
Abl,Lyn

>  <Form> (444)
Free Base

>  <CAS> (444)
859212-16-1

>  <URL> (444)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/05051915552D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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M  END
>  <Mol_ID> (445)
1749

>  <Formula> (445)
C37H42Cl2N2O6

>  <MolWeight> (445)
681.64518

>  <Cat> (445)
S3609

>  <Name> (445)
Berbamine (dihydrochloride)

>  <Synonyms> (445)
N/A

>  <Target> (445)
NF-¦ÊB,bcr/abl

>  <Form> (445)
dihydrochloride

>  <CAS> (445)
6078-17-7

>  <URL> (445)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (446)
1753

>  <Formula> (446)
C37H40N2O6

>  <MolWeight> (446)
608.7233

>  <Cat> (446)
S3606

>  <Name> (446)
Fangchinoline

>  <Synonyms> (446)
N/A

>  <Target> (446)
HIV-1

>  <Form> (446)
free base

>  <CAS> (446)
33889-68-8

>  <URL> (446)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/05051915552D

 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
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    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (447)
1758

>  <Formula> (447)
C19H22ClN

>  <MolWeight> (447)
299.83768

>  <Cat> (447)
S3698

>  <Name> (447)
Nortriptyline hydrochloride

>  <Synonyms> (447)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (447)
Kv channels

>  <Form> (447)
hydrochloride

>  <CAS> (447)
894-71-3

>  <URL> (447)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/05051915552D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (448)
1762

>  <Formula> (448)
C4H7NO2

>  <MolWeight> (448)
101.10388

>  <Cat> (448)
S3699

>  <Name> (448)
2,3-Butanedione-2-monoxime

>  <Synonyms> (448)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (448)
skeletal muscle myosin-II

>  <Form> (448)
free base

>  <CAS> (448)
57-71-6

>  <URL> (448)
http://www.selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/05051915552D

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    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (449)
1774

>  <Formula> (449)
C10H13N5O3

>  <MolWeight> (449)
251.24192

>  <Cat> (449)
S3610

>  <Name> (449)
Cordycepin

>  <Synonyms> (449)
N/A

>  <Target> (449)
Others

>  <Form> (449)
free base

>  <CAS> (449)
73-03-0

>  <URL> (449)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/05051915552D

  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> (450)
1790

>  <Formula> (450)
C3H5NO4

>  <MolWeight> (450)
119.0761

>  <Cat> (450)
S3652

>  <Name> (450)
3-Nitropropionic acid

>  <Synonyms> (450)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (450)
mitochondrial respiratory Complex II succin

>  <Form> (450)
free base

>  <CAS> (450)
504-88-1

>  <URL> (450)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/05051915552D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (451)
1823

>  <Formula> (451)
C23H31FO6

>  <MolWeight> (451)
422.4870432

>  <Cat> (451)
S3659

>  <Name> (451)
Fludrocortisone acetate

>  <Synonyms> (451)
9¦Á-fluorocortisol acetate

>  <Target> (451)
others

>  <Form> (451)
free base

>  <CAS> (451)
514-36-3

>  <URL> (451)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/05051915552D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (452)
1831

>  <Formula> (452)
C7H22Cl3N3

>  <MolWeight> (452)
254.62868

>  <Cat> (452)
S3653

>  <Name> (452)
Spermidine trihydrochloride

>  <Synonyms> (452)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (452)
NMDAR,Autophagy

>  <Form> (452)
trihydrochloride

>  <CAS> (452)
334-50-9

>  <URL> (452)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3746 Lumefantrine.cdx
csChFnd80/05051915552D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.2154    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    6.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    5.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239    6.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    7.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    8.7299    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8638    7.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    7.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    5.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    9.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    9.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6610    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2324    7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    9.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    5.4956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0296    5.4668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7883    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   10.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    9.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   10.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  1  2  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
  2  5  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  2  0  0  0  0
 12  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
  6 11  2  0  0  0  0
 15  7  1  0  0  0  0
 14  8  1  0  0  0  0
 20  8  1  0  0  0  0
 18  9  2  0  0  0  0
 13 10  2  0  0  0  0
 11 13  1  0  0  0  0
 17 12  2  0  0  0  0
 21 13  1  0  0  0  0
 16 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 27  2  0  0  0  0
 23 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 31 28  1  0  0  0  0
 30 29  1  0  0  0  0
 33 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (453)
1843

>  <Formula> (453)
C30H32Cl3NO

>  <MolWeight> (453)
528.94018

>  <Cat> (453)
S3746

>  <Name> (453)
Lumefantrine

>  <Synonyms> (453)
benflumetol

>  <Target> (453)
Antifection

>  <Form> (453)
free base

>  <CAS> (453)
82186-77-4

>  <URL> (453)
http://www.selleckchem.com/products/lumefantrine.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/05051915552D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (454)
1854

>  <Formula> (454)
C6H14ClNO5

>  <MolWeight> (454)
215.63206

>  <Cat> (454)
S3694

>  <Name> (454)
Glucosamine hydrochloride

>  <Synonyms> (454)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (454)
Others

>  <Form> (454)
hydrochloride

>  <CAS> (454)
66-84-2

>  <URL> (454)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Rotenone.cdx
csChFnd80/05051915552D

 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
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    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  3  1  0  0  0  0
  8 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 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> (455)
1863

>  <Formula> (455)
C23H22O6

>  <MolWeight> (455)
394.41718

>  <Cat> (455)
S2348

>  <Name> (455)
Rotenone (Barbasco)

>  <Synonyms> (455)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (455)
Antifection

>  <Form> (455)
free base

>  <CAS> (455)
83-79-4

>  <URL> (455)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
Colchicine.cdx
csChFnd80/05051915552D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (456)
1868

>  <Formula> (456)
C22H25NO6

>  <MolWeight> (456)
399.437

>  <Cat> (456)
S2284

>  <Name> (456)
Colchicine

>  <Synonyms> (456)
Colchineos, Colchisol, Colcin

>  <Target> (456)
Microtubule Associated inhibitor 

>  <Form> (456)
free base

>  <CAS> (456)
64-86-8

>  <URL> (456)
http://www.selleckchem.com/products/colchicine.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/05051915552D

 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
    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
    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 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> (457)
1878

>  <Formula> (457)
C19H16O4

>  <MolWeight> (457)
308.32794

>  <Cat> (457)
S3938

>  <Name> (457)
Bisdemethoxycurcumin

>  <Synonyms> (457)
N/A

>  <Target> (457)
Others

>  <Form> (457)
free base

>  <CAS> (457)
33171-05-0

>  <URL> (457)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/05051915552D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
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 11 13  1  1  0  0  0
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 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (458)
1881

>  <Formula> (458)
C15H12O4

>  <MolWeight> (458)
256.25338

>  <Cat> (458)
S3941

>  <Name> (458)
Pinocembrin

>  <Synonyms> (458)
Pinocembrin

>  <Target> (458)
Antifection

>  <Form> (458)
free base

>  <CAS> (458)
480-39-7

>  <URL> (458)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/05051915552D

 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
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   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 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> (459)
1885

>  <Formula> (459)
C18H22O4

>  <MolWeight> (459)
302.36488

>  <Cat> (459)
S3984

>  <Name> (459)
Nordihydroguaiaretic acid

>  <Synonyms> (459)
N/A

>  <Target> (459)
lipoxygenase

>  <Form> (459)
free base

>  <CAS> (459)
500-38-9

>  <URL> (459)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/05051915552D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 18  1  0  0  0  0
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 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (460)
1897

>  <Formula> (460)
C24H32O6

>  <MolWeight> (460)
416.50728

>  <Cat> (460)
S3822

>  <Name> (460)
Schisandrin A

>  <Synonyms> (460)
Deoxyschizandrin, Wuweizisu A

>  <Target> (460)
AdipoR2

>  <Form> (460)
free base

>  <CAS> (460)
61281-38-7

>  <URL> (460)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/05051915552D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5631    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8417   11.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  1  0  0  0
 16 25  1  6  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
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 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (461)
1898

>  <Formula> (461)
C24H32O7

>  <MolWeight> (461)
432.50668

>  <Cat> (461)
S3823

>  <Name> (461)
Schizandrol A

>  <Synonyms> (461)
N/A

>  <Target> (461)
Others

>  <Form> (461)
free base

>  <CAS> (461)
7432-28-2

>  <URL> (461)
http://www.selleckchem.com/products/schizandrol-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/05051915552D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
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 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
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 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (462)
1899

>  <Formula> (462)
C21H20O11

>  <MolWeight> (462)
448.3769

>  <Cat> (462)
S3824

>  <Name> (462)
Quercitrin

>  <Synonyms> (462)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (462)
Others

>  <Form> (462)
free base

>  <CAS> (462)
522-12-3

>  <URL> (462)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/05051915552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (463)
1904

>  <Formula> (463)
C15H20O2

>  <MolWeight> (463)
232.3181

>  <Cat> (463)
S3829

>  <Name> (463)
Isoalantolactone

>  <Synonyms> (463)
N/A

>  <Target> (463)
Others

>  <CAS> (463)
470-17-7

>  <URL> (463)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3835 Loganin.cdx
csChFnd80/05051915552D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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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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    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
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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
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (464)
1907

>  <Formula> (464)
C17H26O10

>  <MolWeight> (464)
390.38234

>  <Cat> (464)
S3835

>  <Name> (464)
Loganin

>  <Synonyms> (464)
Loganoside

>  <Target> (464)
AChE,BACE1,BChE

>  <Form> (464)
free base

>  <CAS> (464)
18524-94-2

>  <URL> (464)
http://www.selleckchem.com/products/loganin.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/05051915552D

 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
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    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
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   10.9119   10.5000    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  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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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> (465)
1910

>  <Formula> (465)
C27H30O10

>  <MolWeight> (465)
514.5211

>  <Cat> (465)
S3840

>  <Name> (465)
Baohuoside I

>  <Synonyms> (465)
Icariside II

>  <Target> (465)
ROS

>  <CAS> (465)
113558-15-9

>  <URL> (465)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/05051915552D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (466)
1925

>  <Formula> (466)
C19H24ClNO4

>  <MolWeight> (466)
365.85116

>  <Cat> (466)
S3758

>  <Name> (466)
Sinomenine hydrochloride

>  <Synonyms> (466)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (466)
Immunology & Inflammation

>  <Form> (466)
hydrochloride

>  <CAS> (466)
6080-33-7

>  <URL> (466)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/05051915552D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8886    2.1071    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  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (467)
1947

>  <Formula> (467)
C18H16O7

>  <MolWeight> (467)
344.31544

>  <Cat> (467)
S3846

>  <Name> (467)
Eupatilin

>  <Synonyms> (467)
NSC 122413

>  <Target> (467)
Others

>  <Form> (467)
free base

>  <CAS> (467)
22368-21-4

>  <URL> (467)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3889 Arteether.cdx
csChFnd80/05051915552D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
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 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (468)
1961

>  <Formula> (468)
C17H28O5

>  <MolWeight> (468)
312.40122

>  <Cat> (468)
S3889

>  <Name> (468)
Arteether

>  <Synonyms> (468)
N/A

>  <Target> (468)
Others

>  <Form> (468)
free base

>  <CAS> (468)
75887-54-6

>  <URL> (468)
http://www.selleckchem.com/products/arteether.html

$$$$
S3890 Leonurine.cdx
csChFnd80/05051915552D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
  6  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (469)
1962

>  <Formula> (469)
C14H21N3O5

>  <MolWeight> (469)
311.33364

>  <Cat> (469)
S3890

>  <Name> (469)
Leonurine

>  <Synonyms> (469)
N/A

>  <Target> (469)
Others

>  <Form> (469)
free base

>  <CAS> (469)
24697-74-3

>  <URL> (469)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/05051915552D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (470)
1972

>  <Formula> (470)
C16H18ClNO4

>  <MolWeight> (470)
323.77142

>  <Cat> (470)
S3800

>  <Name> (470)
Lycorine hydrochloride

>  <Synonyms> (470)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (470)
HCV proteases

>  <Form> (470)
hydrochloride

>  <CAS> (470)
2188-68-3

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

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/05051915552D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (471)
1999

>  <Formula> (471)
C22H18O10

>  <MolWeight> (471)
442.37232

>  <Cat> (471)
S3925

>  <Name> (471)
(-)-Epicatechin gallate

>  <Synonyms> (471)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (471)
Others

>  <Form> (471)
free base

>  <CAS> (471)
1257-08-5

>  <URL> (471)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/05051915552D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0591    4.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    5.5896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2805    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    6.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    7.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (472)
2013

>  <Formula> (472)
C15H14O7

>  <MolWeight> (472)
306.26746

>  <Cat> (472)
S3922

>  <Name> (472)
(-)-epigallocatechin

>  <Synonyms> (472)
N/A

>  <Target> (472)
Others

>  <Form> (472)
free base

>  <CAS> (472)
970-74-1

>  <URL> (472)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/05051915552D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6332   10.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    7.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   12.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4450    4.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    4.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   12.1085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2523    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5091   12.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0696   12.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2922   13.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    6.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3638   14.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2823   12.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    5.8158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.5859   14.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1890   14.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4540   12.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    4.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7227    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6099   16.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1765   16.3122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9828   14.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   12.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    3.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4889    7.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4351   16.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7970   16.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   17.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8278   12.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   10.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    2.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    8.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4491   18.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0027   16.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    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 78  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  5 14  1  6  0  0  0
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 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 80  1  1  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
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 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
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 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  6  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
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 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
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 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (473)
2015

>  <Formula> (473)
C54H92O23

>  <MolWeight> (473)
1109.29448

>  <Cat> (473)
S3924

>  <Name> (473)
Ginsenoside Rb1

>  <Synonyms> (473)
Gypenoside ¢ó

>  <Target> (473)
Others

>  <Form> (473)
free base

>  <CAS> (473)
41753-43-9

>  <URL> (473)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3868 Harmine.cdx
csChFnd80/05051915552D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (474)
2022

>  <Formula> (474)
C13H12N2O

>  <MolWeight> (474)
212.24718

>  <Cat> (474)
S3868

>  <Name> (474)
Harmine

>  <Synonyms> (474)
telepathine

>  <Target> (474)
PPAR¦Ã,MAO-A

>  <Form> (474)
free base

>  <CAS> (474)
442-51-3

>  <URL> (474)
http://www.selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/05051915552D

 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> (475)
2023

>  <Formula> (475)
C8H8O4

>  <MolWeight> (475)
168.14672

>  <Cat> (475)
S3869

>  <Name> (475)
Methyl protocatechuate

>  <Synonyms> (475)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (475)
Others

>  <Form> (475)
free base

>  <CAS> (475)
2150-43-8

>  <URL> (475)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/05051915552D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (476)
2037

>  <Formula> (476)
C21H24O6

>  <MolWeight> (476)
372.41166

>  <Cat> (476)
S3897

>  <Name> (476)
(-)-Arctigenin

>  <Synonyms> (476)
N/A

>  <Target> (476)
Others

>  <Form> (476)
free base

>  <CAS> (476)
7770-78-7

>  <URL> (476)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/05051915552D

 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> (477)
2058

>  <Formula> (477)
C8H7NS

>  <MolWeight> (477)
149.21288

>  <Cat> (477)
S4783

>  <Name> (477)
Benzyl isothiocyanate

>  <Synonyms> (477)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (477)
Others

>  <Form> (477)
free base

>  <CAS> (477)
622-78-6

>  <URL> (477)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S3879 kaempferide.cdx
csChFnd80/05051915552D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (478)
2124

>  <Formula> (478)
C16H12O6

>  <MolWeight> (478)
300.26288

>  <Cat> (478)
S3879

>  <Name> (478)
kaempferide

>  <Synonyms> (478)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (478)
Others

>  <Form> (478)
free base

>  <CAS> (478)
491-54-3
491-54-3

>  <URL> (478)
http://selleckchem.com/products/kaempferide.html

$$$$
S4978 Azathramycin.cdx
csChFnd80/05051915552D

 53 55  0  0  0  0  0  0  0  0999 V2000
    9.6836    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8966    7.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.1622   10.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    7.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5151    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9738   12.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   11.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734    5.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 17  1  0  0  0  0
 23 18  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 36  1  1  0  0  0
 21 33  1  0  0  0  0
 25 21  1  0  0  0  0
 23 44  1  6  0  0  0
 24 28  1  0  0  0  0
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 45 26  1  0  0  0  0
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 39 29  1  0  0  0  0
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 39 50  1  6  0  0  0
 51 43  1  0  0  0  0
M  END
>  <Mol_ID> (479)
2125

>  <Formula> (479)
C37H70N2O12

>  <MolWeight> (479)
734.9579

>  <Cat> (479)
S4978

>  <Name> (479)
Azathramycin

>  <Synonyms> (479)
Azaerythromycin A, Azaerythromycin

>  <Target> (479)
Anti-infection

>  <CAS> (479)
76801-85-9

>  <URL> (479)
http://selleckchem.com/products/azathramycin.html

$$$$
S4990 TBHQ.cdx
csChFnd80/05051915552D

 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> (480)
2135

>  <Formula> (480)
C10H14O2

>  <MolWeight> (480)
166.21696

>  <Cat> (480)
S4990

>  <Name> (480)
TBHQ

>  <Synonyms> (480)
Tert-butylhydroquinone

>  <Target> (480)
Nrf2

>  <Form> (480)
free base

>  <CAS> (480)
1948-33-0

>  <URL> (480)
http://selleckchem.com/products/tbhq.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/05051915552D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (481)
2167

>  <Formula> (481)
C18H16O7

>  <MolWeight> (481)
344.31544

>  <Cat> (481)
S4953

>  <Name> (481)
Usnic acid

>  <Synonyms> (481)
Usniacin

>  <Target> (481)
Others

>  <Form> (481)
free base

>  <CAS> (481)
125-46-2

>  <URL> (481)
http://selleckchem.com/products/usnic-acid.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/05051915552D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (482)
2215

>  <Formula> (482)
C18H27NO3

>  <MolWeight> (482)
305.41188

>  <Cat> (482)
S1990

>  <Name> (482)
Capsaicin

>  <Synonyms> (482)
Qutenza, Vanilloid

>  <Target> (482)
Others

>  <CAS> (482)
404-86-4

>  <URL> (482)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/05051915552D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6195    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    5.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    4.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    9.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    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
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (483)
2218

>  <Formula> (483)
C11H12N4O3S

>  <MolWeight> (483)
280.30298

>  <Cat> (483)
S4976

>  <Name> (483)
Sulfalene(SMPZ)

>  <Synonyms> (483)
Butadiene sulfone, 3-Sulfolene

>  <Target> (483)
Others

>  <Form> (483)
free base

>  <CAS> (483)
152-47-6

>  <URL> (483)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
Sodium valproate.cdx
csChFnd80/05051915552D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (484)
2222

>  <Formula> (484)
C8H15NaO2

>  <MolWeight> (484)
166.19327

>  <Cat> (484)
S1168

>  <Name> (484)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (484)
N/A 

>  <Target> (484)
GABA Receptor, HDAC

>  <CAS> (484)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (484)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
GW 5074.cdx
csChFnd80/05051915552D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    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
    3.6331    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
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   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    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    5.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    7.0990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (485)
2234

>  <Formula> (485)
C15H8Br2INO2

>  <MolWeight> (485)
520.94199

>  <Cat> (485)
S2872

>  <Name> (485)
GW5074

>  <Synonyms> (485)
N/A

>  <Target> (485)
Raf

>  <Form> (485)
free base

>  <CAS> (485)
220904-83-6

>  <URL> (485)
http://selleckchem.com/products/gw5074.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/05051915552D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 10  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  6  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
  6 33  1  6  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
 12 38  1  1  0  0  0
 19 39  1  0  0  0  0
 23 40  2  0  0  0  0
 31 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
M  END
>  <Mol_ID> (486)
2238

>  <Formula> (486)
C29H36O15

>  <MolWeight> (486)
624.58714

>  <Cat> (486)
S2323

>  <Name> (486)
Methyl-Hesperidin

>  <Form> (486)
free base

>  <CAS> (486)
 11013-97-1

$$$$
SNS-314 Mesylate.cdx
csChFnd80/05051915552D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    5.6707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    7.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7446    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8162    9.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
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M  END
>  <Mol_ID> (487)
2239

>  <Formula> (487)
C19H19ClN6O4S3

>  <MolWeight> (487)
527.03996

>  <Cat> (487)
S1154

>  <Name> (487)
SNS-314 Mesylate

>  <Synonyms> (487)
N/A

>  <Target> (487)
Aurora Kinase

>  <Form> (487)
Mesylate

>  <CAS> (487)
1146618-41-8

>  <URL> (487)
http://www.selleckchem.com/products/SNS-314.html

$$$$
Propranolol HCl.cdx
csChFnd80/05051915552D

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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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   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (488)
2241

>  <Formula> (488)
C16H22ClNO2

>  <MolWeight> (488)
295.80438

>  <Cat> (488)
S4076

>  <Name> (488)
Propranolol HCl

>  <Synonyms> (488)
N/A

>  <Target> (488)
Adrenergic Receptor

>  <Form> (488)
Hydrochloride

>  <CAS> (488)
318-98-9

>  <URL> (488)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (489)
2242

>  <Formula> (489)
C15H14O6

>  <MolWeight> (489)
290.26806

>  <Cat> (489)
S4722

>  <Name> (489)
(+)-Catechin

>  <Synonyms> (489)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (489)
Others

>  <Form> (489)
Free Base

>  <CAS> (489)
154-23-4

>  <URL> (489)
http://www.selleckchem.com/products/catechin.html

$$$$
untitled.cdx
csChFnd80/05051915552D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (490)
2247

>  <Formula> (490)
C22H24BrFN4O2

>  <MolWeight> (490)
475.3539632

>  <Cat> (490)
S1046

>  <Name> (490)
Vandetanib (ZD6474)

>  <Synonyms> (490)
N/A

>  <Target> (490)
VEGFR

>  <Form> (490)
Free Base

>  <CAS> (490)
443913-73-3

>  <URL> (490)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
NU7026.cdx
csChFnd80/05051915552D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.8637    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  2  0  0  0  0
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M  END
>  <Mol_ID> (491)
2256

>  <Formula> (491)
C17H15NO3

>  <MolWeight> (491)
281.3059

>  <Cat> (491)
S2893

>  <Name> (491)
NU7026

>  <Synonyms> (491)
N/A

>  <Target> (491)
DNA-PK

>  <Form> (491)
Free Base

>  <CAS> (491)
154447-35-5

>  <URL> (491)
http://www.selleckchem.com/products/nu7026.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/05051915552D

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2260

>  <Formula> (492)
C19H22ClN5O4

>  <MolWeight> (492)
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>  <Cat> (492)
S1424

>  <Name> (492)
Prazosin HCl

>  <Synonyms> (492)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (492)
Others

>  <Form> (492)
Hydrochloride

>  <CAS> (492)
19237-84-4

>  <URL> (492)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
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csChFnd80/05051915552D

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C11H6F3NO2S

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S8005

>  <Name> (493)
SMI-4a

>  <Synonyms> (493)
N/A

>  <Target> (493)
Pim

>  <Form> (493)
Free Base

>  <CAS> (493)
438190-29-5

>  <URL> (493)
http://www.selleckchem.com/products/smi-4a.html

$$$$
GSK2636771.cdx
csChFnd80/05051915552D

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2275

>  <Formula> (494)
C22H22F3N3O3

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433.4235896

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S8002

>  <Name> (494)
GSK2636771

>  <Synonyms> (494)
N/A

>  <Target> (494)
PI3K

>  <Form> (494)
Free Base

>  <CAS> (494)
1372540-25-4

>  <URL> (494)
http://www.selleckchem.com/products/gsk2636771.html

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C24H27N5O3

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ACY-1215

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HDAC

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Free Base

>  <CAS> (495)
1316214-52-4

>  <URL> (495)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

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N/A

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p53

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>  <CAS> (496)
380315-80-0

>  <URL> (496)
http://www.selleckchem.com/products/tenovin-1.html

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>  <Synonyms> (500)
N/A

>  <Target> (500)
PI3K

>  <Form> (500)
Free Base

>  <CAS> (500)
1201438-56-3

>  <URL> (500)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
Necrostatin-1.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (501)
2297

>  <Formula> (501)
C13H13N3OS

>  <MolWeight> (501)
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>  <Cat> (501)
S8037 

>  <Name> (501)
Necrostatin-1

>  <Synonyms> (501)
N/A

>  <Target> (501)
TNF-alpha

>  <Form> (501)
Free Base

>  <CAS> (501)
4311-88-0

>  <URL> (501)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
ABT-199.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (502)
2301

>  <Formula> (502)
C45H50ClN7O7S

>  <MolWeight> (502)
868.4392

>  <Cat> (502)
S8048

>  <Name> (502)
Venetoclax (ABT-199, GDC-0199)

>  <Synonyms> (502)
N/A

>  <Target> (502)
Bcl-2

>  <Form> (502)
Free Base

>  <CAS> (502)
1257044-40-8

>  <URL> (502)
http://www.selleckchem.com/products/abt-199.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/05051915552D

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>  <Mol_ID> (503)
2304

>  <Formula> (503)
C25H32N4O7S

>  <MolWeight> (503)
532.60918

>  <Cat> (503)
S7049

>  <Name> (503)
Oprozomib (ONX 0912)

>  <Synonyms> (503)
N/A

>  <Target> (503)
Proteasome

>  <Form> (503)
Free Base

>  <CAS> (503)
935888-69-0

>  <URL> (503)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
(+)-JQ1.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (504)
2307

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C23H25ClN4O2S

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456.9882

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S7110

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(+)-JQ1

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N/A

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BET

>  <Form> (504)
Free Base

>  <CAS> (504)
1268524-70-4

>  <URL> (504)
http://www.selleckchem.com/products/jq1.html

$$$$
Butein.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (505)
2315

>  <Formula> (505)
C15H12O5

>  <MolWeight> (505)
272.25278

>  <Cat> (505)
S8036

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Butein

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N/A

>  <Target> (505)
EGFR

>  <Form> (505)
Free Base

>  <CAS> (505)
487-52-5

>  <URL> (505)
https://www.selleckchem.com/products/butein.html

$$$$
Zebularine.cdx
csChFnd80/05051915552D

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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (506)
2321

>  <Formula> (506)
C9H12N2O5

>  <MolWeight> (506)
228.20198

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S7113

>  <Name> (506)
Zebularine

>  <Synonyms> (506)
N/A

>  <Target> (506)
DNA Methyltransferase

>  <Form> (506)
Free Base

>  <CAS> (506)
654065

>  <URL> (506)
https://www.selleckchem.com/products/zebularine.html

$$$$
GDC-0349.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (507)
2324

>  <Formula> (507)
C24H32N6O3

>  <MolWeight> (507)
452.54928

>  <Cat> (507)
S8040

>  <Name> (507)
GDC-0349

>  <Synonyms> (507)
RG7603

>  <Target> (507)
mTOR

>  <Form> (507)
Free Base

>  <CAS> (507)
1207360-89-1

>  <URL> (507)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
SBC-115076.cdx
csChFnd80/05051915552D

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 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (508)
2328

>  <Formula> (508)
C31H33N3O5

>  <MolWeight> (508)
527.61082

>  <Cat> (508)
S7976

>  <Name> (508)
SBC-115076

>  <Synonyms> (508)
N/A

>  <Target> (508)
Others

>  <Form> (508)
Free Base

>  <CAS> (508)
489415-96-5

>  <URL> (508)
http://www.selleckchem.com/products/sbc-115076.html

$$$$
s1023.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (509)
2331

>  <Formula> (509)
C22H24ClN3O4

>  <MolWeight> (509)
429.89666

>  <Cat> (509)
S1023

>  <Name> (509)
Erlotinib(OSI-744)

>  <Synonyms> (509)
(CP358774, NSC 718781) HCl

>  <Target> (509)
EGFR

>  <Form> (509)
Hydrochloride

>  <CAS> (509)
183319-69-9

>  <URL> (509)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$

csChFnd80/05051915552D

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M  END
>  <Mol_ID> (510)
2332

>  <Formula> (510)
C20H19N5Na2O6

>  <MolWeight> (510)
471.3743

>  <Cat> (510)
S1135

>  <Name> (510)
Pemetrexed

>  <Synonyms> (510)
LY-231514

>  <Target> (510)
DHFR, DNA/RNA Synthesis

>  <Form> (510)
Disodium salt

>  <CAS> (510)
150399-23-8

>  <URL> (510)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/05051915552D

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 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (511)
2333

>  <Formula> (511)
C9H12ClF2N3O4

>  <MolWeight> (511)
299.6590864

>  <Cat> (511)
S1149

>  <Name> (511)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (511)
Gemzar

>  <Target> (511)
DNA/RNA Synthesis

>  <Form> (511)
Hydrochloride

>  <CAS> (511)
122111-03-9

>  <URL> (511)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
Imiquimod.cdx
csChFnd80/05051915552D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (512)
2335

>  <Formula> (512)
C14H16N4

>  <MolWeight> (512)
240.30364

>  <Cat> (512)
S1211

>  <Name> (512)
Imiquimod

>  <Synonyms> (512)
Aldara

>  <Target> (512)
Immunology & Inflammation related

>  <Form> (512)
Free Base

>  <CAS> (512)
99011-02-6

>  <URL> (512)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
S1037.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (513)
2339

>  <Formula> (513)
C25H52NO4P

>  <MolWeight> (513)
461.658441

>  <Cat> (513)
S1037

>  <Name> (513)
Perifosine (KRX-0401)

>  <Synonyms> (513)
NSC639966

>  <Target> (513)
Akt

>  <Form> (513)
Free Base

>  <CAS> (513)
157716-52-4

>  <URL> (513)
http://www.selleckchem.com/products/Perifosine.html

$$$$
D-glutamine.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (514)
2342

>  <Formula> (514)
C5H10N2O3

>  <MolWeight> (514)
146.1445

>  <Cat> (514)
S1893

>  <Name> (514)
D-glutamine

>  <Synonyms> (514)
N/A

>  <Target> (514)
GluR

>  <Form> (514)
Free Base

>  <CAS> (514)
5959-95-5

>  <URL> (514)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
bms-707035.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (515)
2351

>  <Formula> (515)
C18H11N3O2S

>  <MolWeight> (515)
333.36384

>  <Cat> (515)
S1360

>  <Name> (515)
GSK1059615

>  <Synonyms> (515)
N/A

>  <Target> (515)
PI3K, mTOR

>  <Form> (515)
Free Base

>  <CAS> (515)
958852-01-2

>  <URL> (515)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
LY2228820.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (516)
2359

>  <Formula> (516)
C26H37FN6O6S2

>  <MolWeight> (516)
612.7369832

>  <Cat> (516)
S1494

>  <Name> (516)
LY2228820

>  <Synonyms> (516)
N/A

>  <Target> (516)
p38 MAPK

>  <Form> (516)
Dimesylate

>  <CAS> (516)
862507-23-1

>  <URL> (516)
http://www.selleckchem.com/products/LY2228820.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/05051915552D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (517)
2373

>  <Formula> (517)
C9H13N3O5

>  <MolWeight> (517)
243.21662

>  <Cat> (517)
S1648

>  <Name> (517)
Cytarabine

>  <Synonyms> (517)
N/A 

>  <Target> (517)
Others

>  <Form> (517)
Free Base

>  <CAS> (517)
147-94-4

>  <URL> (517)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/05051915552D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (518)
2380

>  <Formula> (518)
C4H7NaO2

>  <MolWeight> (518)
110.08695

>  <Cat> (518)
S1999

>  <Name> (518)
Sodium butyrate

>  <Synonyms> (518)
Butyric acid sodium salt

>  <Target> (518)
HDAC

>  <Form> (518)
Sodium Salt

>  <CAS> (518)
156-54-7

>  <URL> (518)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Taurine.cdx
csChFnd80/05051915552D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (519)
2382

>  <Formula> (519)
C2H7NO3S

>  <MolWeight> (519)
125.14688

>  <Cat> (519)
S2008

>  <Name> (519)
Taurine

>  <Synonyms> (519)
2-Aminoethanesulfonic acid

>  <Target> (519)
Others

>  <Form> (519)
Free Base

>  <CAS> (519)
107-35-7

>  <URL> (519)
http://www.selleckchem.com/products/Taurine.html

$$$$
Itraconazole.cdx
csChFnd80/05051915552D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (520)
2392

>  <Formula> (520)
C35H38Cl2N8O4

>  <MolWeight> (520)
705.63342

>  <Cat> (520)
S2476

>  <Name> (520)
Itraconazole (Sporanox)

>  <Synonyms> (520)
Sporanox

>  <Target> (520)
P450 (e.g. CYP17)

>  <Form> (520)
Free Base

>  <CAS> (520)
84625-61-6

>  <URL> (520)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/05051915552D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (521)
2394

>  <Formula> (521)
C13H23NO7S

>  <MolWeight> (521)
337.38922

>  <Cat> (521)
S2507

>  <Name> (521)
Salbutamol sulfate (Albuterol)

>  <Synonyms> (521)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (521)
Adrenergic Receptor

>  <Form> (521)
Sulfate

>  <CAS> (521)
51022-70-9

>  <URL> (521)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
untitled.cdx
csChFnd80/05051915552D

 29 31  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
    1.2124    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 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
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (522)
2400

>  <Formula> (522)
C19H12F4N4O2

>  <MolWeight> (522)
404.3177928

>  <Cat> (522)
S6005

>  <Name> (522)
VX-702

>  <Synonyms> (522)
N/A

>  <Target> (522)
p38 MAPK 

>  <Form> (522)
Free Base

>  <CAS> (522)
745833-23-2

>  <URL> (522)
http://www.selleckchem.com/products/VX-702.html

$$$$
Ketanserin.cdx
csChFnd80/05051915552D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (523)
2402

>  <Formula> (523)
C22H22FN3O3

>  <MolWeight> (523)
395.4267832

>  <Cat> (523)
S2232

>  <Name> (523)
Ketanserin (Vulketan Gel)

>  <Synonyms> (523)
R 41468, Vulketan Gel

>  <Target> (523)
5-HT Receptor

>  <Form> (523)
Free Base

>  <CAS> (523)
74050-98-9

>  <URL> (523)
http://www.selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
PK-1587.cdx
csChFnd80/05051915552D

 45 50  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (524)
2406

>  <Formula> (524)
C32H41N9O4

>  <MolWeight> (524)
615.72584

>  <Cat> (524)
S2628

>  <Name> (524)
PF-05212384 (PKI-587)

>  <Synonyms> (524)
N/A 

>  <Target> (524)
mTOR, PI3K

>  <Form> (524)
Free Base

>  <CAS> (524)
1197160-78-3

>  <URL> (524)
http://www.selleckchem.com/products/pki587.html

$$$$
Flubendazole.cdx
csChFnd80/05051915552D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  1  0  0  0  0
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M  END
>  <Mol_ID> (525)
2421

>  <Formula> (525)
C16H12FN3O3

>  <MolWeight> (525)
313.2831832

>  <Cat> (525)
S1837

>  <Name> (525)
Flubendazole (Flutelmium)

>  <Synonyms> (525)
N/A 

>  <Target> (525)
Others

>  <Form> (525)
Free Base

>  <CAS> (525)
31430-15-6

>  <URL> (525)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
LY364947.cdx
csChFnd80/05051915552D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.2347    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (526)
2433

>  <Formula> (526)
C17H12N4

>  <MolWeight> (526)
272.30398

>  <Cat> (526)
S2805 

>  <Name> (526)
LY364947

>  <Synonyms> (526)
N/A

>  <Target> (526)
TGF-beta/Smad

>  <Form> (526)
Free Base

>  <CAS> (526)
396129-53-6

>  <URL> (526)
http://www.selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/05051915552D

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Torin 1

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N/A 

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mTOR

>  <Form> (527)
Free Base

>  <CAS> (527)
1222998-36-8

>  <URL> (527)
http://www.selleckchem.com/products/torin-1.html

$$$$
Scriptaid (GCK 1026).cdx
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Scriptaid 

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Scriptide, GCK 1026

>  <Target> (528)
HDAC

>  <Form> (528)
Free Base

>  <CAS> (528)
287383-59-9

>  <URL> (528)
https://www.selleckchem.com/products/scriptaid.html

$$$$
PD168393.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (529)
2447

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C17H13BrN4O

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369.21532

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S7039

>  <Name> (529)
PD168393

>  <Synonyms> (529)
N/A

>  <Target> (529)
EGFR

>  <Form> (529)
Free Base

>  <CAS> (529)
194423-15-9

>  <URL> (529)
https://www.selleckchem.com/products/pd168393.html

$$$$
TCID.cdx
csChFnd80/05051915552D

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2462

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C9H2Cl4O2

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TCID

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UCH-L3 Inhibitor

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DUB

>  <Form> (530)
Free Base

>  <CAS> (530)
30675-13-9

>  <URL> (530)
http://www.selleckchem.com/products/tcid.html

$$$$
IU1.cdx
csChFnd80/05051915552D

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2464

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C18H21FN2O

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IU1

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Proteasome

>  <Form> (531)
Free Base

>  <CAS> (531)
314245-33-5

>  <URL> (531)
http://www.selleckchem.com/products/iu1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/05051915552D

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2467

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S4157

>  <Name> (532)
Chloroquine Phosphate

>  <Synonyms> (532)
N/A

>  <Target> (532)
Others

>  <Form> (532)
Diphosphate

>  <CAS> (532)
50-63-5

>  <URL> (532)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
BAM 7.cdx
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>  <Mol_ID> (533)
2471

>  <Formula> (533)
C21H19N5O2S

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405.47286

>  <Cat> (533)
S7105

>  <Name> (533)
BAM7

>  <Synonyms> (533)
BAX Activator Molecule 7

>  <Target> (533)
Bcl-2

>  <Form> (533)
Free Base

>  <CAS> (533)
331244-89-4

>  <URL> (533)
http://www.selleckchem.com/products/bam7.html

$$$$
LDN-57444.cdx
csChFnd80/05051915552D

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2474

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C17H11Cl3N2O3

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397.63984

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S7135

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LDN-57444

>  <Synonyms> (534)
N/A

>  <Target> (534)
Proteasome

>  <Form> (534)
Free Base

>  <CAS> (534)
668467-91-2

>  <URL> (534)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
untitled.cdx
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>  <Mol_ID> (535)
2477

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C24H25ClN6O

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AZD3463

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N/A

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ALK

>  <Form> (535)
Free Base

>  <CAS> (535)
1356962-20-3

>  <URL> (535)
http://www.selleckchem.com/products/azd3463.html

$$$$
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P5091 (P005091)

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>  <Target> (536)
DUB

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Free Base

>  <CAS> (536)
882257-11-6

>  <URL> (536)
http://www.selleckchem.com/products/p5091-p005091.html

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2479

>  <Formula> (537)
C12H7F2NO3S2

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315.3156864

>  <Cat> (537)
S7133

>  <Name> (537)
P22077

>  <Synonyms> (537)
N/A

>  <Target> (537)
DUB

>  <Form> (537)
Free Base

>  <CAS> (537)
1247819-59-5

>  <URL> (537)
http://www.selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/05051915552D

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2480

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C7H5N5S2

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223.2781

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S7130

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PR-619

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N/A

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DUB

>  <Form> (538)
Free Base

>  <CAS> (538)
2645-32-1

>  <URL> (538)
http://www.selleckchem.com/products/pr-619.html

$$$$

csChFnd80/05051915552D

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>  <Mol_ID> (539)
2487

>  <Formula> (539)
C26H24N6O4S

>  <MolWeight> (539)
516.57156

>  <Cat> (539)
S4236

>  <Name> (539)
Proflavine Hemisulfate

>  <Synonyms> (539)
N/A

>  <Target> (539)
Antifection

>  <Form> (539)
Sulfate

>  <CAS> (539)
1811-28-5

>  <URL> (539)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Colistin sulfate.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (540)
2491

>  <Formula> (540)
C104H206N32O46S5

>  <MolWeight> (540)
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>  <Cat> (540)
S4029

>  <Name> (540)
Colistin Sulfate

>  <Synonyms> (540)
N/A

>  <Target> (540)
Antifection

>  <Form> (540)
Sulfate

>  <CAS> (540)
1264-72-8

>  <URL> (540)
http://www.selleckchem.com/products/colistin-sulfate.html

$$$$
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csChFnd80/05051915552D

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2492

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DBeQ

>  <Synonyms> (541)
N/A

>  <Target> (541)
p97

>  <Form> (541)
Free Base

>  <CAS> (541)
177355-84-9

>  <URL> (541)
http://www.selleckchem.com/products/dbeq.html

$$$$
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M  END
>  <Mol_ID> (547)
2511

>  <Formula> (547)
C21H18F3NO3S2

>  <MolWeight> (547)
453.4977296

>  <Cat> (547)
S5615

>  <Name> (547)
GW501516

>  <Synonyms> (547)
N/A

>  <Target> (547)
PPAR¦Ä

>  <Form> (547)
free base

>  <CAS> (547)
317318-70-0

>  <URL> (547)
http://selleckchem.com/products/.html

$$$$
purmorphamine.cdx
csChFnd80/05051915552D

 39 45  0  0  0  0  0  0  0  0999 V2000
    8.5963    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (548)
2513

>  <Formula> (548)
C31H32N6O2

>  <MolWeight> (548)
520.62478

>  <Cat> (548)
S3042

>  <Name> (548)
Purmorphamine

>  <Synonyms> (548)
N/A

>  <Target> (548)
Hedgehog/Smoothened

>  <Form> (548)
Free Base

>  <CAS> (548)
483367-10-8

>  <URL> (548)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/05051915552D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (549)
2514

>  <Formula> (549)
C17H15BrF2N4O3

>  <MolWeight> (549)
441.2268064

>  <Cat> (549)
S7007

>  <Name> (549)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Synonyms> (549)
N/A

>  <Target> (549)
MEK

>  <Form> (549)
Free Base

>  <CAS> (549)
606143-89-9

>  <URL> (549)
http://www.selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/05051915552D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  2  0  0  0  0
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 16 12  1  0  0  0  0
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 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (550)
2515

>  <Formula> (550)
C16H24O4

>  <MolWeight> (550)
280.35936

>  <Cat> (550)
S7046

>  <Name> (550)
Brefeldin A 

>  <Synonyms> (550)
BFA

>  <Target> (550)
ATPase

>  <Form> (550)
Free Base

>  <CAS> (550)
20350-15-6

>  <URL> (550)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
GSK2334470.cdx
csChFnd80/05051915552D

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 18 13  1  0  0  0  0
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 21 22  1  0  0  0  0
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 24  7  1  0  0  0  0
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 25 26  2  0  0  0  0
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 33 28  1  0  0  0  0
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M  END
>  <Mol_ID> (551)
2517

>  <Formula> (551)
C25H34N8O

>  <MolWeight> (551)
462.59046

>  <Cat> (551)
S7087

>  <Name> (551)
GSK2334470

>  <Synonyms> (551)
N/A

>  <Target> (551)
PDK-1

>  <Form> (551)
Free Base

>  <CAS> (551)
1227911-45-6

>  <URL> (551)
http://www.selleckchem.com/products/gsk2334470.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/05051915552D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (552)
2521

>  <Formula> (552)
C16H10BrN3O2

>  <MolWeight> (552)
356.1735

>  <Cat> (552)
S7198

>  <Name> (552)
BIO

>  <Synonyms> (552)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (552)
GSK-3

>  <Form> (552)
Free Base

>  <CAS> (552)
667463-62-9

>  <URL> (552)
http://www.selleckchem.com/products/bio.html

$$$$
Thiamet G.cdx
csChFnd80/05051915552D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (553)
2523

>  <Formula> (553)
C9H16N2O4S

>  <MolWeight> (553)
248.29934

>  <Cat> (553)
S7213

>  <Name> (553)
Thiamet G 

>  <Synonyms> (553)
N/A

>  <Target> (553)
Others

>  <Form> (553)
Free Base

>  <CAS> (553)
1009816-48-1

>  <URL> (553)
http://www.selleckchem.com/products/thiamet-g.html

$$$$
AZD2858.cdx
csChFnd80/05051915552D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (554)
2528

>  <Formula> (554)
C21H23N7O3S

>  <MolWeight> (554)
453.51742

>  <Cat> (554)
S7253

>  <Name> (554)
AZD2858

>  <Synonyms> (554)
N/A

>  <Target> (554)
GSK-3

>  <Form> (554)
Free Base

>  <CAS> (554)
486424-20-8

>  <URL> (554)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/05051915552D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (555)
2529

>  <Formula> (555)
C15H14O3

>  <MolWeight> (555)
242.26986

>  <Cat> (555)
S7261

>  <Name> (555)
Beta-Lapachone

>  <Synonyms> (555)
¦Â-Lapachone, ARQ-501

>  <Target> (555)
Topoisomerase

>  <Form> (555)
Free Base

>  <CAS> (555)
4707-32-8

>  <URL> (555)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
dynasore .cdx
csChFnd80/05051915552D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (556)
2531

>  <Formula> (556)
C18H14N2O4

>  <MolWeight> (556)
322.31476

>  <Cat> (556)
S8047

>  <Name> (556)
Dynasore

>  <Synonyms> (556)
N/A

>  <Target> (556)
Dynamin

>  <Form> (556)
Free Base

>  <CAS> (556)
304448-55-3

>  <URL> (556)
http://www.selleckchem.com/products/dynasore.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (557)
2538

>  <Formula> (557)
C32H43NO4

>  <MolWeight> (557)
505.68812

>  <Cat> (557)
S8078

>  <Name> (557)
Bardoxolone Methyl

>  <Synonyms> (557)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (557)
I¦ÊB/IKK

>  <Form> (557)
Free Base

>  <CAS> (557)
218600-53-4

>  <URL> (557)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
CZC24832.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (558)
2539

>  <Formula> (558)
C15H17FN6O2S

>  <MolWeight> (558)
364.3978832

>  <Cat> (558)
S7018

>  <Name> (558)
CZC24832

>  <Synonyms> (558)
N/A

>  <Target> (558)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (558)
Free Base

>  <CAS> (558)
1159824-67-5

>  <URL> (558)
http://www.selleckchem.com/products/czc24832.html

$$$$
ETP-46464.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (559)
2542

>  <Formula> (559)
C30H22N4O2

>  <MolWeight> (559)
470.52128

>  <Cat> (559)
S8050

>  <Name> (559)
ETP-46464

>  <Synonyms> (559)
N/A

>  <Target> (559)
mTOR

>  <Form> (559)
Free Base

>  <CAS> (559)
1345675-02-6

>  <URL> (559)
http://www.selleckchem.com/products/etp-46464.html

$$$$
XL388.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (560)
2544

>  <Formula> (560)
C23H22FN3O4S

>  <MolWeight> (560)
455.5018832

>  <Cat> (560)
S7035

>  <Name> (560)
XL388

>  <Synonyms> (560)
N/A

>  <Target> (560)
mTOR

>  <Form> (560)
Free Base

>  <CAS> (560)
1251156-08-7

>  <URL> (560)
http://www.selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/05051915552D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (561)
2546

>  <Formula> (561)
C24H27Cl2N5O

>  <MolWeight> (561)
472.41008

>  <Cat> (561)
S7306

>  <Name> (561)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (561)
BML-275,Compound C

>  <Target> (561)
AMPK

>  <Form> (561)
Dihydrochloride

>  <CAS> (561)
1219168-18-9

>  <URL> (561)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EHop-016.cdx
csChFnd80/05051915552D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (562)
2547

>  <Formula> (562)
C25H30N6O

>  <MolWeight> (562)
430.5453

>  <Cat> (562)
S7319

>  <Name> (562)
EHop-016

>  <Synonyms> (562)
N/A

>  <Target> (562)
Rac

>  <Form> (562)
Free Base

>  <CAS> (562)
1380432-32-5

>  <URL> (562)
http://www.selleckchem.com/products/ehop-016.html

$$$$
Skepinone-L.cdx
csChFnd80/05051915552D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.8858    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (563)
2550

>  <Formula> (563)
C24H21F2NO4

>  <MolWeight> (563)
425.4246464

>  <Cat> (563)
S7214

>  <Name> (563)
Skepinone-L

>  <Synonyms> (563)
N/A

>  <Target> (563)
p38 MAPK

>  <Form> (563)
Free Base

>  <CAS> (563)
1221485-83-1

>  <URL> (563)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
pentoxifylline.cdx
csChFnd80/05051915552D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (564)
2592

>  <Formula> (564)
C13H18N4O3

>  <MolWeight> (564)
278.30702

>  <Cat> (564)
S4345 

>  <Name> (564)
pentoxifylline

>  <Synonyms> (564)
N/A

>  <Target> (564)
Others

>  <Form> (564)
Free Base

>  <CAS> (564)
1677687

>  <URL> (564)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/05051915552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (565)
2603

>  <Formula> (565)
C21H27ClN2S2

>  <MolWeight> (565)
407.03548

>  <Cat> (565)
S5563

>  <Name> (565)
Thioridazine hydrochloride

>  <Synonyms> (565)
Aldazine, Mellaril

>  <Target> (565)
Others

>  <Form> (565)
hydrochloride 

>  <CAS> (565)
130-61-0

>  <URL> (565)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
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2615

>  <Formula> (566)
C27H18F4N4O3S

>  <MolWeight> (566)
554.5154328

>  <Cat> (566)
S7291 

>  <Name> (566)
TAK-632

>  <Synonyms> (566)
N/A

>  <Target> (566)
Raf

>  <Form> (566)
Free Base

>  <CAS> (566)
1228591-30-7

>  <URL> (566)
http://www.selleckchem.com/products/tak-632.html

$$$$
UNC1999.cdx
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>  <Mol_ID> (567)
2617

>  <Formula> (567)
C33H43N7O2

>  <MolWeight> (567)
569.74022

>  <Cat> (567)
S7165

>  <Name> (567)
UNC1999

>  <Synonyms> (567)
N/A

>  <Target> (567)
Histone Methyltransferase

>  <Form> (567)
Free Base

>  <CAS> (567)
1431612-23-5

>  <URL> (567)
http://www.selleckchem.com/products/unc1999.html

$$$$
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Rho

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587841-73-4

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http://www.selleckchem.com/products/zcl278.html

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Dynamin

>  <Form> (570)
Free Base

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338967-87-6

>  <URL> (570)
http://www.selleckchem.com/products/mdivi-1.html

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Sorafenib.cdx
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284461-73-0

>  <URL> (571)
http://www.selleckchem.com/products/sorafenib.html

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GIT 27

>  <Target> (581)
Immunology & Inflammation related

>  <Form> (581)
Free Base

>  <CAS> (581)
6501-72-0

>  <URL> (581)
http://www.selleckchem.com/products/vgx-1027.html

$$$$
DMH1.cdx
csChFnd80/05051915552D

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2689

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C24H20N4O

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S7146

>  <Name> (582)
DMH1

>  <Synonyms> (582)
N/A

>  <Target> (582)
TGF-beta/Smad

>  <Form> (582)
Free Base

>  <CAS> (582)
1206711-16-1

>  <URL> (582)
http://www.selleckchem.com/products/dmh1.html

$$$$
CGP 57380.cdx
csChFnd80/05051915552D

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>  <Formula> (583)
C11H9FN6

>  <MolWeight> (583)
244.2277632

>  <Cat> (583)
S7421

>  <Name> (583)
CGP 57380

>  <Synonyms> (583)
N/A

>  <Target> (583)
MNK

>  <Form> (583)
Free Base

>  <CAS> (583)
522629-08-9

>  <URL> (583)
http://www.selleckchem.com/products/cgp57380.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/05051915552D

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2694

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C6H9NO5

>  <MolWeight> (584)
175.13936

>  <Cat> (584)
S7483

>  <Name> (584)
DMOG

>  <Synonyms> (584)
Dimethyloxalylglycine

>  <Target> (584)
Hydroxylase

>  <Form> (584)
Free Base

>  <CAS> (584)
89464-63-1

>  <URL> (584)
http://www.selleckchem.com/products/dmog.html

$$$$
C646.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (585)
2699

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C24H19N3O6

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>  <Cat> (585)
S7152

>  <Name> (585)
C646

>  <Synonyms> (585)
N/A

>  <Target> (585)
Histone Acetyltransferase

>  <Form> (585)
Free Base

>  <CAS> (585)
328968-36-1

>  <URL> (585)
http://www.selleckchem.com/products/c646.html

$$$$
LM-3086.cdx
csChFnd80/05051915552D

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2707

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C17H12N2O

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>  <Name> (586)
PFK15

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PFK-015

>  <Target> (586)
Others

>  <Form> (586)
Free Base

>  <CAS> (586)
4382-63-2

>  <URL> (586)
http://www.selleckchem.com/products/pfk15.html

$$$$
HS-173.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (587)
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>  <Formula> (587)
C21H18N4O4S

>  <MolWeight> (587)
422.45702

>  <Cat> (587)
S7356

>  <Name> (587)
HS-173

>  <Synonyms> (587)
N/A

>  <Target> (587)
PI3K

>  <Form> (587)
Free Base

>  <CAS> (587)
1276110-06-5

>  <URL> (587)
http://www.selleckchem.com/products/hs-173.html

$$$$
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csChFnd80/05051915552D

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2714

>  <Formula> (588)
C22H26FN3O2

>  <MolWeight> (588)
383.4591432

>  <Cat> (588)
S7215

>  <Name> (588)
Losmapimod

>  <Synonyms> (588)
GW856553X, GW856553, GSK-AHAB

>  <Target> (588)
p38 MAPK

>  <Form> (588)
Free Base

>  <CAS> (588)
585543-15-3

>  <URL> (588)
http://www.selleckchem.com/products/losmapimod.html

$$$$
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>  <Mol_ID> (589)
2715

>  <Formula> (589)
C25H27Cl2N3O4

>  <MolWeight> (589)
504.40558

>  <Cat> (589)
S7489

>  <Name> (589)
YH239-EE

>  <Synonyms> (589)
N/A

>  <Target> (589)
Mdm2

>  <Form> (589)
Free Base

>  <CAS> (589)
1364488-67-4

>  <URL> (589)
http://www.selleckchem.com/products/yh239-ee.html

$$$$
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>  <Mol_ID> (590)
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>  <Formula> (590)
C14H16F3N7

>  <MolWeight> (590)
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>  <Cat> (590)
S7367

>  <Name> (590)
GNE-0877

>  <Synonyms> (590)
N/A

>  <Target> (590)
Others

>  <Form> (590)
Free Base

>  <CAS> (590)
1374828-69-9

>  <URL> (590)
http://www.selleckchem.com/products/gne-0877.html

$$$$
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C21H21N3O2S

>  <MolWeight> (591)
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AZD1208

>  <Synonyms> (591)
N/A

>  <Target> (591)
Pim

>  <Form> (591)
Free Base

>  <CAS> (591)
1204144-28-4

>  <URL> (591)
http://www.selleckchem.com/products/azd-1208.html

$$$$
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>  <Formula> (592)
C25H29Cl2F3N2O4S

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>  <Name> (592)
EHT 1864 2HCl

>  <Synonyms> (592)
N/A

>  <Target> (592)
Rho

>  <Form> (592)
Dihydrochloride

>  <CAS> (592)
754240-09-0

>  <URL> (592)
http://www.selleckchem.com/products/eht-1864.html

$$$$
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2730

>  <Formula> (593)
C29H28N6O2

>  <MolWeight> (593)
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>  <Cat> (593)
S7067

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Tepotinib (EMD 1214063)

>  <Synonyms> (593)
N/A

>  <Target> (593)
c-Met

>  <Form> (593)
Free Base

>  <CAS> (593)
1100598-32-0

>  <URL> (593)
http://www.selleckchem.com/products/emd-1214063.html

$$$$
XMD8-92.cdx
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>  <Mol_ID> (594)
2733

>  <Formula> (594)
C26H30N6O3

>  <MolWeight> (594)
474.5548

>  <Cat> (594)
S7525

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XMD8-92

>  <Synonyms> (594)
N/A

>  <Target> (594)
ERK

>  <Form> (594)
Free Base

>  <CAS> (594)
1234480-50-2

>  <URL> (594)
http://www.selleckchem.com/products/xmd8-92.html

$$$$
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mTOR

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Free Base

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221877-54-9

>  <URL> (601)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
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PTEN

>  <Form> (602)
Free Base

>  <CAS> (602)
345630-40-2

>  <URL> (602)
http://www.selleckchem.com/products/sf1670.html

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GSK-3

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1129669-05-1

>  <URL> (603)
http://www.selleckchem.com/products/im-12.html

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1536200-31-3

>  <URL> (604)
http://www.selleckchem.com/products/gne-9605.html

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N/A

>  <Target> (606)
Others

>  <Form> (606)
Free Base

>  <CAS> (606)
1229582-33-5

>  <URL> (606)
http://www.selleckchem.com/products/urmc-099.html

$$$$
G-749.cdx
csChFnd80/05051915552D

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C25H25BrN6O2

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>  <Name> (607)
G-749

>  <Synonyms> (607)
N/A

>  <Target> (607)
FLT3

>  <Form> (607)
Free Base

>  <CAS> (607)
1457983-28-6

>  <URL> (607)
http://www.selleckchem.com/products/g-749.html

$$$$
JNK Inhibitor IX.cdx
csChFnd80/05051915552D

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>  <Formula> (608)
C20H16N2OS

>  <MolWeight> (608)
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>  <Cat> (608)
S7508

>  <Name> (608)
JNK inhibitor IX

>  <Synonyms> (608)
TCS JNK 5a

>  <Target> (608)
JNK

>  <Form> (608)
Free Base

>  <CAS> (608)
312917-14-9

>  <URL> (608)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
Nutlin-3b.cdx
csChFnd80/05051915552D

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C30H30Cl2N4O4

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Nutlin-3b

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Mdm2

>  <Form> (609)
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>  <CAS> (609)
675576-97-3

>  <URL> (609)
http://www.selleckchem.com/products/nutlin-3b.html

$$$$
CID755673.cdx
csChFnd80/05051915552D

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N/A

>  <Target> (610)
Others

>  <Form> (610)
Free Base

>  <CAS> (610)
521937-07-5

>  <URL> (610)
http://www.selleckchem.com/products/cid755673.html

$$$$
RG7388.cdx
csChFnd80/05051915552D

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2830

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>  <Name> (611)
Idasanutlin (RG-7388)

>  <Synonyms> (611)
N/A

>  <Target> (611)
Mdm2

>  <Form> (611)
Free Base

>  <CAS> (611)
1229705-06-9

>  <URL> (611)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/05051915552D

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2831

>  <Formula> (612)
C18H28ClN3O5S

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433.95002

>  <Cat> (612)
S4430

>  <Name> (612)
Hydroxychloroquine Sulfate

>  <Synonyms> (612)
N/A

>  <Target> (612)
Autophagy

>  <Form> (612)
Sulfate

>  <CAS> (612)
747-36-4

>  <URL> (612)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
SB225002.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (613)
2832

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C13H10BrN3O4

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SB225002

>  <Synonyms> (613)
N/A

>  <Target> (613)
CXCR

>  <Form> (613)
Free Base

>  <CAS> (613)
182498-32-4

>  <URL> (613)
http://www.selleckchem.com/products/sb225002.html

$$$$
DTP3.cdx
csChFnd80/05051915552D

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71203-35-5

>  <URL> (616)
http://www.selleckchem.com/products/ml141.html

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Histone Methyltransferase

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1374601-40-7

>  <URL> (617)
http://www.selleckchem.com/products/brd4770.html

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M  END
>  <Mol_ID> (618)
2847

>  <Formula> (618)
C13H20Cl4N2O3

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S7612

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PX-478 2HCl

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N/A

>  <Target> (618)
HIF

>  <Form> (618)
Dihydrochlorid

>  <CAS> (618)
685898-44-6

>  <URL> (618)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
Reversine.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (619)
2850

>  <Formula> (619)
C21H27N7O

>  <MolWeight> (619)
393.48538

>  <Cat> (619)
S7588

>  <Name> (619)
Reversine

>  <Synonyms> (619)
N/A

>  <Target> (619)
Adenosine Receptor

>  <Form> (619)
Free Base

>  <CAS> (619)
656820-32-5

>  <URL> (619)
http://www.selleckchem.com/products/reversine.html

$$$$
SU 9516.cdx
csChFnd80/05051915552D

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2852

>  <Formula> (620)
C13H11N3O2

>  <MolWeight> (620)
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S7636

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SU9516

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N/A

>  <Target> (620)
CDK

>  <Form> (620)
Free Base

>  <CAS> (620)
377090-84-1

>  <URL> (620)
http://www.selleckchem.com/products/su9516.html

$$$$
Piperlongumine.cdx
csChFnd80/05051915552D

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2853

>  <Formula> (621)
C17H19NO5

>  <MolWeight> (621)
317.33646

>  <Cat> (621)
S7551

>  <Name> (621)
Piperlongumine

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PPLGM

>  <Target> (621)
ROS,CRM

>  <Form> (621)
Free Base

>  <CAS> (621)
20069-09-4

>  <URL> (621)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (622)
2854

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C17H16ClN3O

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AT13148

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N/A

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Akt

>  <Form> (622)
Free Base

>  <CAS> (622)
1056901-62-2

>  <URL> (622)
http://www.selleckchem.com/products/at13148.html

$$$$
LMK-235.cdx
csChFnd80/05051915552D

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2855

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C15H22N2O4

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294.34618

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HDAC

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Free Base

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1418033-25-6

>  <URL> (623)
http://www.selleckchem.com/products/lmk-235.html

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MS436.cdx
csChFnd80/05051915552D

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Free Base

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1395084-25-9

>  <URL> (624)
http://www.selleckchem.com/products/ms436.html

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LRRK2

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Free Base

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1285515-21-0

>  <URL> (625)
http://www.selleckchem.com/products/gsk2578215a.html

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PI-3065

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N/A

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PI3K

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Free Base

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955977-50-1

>  <URL> (626)
http://www.selleckchem.com/products/pi-3065.html

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SBE 13 HCl

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N/A

>  <Target> (627)
PLK

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Hydrochloride

>  <CAS> (627)
1052532-15-6

>  <URL> (627)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
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162520-00-5

>  <URL> (629)
http://www.selleckchem.com/products/salirasib.html

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Indoximod.cdx
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IDO

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110117-83-4

>  <URL> (630)
http://www.selleckchem.com/products/indoximod-nlg-8189.html

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LY2090314.cdx
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5/2H2O
M  END
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2901

>  <Formula> (633)
C20H19N5Na2O6R

>  <MolWeight> (633)
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>  <Cat> (633)
S7785

>  <Name> (633)
Pemetrexed Disodium Hydrate

>  <Synonyms> (633)
LY-231514 Disodium Hydrate

>  <Target> (633)
DHFR

>  <Form> (633)
Disodium Hydrate

>  <CAS> (633)
357166-30-4

>  <URL> (633)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LM-3572.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (634)
2905

>  <Formula> (634)
C22H27FN4O2

>  <MolWeight> (634)
398.4737832

>  <Cat> (634)
S7781

>  <Name> (634)
Sunitinib

>  <Synonyms> (634)
SU11248

>  <Target> (634)
PDGFR

>  <Form> (634)
Free Base

>  <CAS> (634)
557795-19-4

>  <URL> (634)
http://www.selleckchem.com/products/sunitinib.html

$$$$
Erlotinib free Base.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (635)
2907

>  <Formula> (635)
C22H23N3O4

>  <MolWeight> (635)
393.43572

>  <Cat> (635)
S7786

>  <Name> (635)
Erlotinib

>  <Synonyms> (635)
CP358774, NSC 718781

>  <Target> (635)
EGFR

>  <Form> (635)
Free Base

>  <CAS> (635)
183321-74-6

>  <URL> (635)
http://www.selleckchem.com/products/erlotinib.html

$$$$
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csChFnd80/05051915552D

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>  <Mol_ID> (636)
2913

>  <Formula> (636)
C29H34Cl2FN3O3

>  <MolWeight> (636)
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>  <Cat> (636)
S7649

>  <Name> (636)
MI-773 (SAR405838)

>  <Synonyms> (636)
N/A

>  <Target> (636)
Mdm2

>  <Form> (636)
Free Base

>  <CAS> (636)
1303607-60-4

>  <URL> (636)
http://www.selleckchem.com/products/mi-773-sar405838.html

$$$$
Ro-3306.cdx
csChFnd80/05051915552D

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    8.9482    7.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176    7.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  2  0  0  0  0
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M  END
>  <Mol_ID> (637)
2919

>  <Formula> (637)
C18H13N3OS2

>  <MolWeight> (637)
351.44532

>  <Cat> (637)
S7747

>  <Name> (637)
Ro-3306

>  <Synonyms> (637)
N/A

>  <Target> (637)
CDK

>  <Form> (637)
Free Base

>  <CAS> (637)
872573-93-8

>  <URL> (637)
http://www.selleckchem.com/products/ro-3306.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (638)
2922

>  <Formula> (638)
C32H33ClFN5O11

>  <MolWeight> (638)
718.0827232

>  <Cat> (638)
S7810

>  <Name> (638)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (638)
N/A

>  <Target> (638)
EGFR

>  <Form> (638)
Dimaleate

>  <CAS> (638)
850140-73-7

>  <URL> (638)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/05051915552D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (639)
2925

>  <Formula> (639)
C18H17Cl2FN4OS

>  <MolWeight> (639)
427.3231832

>  <Cat> (639)
S7521

>  <Name> (639)
Afuresertib (GSK2110183)

>  <Synonyms> (639)
N/A

>  <Target> (639)
Akt

>  <Form> (639)
Free Base

>  <CAS> (639)
1047644-62-1

>  <URL> (639)
http://www.selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
CB-839.cdx
csChFnd80/05051915552D

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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
  2 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (640)
2927

>  <Formula> (640)
C26H24F3N7O3S

>  <MolWeight> (640)
571.5740696

>  <Cat> (640)
S7655

>  <Name> (640)
CB-839

>  <Synonyms> (640)
N/A

>  <Target> (640)
Glutaminase

>  <Form> (640)
Free Base

>  <CAS> (640)
1439399-58-2

>  <URL> (640)
http://www.selleckchem.com/products/cb-839.html

$$$$
Purvalanol A.cdx
csChFnd80/05051915552D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (641)
2930

>  <Formula> (641)
C19H25ClN6O

>  <MolWeight> (641)
388.8944

>  <Cat> (641)
S7793

>  <Name> (641)
Purvalanol A

>  <Synonyms> (641)
N/A

>  <Target> (641)
CDK

>  <Form> (641)
Free Base

>  <CAS> (641)
212844-53-6

>  <URL> (641)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
Anisomycin.cdx
csChFnd80/05051915552D

 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
    4.6359    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0746    2.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7069    2.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    0.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    5.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    3.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  2  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  6  0  0  0
 12 19  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (642)
2934

>  <Formula> (642)
C14H19NO4

>  <MolWeight> (642)
265.30496

>  <Cat> (642)
S7409

>  <Name> (642)
Anisomycin

>  <Synonyms> (642)
Flagecidin 

>  <Target> (642)
JNK

>  <Form> (642)
Free Base

>  <CAS> (642)
22862-76-6

>  <URL> (642)
http://www.selleckchem.com/products/anisomycin.html

$$$$
MHY1485.cdx
csChFnd80/05051915552D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0392    4.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    4.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    4.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819    4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8839    2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6649    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0901    4.9759    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0901    6.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    4.2759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0019    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    6.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    7.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7851    9.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4336    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  6 19  1  0  0  0  0
 23 24  1  0  0  0  0
 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
 23 28  1  0  0  0  0
  4 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (643)
2935

>  <Formula> (643)
C17H21N7O4

>  <MolWeight> (643)
387.39314

>  <Cat> (643)
S7811

>  <Name> (643)
MHY1485

>  <Synonyms> (643)
N/A

>  <Target> (643)
mTOR

>  <Form> (643)
Free Base

>  <CAS> (643)
326914-06-1

>  <URL> (643)
http://www.selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/05051915552D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0453   12.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578   13.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   10.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   10.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   13.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7183    9.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8026   14.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1744    7.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (648)
2945

>  <Formula> (648)
C25H23Cl2N7O4

>  <MolWeight> (648)
556.40062

>  <Cat> (648)
S7751

>  <Name> (648)
VER155008

>  <Synonyms> (648)
C07

>  <Target> (648)
HSP (e.g. HSP90)

>  <Form> (648)
Free Base

>  <CAS> (648)
1134156-31-2

>  <URL> (648)
http://www.selleckchem.com/products/ver155008.html

$$$$
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csChFnd80/05051915552D

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M  END
>  <Mol_ID> (649)
2946

>  <Formula> (649)
C31H33FN6O3

>  <MolWeight> (649)
556.6305232

>  <Cat> (649)
S7799

>  <Name> (649)
Pexmetinib (ARRY-614)

>  <Synonyms> (649)
N/A

>  <Target> (649)
p38 MAPK

>  <Form> (649)
Free Base

>  <CAS> (649)
945614-12-0

>  <URL> (649)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

$$$$
LY3009120.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (650)
2948

>  <Formula> (650)
C23H29FN6O

>  <MolWeight> (650)
424.5143632

>  <Cat> (650)
S7842

>  <Name> (650)
LY3009120

>  <Synonyms> (650)
N/A

>  <Target> (650)
Raf

>  <Form> (650)
Free Base

>  <CAS> (650)
1454682-72-4

>  <URL> (650)
http://www.selleckchem.com/products/ly3009120.html

$$$$
HTH-01-015.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (651)
2951

>  <Formula> (651)
C26H28N8O

>  <MolWeight> (651)
468.55352

>  <Cat> (651)
S7318

>  <Name> (651)
HTH-01-015

>  <Synonyms> (651)
N/A

>  <Target> (651)
AMPK

>  <Form> (651)
Free Base

>  <CAS> (651)
1613724-42-7

>  <URL> (651)
http://www.selleckchem.com/products/hth-01-015.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/05051915552D

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   13.1893    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4017    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8377    8.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
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  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 10  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  1  0  0  0
 22 30  1  0  0  0  0
M  END
>  <Mol_ID> (652)
2953

>  <Formula> (652)
C21H21F3IN3O2

>  <MolWeight> (652)
531.3100196

>  <Cat> (652)
S8041

>  <Name> (652)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (652)
XL518

>  <Target> (652)
MEK

>  <Form> (652)
Free Base

>  <CAS> (652)
934660-93-2

>  <URL> (652)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/05051915552D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9999   11.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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 14 16  1  0  0  0  0
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 22 24  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (653)
2954

>  <Formula> (653)
C21H22Cl2N4O2

>  <MolWeight> (653)
433.33098

>  <Cat> (653)
S7854

>  <Name> (653)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (653)
N/A

>  <Target> (653)
ERK

>  <Form> (653)
Free Base

>  <CAS> (653)
869886-67-9

>  <URL> (653)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Dorsomorphin.cdx
csChFnd80/05051915552D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9014    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9646    8.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (654)
2957

>  <Formula> (654)
C24H25N5O

>  <MolWeight> (654)
399.4882

>  <Cat> (654)
S7840

>  <Name> (654)
Dorsomorphin (Compound C)

>  <Synonyms> (654)
Compound C, BML-275

>  <Target> (654)
AMPK

>  <Form> (654)
Free Base

>  <CAS> (654)
866405-64-3

>  <URL> (654)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/05051915552D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (655)
2958

>  <Formula> (655)
C21H22O4

>  <MolWeight> (655)
338.39698

>  <Cat> (655)
S7828

>  <Name> (655)
Licochalcone A

>  <Synonyms> (655)
N/A

>  <Target> (655)
Estrogen/progestogen Receptor

>  <Form> (655)
Free Base

>  <CAS> (655)
58749-22-7

>  <URL> (655)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
BI-847325.cdx
csChFnd80/05051915552D

 35 38  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (656)
N/A

>  <Target> (656)
MEK

>  <Form> (656)
Free Base

>  <CAS> (656)
1207293-36-4

>  <URL> (656)
http://www.selleckchem.com/products/bi-847325.html

$$$$
LRRK2-IN-1.cdx
csChFnd80/05051915552D

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2967

>  <Formula> (657)
C31H38N8O3

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>  <Cat> (657)
S7584

>  <Name> (657)
LRRK2-IN-1

>  <Synonyms> (657)
N/A

>  <Target> (657)
LRRK2

>  <Form> (657)
Free Base

>  <CAS> (657)
1234480-84-2

>  <URL> (657)
http://www.selleckchem.com/products/lrrk2-in-1.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (658)
2970

>  <Formula> (658)
C22H28FNa2O8P

>  <MolWeight> (658)
516.4046242

>  <Cat> (658)
S4028

>  <Name> (658)
Dexamethasone Sodium Phosphate

>  <Synonyms> (658)
N/A

>  <Target> (658)
IL Receptor

>  <Form> (658)
Disodium salt

>  <CAS> (658)
55203-24-2

>  <URL> (658)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
GDC0623.cdx
csChFnd80/05051915552D

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>  <Formula> (659)
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>  <MolWeight> (659)
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>  <Cat> (659)
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>  <Synonyms> (659)
G-868

>  <Target> (659)
MEK

>  <Form> (659)
Free Base

>  <CAS> (659)
1168091-68-6

>  <URL> (659)
http://www.selleckchem.com/products/gdc-0623.html

$$$$
PF-4989216.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (660)
2979

>  <Formula> (660)
C18H13FN6OS

>  <MolWeight> (660)
380.3988232

>  <Cat> (660)
S7675

>  <Name> (660)
PF-4989216

>  <Synonyms> (660)
N/A

>  <Target> (660)
PI3K

>  <Form> (660)
Free Base

>  <CAS> (660)
1276553-09-3

>  <URL> (660)
http://www.selleckchem.com/products/pf-4989216.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/05051915552D

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M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (661)
2981

>  <Formula> (661)
C18H23N5NaO8P

>  <MolWeight> (661)
491.367451

>  <Cat> (661)
S7858

>  <Name> (661)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (661)
dbcAMP

>  <Target> (661)
PKA

>  <Form> (661)
sodium salt

>  <CAS> (661)
16980-89-5

>  <URL> (661)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/05051915552D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (662)
2985

>  <Formula> (662)
C10H10BrN5NaO6P

>  <MolWeight> (662)
430.083831

>  <Cat> (662)
S7857

>  <Name> (662)
8-Bromo-cAMP

>  <Synonyms> (662)
N/A

>  <Target> (662)
PKA

>  <Form> (662)
sodium salt

>  <CAS> (662)
76939-46-3

>  <URL> (662)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (663)
2998

>  <Formula> (663)
C24H28N8O2

>  <MolWeight> (663)
460.53152

>  <Cat> (663)
S7103

>  <Name> (663)
GDC-0032

>  <Synonyms> (663)
RG7604

>  <Target> (663)
PI3K

>  <Form> (663)
Free Base

>  <CAS> (663)
1282512-48-4

>  <URL> (663)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/05051915552D

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1108743-60-7

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http://www.selleckchem.com/products/entrectinib-rxdx-101.html

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Raf

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Free Base

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946128-88-7

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1262888-28-7

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AMPK

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Free Base

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1346607-05-3

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http://www.selleckchem.com/products/gsk621.html

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csChFnd80/05051915552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 10 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 16  1  0  0  0  0
M  END
>  <Mol_ID> (676)
3067

>  <Formula> (676)
C13H14N6O

>  <MolWeight> (676)
270.28986

>  <Cat> (676)
S7646

>  <Name> (676)
Voxtalisib (XL765, SAR245409)

>  <Synonyms> (676)
N/A

>  <Target> (676)
PI3K

>  <Form> (676)
Free Base

>  <CAS> (676)
934493-76-2

>  <URL> (676)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
Mitomycin C.cdx
csChFnd80/05051915552D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   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    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
    4.9688    1.6674    0.0000 N   0  0  0  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
    4.9688    3.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4014    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    5.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    7.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    7.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    0.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1232    2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 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
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 20 22  1  1  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (677)
3068

>  <Formula> (677)
C15H18N4O5

>  <MolWeight> (677)
334.32722

>  <Cat> (677)
S8146

>  <Name> (677)
Mitomycin C

>  <Synonyms> (677)
N/A
N/A
N/A

>  <Target> (677)
DNA/RNA Synthesis

>  <Form> (677)
Free Base

>  <CAS> (677)
18451

>  <URL> (677)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
NSC59984.cdx
csChFnd80/05051915552D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    1.7754    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6646    3.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    0.6427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (678)
3081

>  <Formula> (678)
C12H15N3O4

>  <MolWeight> (678)
265.2652

>  <Cat> (678)
S8106

>  <Name> (678)
NSC59984

>  <Synonyms> (678)
N/A

>  <Target> (678)
p53

>  <Form> (678)
Free Base

>  <CAS> (678)
803647-40-7

>  <URL> (678)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/05051915552D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    7.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    6.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    7.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143    6.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511    5.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0205    5.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9573    4.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3267    5.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5247    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    6.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611    4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0134    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  1  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 18 26  1  1  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 11 35  1  6  0  0  0
  5 36  1  6  0  0  0
 10 37  1  1  0  0  0
  9 38  1  1  0  0  0
 12 39  1  1  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
>  <Mol_ID> (679)
3082

>  <Formula> (679)
C32H46O8

>  <MolWeight> (679)
558.70284

>  <Cat> (679)
S8165

>  <Name> (679)
Cucurbitacin B

>  <Synonyms> (679)
N/A

>  <Target> (679)
Microtubule Associated

>  <Form> (679)
Free Base

>  <CAS> (679)
6199-67-3

>  <URL> (679)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
CC-223.cdx
csChFnd80/05051915552D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  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
    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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 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
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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  2  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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1228013-30-6

>  <URL> (680)
http://www.selleckchem.com/products/cc-223.html

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dihydrochloride

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5428-80-8£¨free base£©

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1527473-33-1

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http://www.selleckchem.com/products/pf-06447475.html

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1383716-33-3

>  <URL> (683)
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738606-46-7

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M  END
>  <Mol_ID> (693)
3145

>  <Formula> (693)
C24H22F2N6O3S

>  <MolWeight> (693)
512.5316864

>  <Cat> (693)
S7964

>  <Name> (693)
PLX7904

>  <Synonyms> (693)
PB04

>  <Target> (693)
Raf

>  <Form> (693)
Free Base

>  <CAS> (693)
1393465-84-3

>  <URL> (693)
http://www.selleckchem.com/products/plx7904.html

$$$$
MRT68921.cdx
csChFnd80/05051915552D

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A   35
xHCl
M  END
>  <Mol_ID> (694)
3149

>  <Formula> (694)
C26H36N6O2R

>  <MolWeight> (694)
464.60304

>  <Cat> (694)
S7948

>  <Name> (694)
MRT67307 HCl

>  <Synonyms> (694)
N/A

>  <Target> (694)
I¦ÊB/IKK

>  <Form> (694)
hydrochloride

>  <CAS> (694)
1190378-57-4 (free-base)

>  <URL> (694)
http://www.selleckchem.com/products/mrt67307.html

$$$$
MRT67307.cdx
csChFnd80/05051915552D

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A   33
XHCl
M  END
>  <Mol_ID> (695)
3150

>  <Formula> (695)
C25H34N6OR

>  <MolWeight> (695)
434.57706

>  <Cat> (695)
S7949

>  <Name> (695)
MRT68921 HCl

>  <Synonyms> (695)
N/A

>  <Target> (695)
Autophagy

>  <Form> (695)
hydrochloride

>  <CAS> (695)
1190379-70-4 (free base)

>  <URL> (695)
http://www.selleckchem.com/products/mrt68921.html

$$$$
BI-78D3.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (696)
3153

>  <Formula> (696)
C13H9N5O5S2

>  <MolWeight> (696)
379.37106

>  <Cat> (696)
S8201

>  <Name> (696)
BI-78D3

>  <Synonyms> (696)
N/A

>  <Target> (696)
JNK

>  <Form> (696)
Free Base

>  <CAS> (696)
883065-90-5

>  <URL> (696)
http://www.selleckchem.com/products/bi-78d3.html

$$$$
ReACp53.cdx
csChFnd80/05051915552D

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130495-35-1

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 23 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (701)
3211

>  <Formula> (701)
C23H26N4O3

>  <MolWeight> (701)
406.47754

>  <Cat> (701)
S8322

>  <Name> (701)
LY3023414

>  <Synonyms> (701)
GTPL8918

>  <Target> (701)
Akt

>  <Form> (701)
Free Base

>  <CAS> (701)
1386874-06-1

>  <URL> (701)
http://www.selleckchem.com/products/ly3023414.html

$$$$
PRIMA-1.cdx
csChFnd80/05051915552D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    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
    3.6373    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
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (702)
3222

>  <Formula> (702)
C9H15NO3

>  <MolWeight> (702)
185.2203

>  <Cat> (702)
S7723

>  <Name> (702)
PRIMA-1

>  <Synonyms> (702)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (702)
p53

>  <Form> (702)
Free Base

>  <CAS> (702)
5608-24-2

>  <URL> (702)
http://www.selleckchem.com/products/prima-1.html

$$$$
VO-Ohpic.cdx
csChFnd80/05051915552D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.4584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    3.5000    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4440    5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   12.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 14 21  2  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <Mol_ID> (703)
3230

>  <Formula> (703)
C12H15N2O11V

>  <MolWeight> (703)
414.1958

>  <Cat> (703)
S8174

>  <Name> (703)
VO-Ohpic trihydrate

>  <Synonyms> (703)
N/A

>  <Target> (703)
Others

>  <Form> (703)
trihydrate

>  <CAS> (703)
476310-60-8

>  <URL> (703)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
APS-2-79.cdx
csChFnd80/05051915552D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    0.5436    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 19 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
M  END
>  <Mol_ID> (704)
3248

>  <Formula> (704)
C23H22ClN3O3

>  <MolWeight> (704)
423.89208

>  <Cat> (704)
S8355

>  <Name> (704)
APS-2-79 HCl

>  <Synonyms> (704)
N/A

>  <Target> (704)
MEK

>  <Form> (704)
hydrochloride

>  <CAS> (704)
2002381-31-7

>  <URL> (704)
http://www.selleckchem.com/products/aps-2-79.html

$$$$
Deguelin.cdx
csChFnd80/05051915552D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (705)
3254

>  <Formula> (705)
C23H22O6

>  <MolWeight> (705)
394.41718

>  <Cat> (705)
S8132

>  <Name> (705)
Deguelin

>  <Synonyms> (705)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (705)
Akt

>  <Form> (705)
Free Base

>  <CAS> (705)
522-17-8

>  <URL> (705)
http://www.selleckchem.com/products/deguelin.html

$$$$
Pamapimod.cdx
csChFnd80/05051915552D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (706)
3266

>  <Formula> (706)
C19H20F2N4O4

>  <MolWeight> (706)
406.3833064

>  <Cat> (706)
S8125

>  <Name> (706)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (706)
N/A

>  <Target> (706)
p38 MAPK

>  <Form> (706)
Free Base

>  <CAS> (706)
449811-01-2

>  <URL> (706)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
untitled.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (707)
3273

>  <Formula> (707)
C38H47ClN4O4

>  <MolWeight> (707)
659.25718

>  <Cat> (707)
S7875

>  <Name> (707)
NVP-CGM097

>  <Synonyms> (707)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (707)
E3 Ligase

>  <Form> (707)
Free Base

>  <CAS> (707)
1313363-54-0

>  <URL> (707)
http://www.selleckchem.com/products/nvp-cgm097.html

$$$$
GDC-0084.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (708)
3290

>  <Formula> (708)
C18H22N8O2

>  <MolWeight> (708)
382.41968

>  <Cat> (708)
S8163

>  <Name> (708)
GDC-0084

>  <Synonyms> (708)
N/A

>  <Target> (708)
PI3K

>  <Form> (708)
Free Base

>  <CAS> (708)
1382979-44-3

>  <URL> (708)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
CC-115.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (709)
3297

>  <Formula> (709)
C16H16N8O

>  <MolWeight> (709)
336.35124

>  <Cat> (709)
S7891

>  <Name> (709)
CC-115

>  <Synonyms> (709)
N/A

>  <Target> (709)
DNA-PK

>  <Form> (709)
Free Base

>  <CAS> (709)
1228013-15-7

>  <URL> (709)
http://www.selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (710)
3298

>  <Formula> (710)
C22H29N5O4S

>  <MolWeight> (710)
459.56176

>  <Cat> (710)
S8298

>  <Name> (710)
CZ415

>  <Synonyms> (710)
N/A

>  <Target> (710)
mTOR

>  <Form> (710)
Free Base

>  <CAS> (710)
1429639-50-8

>  <URL> (710)
http://www.selleckchem.com/products/cz415.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (711)
3306

>  <Formula> (711)
C10H17NO3

>  <MolWeight> (711)
199.24688

>  <Cat> (711)
S7724

>  <Name> (711)
APR-246 (PRIMA-1MET)

>  <Synonyms> (711)
N/A

>  <Target> (711)
p53

>  <Form> (711)
Free Base

>  <CAS> (711)
5291-32-7

>  <URL> (711)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
UNC0638.cdx
csChFnd80/05051915552D

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 29 24  1  0  0  0  0
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M  END
>  <Mol_ID> (712)
3315

>  <Formula> (712)
C30H47N5O2

>  <MolWeight> (712)
509.72648

>  <Cat> (712)
S8071

>  <Name> (712)
UNC0638

>  <Synonyms> (712)
N/A

>  <Target> (712)
Histone Methyltransferase

>  <Form> (712)
Free Base

>  <CAS> (712)
1255580-76-7

>  <URL> (712)
http://www.selleckchem.com/products/unc0638.html

$$$$
Salinomycin.cdx
csChFnd80/05051915552D

 57 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (713)
3317

>  <Formula> (713)
C42H70O11

>  <MolWeight> (713)
750.9986

>  <Cat> (713)
S8129

>  <Name> (713)
Salinomycin (from Streptomyces albus)

>  <Synonyms> (713)
Coxistac, Bio-cox

>  <Target> (713)
Others

>  <Form> (713)
Free Base

>  <CAS> (713)
53003-10-4

>  <URL> (713)
http://www.selleckchem.com/products/salinomycin.html

$$$$
S4741 Danshensu.cdx
csChFnd80/05051915552D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2214    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    2.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1962    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    4.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    0.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  9  1  2  0  0  0  0
  2  6  2  0  0  0  0
  4  2  1  0  0  0  0
 12  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3 13  1  6  0  0  0
 14  4  1  0  0  0  0
 10  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (714)
3321

>  <Formula> (714)
C9H10O5

>  <MolWeight> (714)
198.1727

>  <Cat> (714)
S4741

>  <Name> (714)
Danshensu

>  <Synonyms> (714)
Salvianic acid A

>  <Target> (714)
P450

>  <Form> (714)
Free Base

>  <CAS> (714)
76822-21-4

>  <URL> (714)
http://www.selleckchem.com/products/danshensu.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/05051915552D

 29 32  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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 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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   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
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 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  7  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (715)
3331

>  <Formula> (715)
C21H25N7O

>  <MolWeight> (715)
391.4695

>  <Cat> (715)
S8456

>  <Name> (715)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (715)
N/A

>  <Target> (715)
PI3K

>  <Form> (715)
Free Base

>  <CAS> (715)
1383716-46-8

>  <URL> (715)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
OTS514.cdx
csChFnd80/05051915552D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    3.6373    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
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 22 13  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 21 26  2  0  0  0  0
M  END
>  <Mol_ID> (716)
3335

>  <Formula> (716)
C21H21ClN2O2S

>  <MolWeight> (716)
400.92164

>  <Cat> (716)
S7652

>  <Name> (716)
OTS514 hydrochloride

>  <Synonyms> (716)
N/A

>  <Target> (716)
TOPK

>  <Form> (716)
hydrochloride

>  <CAS> (716)
1338540-63-8(free base)

>  <URL> (716)
http://www.selleckchem.com/products/ots514.html

$$$$
S8275-eFT-508.cdx
csChFnd80/05051915552D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 14  7  1  0  0  0  0
  2 15  1  0  0  0  0
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  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (717)
3341

>  <Formula> (717)
C17H20N6O2

>  <MolWeight> (717)
340.3797

>  <Cat> (717)
S8275

>  <Name> (717)
eFT-508 (eFT508)

>  <Synonyms> (717)
N/A

>  <Target> (717)
MNK

>  <Form> (717)
Free Base

>  <CAS> (717)
1849590-01-7

>  <URL> (717)
http://www.selleckchem.com/products/eft-508.html

$$$$
S7743-CCT196969.cdx
csChFnd80/05051915552D

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Raf

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Free Base

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1163719-56-9

>  <URL> (718)
http://www.selleckchem.com/products/cct196969.html

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>  <Formula> (719)
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HDAC-IN-2

>  <Target> (719)
HDAC

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Free Base

>  <CAS> (719)
1316215-12-9

>  <URL> (719)
http://www.selleckchem.com/products/citarinostat-acy-241.html

$$$$
OTS964.cdx
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OTS964

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N/A

>  <Target> (720)
Others

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dihydrochloride

>  <CAS> (720)
1338545-07-5(HCl salt)

>  <URL> (720)
http://www.selleckchem.com/products/ots964.html

$$$$
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hydrochloride

>  <CAS> (721)
899805-25-5 (free base)

>  <URL> (721)
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$$$$
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M  END
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3375

>  <Formula> (722)
C20H24N6O3

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396.44296

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S8493

>  <Name> (722)
PD-166866

>  <Synonyms> (722)
N/A

>  <Target> (722)
FGFR

>  <Form> (722)
Free Base

>  <CAS> (722)
192705-79-6

>  <URL> (722)
http://www.selleckchem.com/products/pd-166866.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/05051915552D

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3380

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C24H27NO5S

>  <MolWeight> (723)
441.53988

>  <Cat> (723)
S8432

>  <Name> (723)
Troglitazone (CS-045)

>  <Synonyms> (723)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (723)
PPAR

>  <Form> (723)
Free Base

>  <CAS> (723)
97322-87-7

>  <URL> (723)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
3BDO.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (724)
3418

>  <Formula> (724)
C18H17NO5

>  <MolWeight> (724)
327.33128

>  <Cat> (724)
S8317

>  <Name> (724)
3BDO

>  <Synonyms> (724)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (724)
FKBP1A

>  <Form> (724)
free base

>  <CAS> (724)
890405-51-3

>  <URL> (724)
http://www.selleckchem.com/products/3bdo.html

$$$$
SF2523.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (725)
3423

>  <Formula> (725)
C19H17NO5S

>  <MolWeight> (725)
371.40698

>  <Cat> (725)
S8589

>  <Name> (725)
SF2523

>  <Synonyms> (725)
N/A

>  <Target> (725)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (725)
free base

>  <CAS> (725)
1174428-47-7

>  <URL> (725)
http://www.selleckchem.com/products/sf2523.html

$$$$
Lys05.cdx
csChFnd80/05051915552D

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C23H26Cl5N5

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Lys05

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>  <Target> (726)
Autophagy

>  <Form> (726)
Trihydrochloride

>  <CAS> (726)
1391426-24-6

>  <URL> (726)
http://www.selleckchem.com/products/lys05.html

$$$$
Autophinib.cdx
csChFnd80/05051915552D

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autophagy

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free base

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1644443-47-9

>  <URL> (727)
http://www.selleckchem.com/products/autophinib.html

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Azoramide.cdx
csChFnd80/05051915552D

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N/A

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UPR

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free base

>  <CAS> (728)
932986-18-0

>  <URL> (728)
http://www.selleckchem.com/products/azoramide.html

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>  <Mol_ID> (729)
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C28H27ClN4OS

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ROC-325

>  <Synonyms> (729)
N/A

>  <Target> (729)
Autophagy

>  <Form> (729)
free base

>  <CAS> (729)
1859141-26-6

>  <URL> (729)
http://www.selleckchem.com/products/roc-325.html

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ERK1,ERK2

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free base

>  <CAS> (730)
1951483-29-6

>  <URL> (730)
http://www.selleckchem.com/products/ly3214996.html

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C19H16ClNO3

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PF-06409577

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N/A

>  <Target> (731)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

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free base

>  <CAS> (731)
1467057-23-3

>  <URL> (731)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
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csChFnd80/05051915552D

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3468

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C14H21NO3S

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283.38644

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Reparixin (Repertaxin)

>  <Synonyms> (732)
N/A

>  <Target> (732)
CXCR1,CXCR2,CXCL8

>  <Form> (732)
free base

>  <CAS> (732)
266359-83-5

>  <URL> (732)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
LYN-1604.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (733)
3480

>  <Formula> (733)
C33H45Cl4N3O2

>  <MolWeight> (733)
657.5413

>  <Cat> (733)
S8597

>  <Name> (733)
LYN-1604

>  <Synonyms> (733)
N/A

>  <Target> (733)
ULK1

>  <Form> (733)
dihydrochloride

>  <CAS> (733)
2088939-99-3(free base)

>  <URL> (733)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
EAD1.cdx
csChFnd80/05051915552D

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3486

>  <Formula> (734)
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EAD1

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N/A

>  <Target> (734)
Autophagy

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Trifluoroacetate

>  <CAS> (734)
1644388-26-0(free base)

>  <URL> (734)
http://www.selleckchem.com/products/ead1.html

$$$$
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 10 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  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 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
M  END
>  <Mol_ID> (735)
3487

>  <Formula> (735)
C19H22N6S

>  <MolWeight> (735)
366.48318

>  <Cat> (735)
S8580

>  <Name> (735)
COTI-2

>  <Synonyms> (735)
N/A

>  <Target> (735)
p53 mutants

>  <Form> (735)
free base

>  <CAS> (735)
1039455-84-9

>  <URL> (735)
http://www.selleckchem.com/products/coti-2.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/05051915552D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (736)
3507

>  <Formula> (736)
C21H25ClN2O2

>  <MolWeight> (736)
372.8884

>  <Cat> (736)
S8483

>  <Name> (736)
CBL0137(CBL-0137)

>  <Synonyms> (736)
CBLC137, Curaxin 137

>  <Target> (736)
FACT,p53,NF-¦ÊB 

>  <Form> (736)
hydrochloride

>  <CAS> (736)
1197397-89-9

>  <URL> (736)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/05051915552D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (737)
3513

>  <Formula> (737)
C8H16O2

>  <MolWeight> (737)
144.21144

>  <Cat> (737)
S3944

>  <Name> (737)
Valproic acid

>  <Synonyms> (737)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (737)
HDAC1

>  <Form> (737)
free base

>  <CAS> (737)
99-66-1

>  <URL> (737)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/05051915552D

 81 89  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   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   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   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    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  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
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114   11.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1143    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5143    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4090   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3889   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.2487    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   10.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   11.9000    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  6  0  0  0
  2  8  1  1  0  0  0
  6  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
  3 12  1  6  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
 14 25  1  1  0  0  0
 26 24  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 35 23  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 38  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 44  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 46  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 52  1  0  0  0  0
 36 57  1  1  0  0  0
 36 58  1  6  0  0  0
 58 59  1  0  0  0  0
 38 60  1  1  0  0  0
 37 61  1  6  0  0  0
 44 62  1  6  0  0  0
 43 63  1  1  0  0  0
 45 64  1  6  0  0  0
 52 65  1  1  0  0  0
 55 66  1  0  0  0  0
 55 67  1  0  0  0  0
 51 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
 53 80  1  0  0  0  0
 54 81  1  6  0  0  0
 50 81  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (738)
3526

>  <Formula> (738)
C54H83NaO23

>  <MolWeight> (738)
1123.21279

>  <Cat> (738)
S3770

>  <Name> (738)
Sodium Aescinate

>  <Synonyms> (738)
Escin sodium salt

>  <Target> (738)
Others

>  <Form> (738)
sodium salt

>  <CAS> (738)
20977-05-3

>  <URL> (738)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
Tat-beclin 1 (Tat-BECN1).cdx
csChFnd80/05051915552D

267273  0  0  0  0  0  0  0  0999 V2000
   35.8881   52.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.3130   55.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1005   54.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.8881   55.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1005   53.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8881   56.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5254   54.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (739)
3543

>  <Formula> (739)
C164H251N57O45

>  <MolWeight> (739)
3741.10264

>  <Cat> (739)
S8595

>  <Name> (739)
Tat-beclin 1 (Tat-BECN1)

>  <Synonyms> (739)
N/A

>  <Target> (739)
Beclin 1

>  <Form> (739)
free base

>  <CAS> (739)
No

>  <URL> (739)
http://www.selleckchem.com/products/tat-beclin-1-tat-becn1.html

$$$$
S5144 Neferine.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (740)
3559

>  <Formula> (740)
C38H44N2O6

>  <MolWeight> (740)
624.76576

>  <Cat> (740)
S5144

>  <Name> (740)
Neferine

>  <Synonyms> (740)
(R)-1,2-Dimethoxyaporphine

>  <Target> (740)
Others

>  <Form> (740)
free base

>  <CAS> (740)
2292-16-2

>  <URL> (740)
http://www.selleckchem.com/products/neferine.html

$$$$
Stenabolic (SR9009).cdx
csChFnd80/05051915552D

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>  <Mol_ID> (741)
3622

>  <Formula> (741)
C20H24ClN3O4S

>  <MolWeight> (741)
437.94026

>  <Cat> (741)
S8692

>  <Name> (741)
Stenabolic (SR9009)

>  <Synonyms> (741)
N/A

>  <Target> (741)
REV-ERB-¦Á,REV-ERB-¦Â

>  <Form> (741)
free base

>  <CAS> (741)
1379686-30-2

>  <URL> (741)
http://www.selleckchem.com/products/stenabolic-sr9009.html

$$$$
S5066 Pramipexole dihydrochloride.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (742)
3665

>  <Formula> (742)
C10H19Cl2N3S

>  <MolWeight> (742)
284.24896

>  <Cat> (742)
S5066

>  <Name> (742)
Pramipexole dihydrochloride

>  <Synonyms> (742)
N/A

>  <Target> (742)
Dopamine Receptor

>  <Form> (742)
dihydrochloride 

>  <CAS> (742)
104632-25-9

>  <URL> (742)
http://selleckchem.com/products/pramipexole-dihydrochloride.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/05051915552D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (743)
3668

>  <Formula> (743)
C21H17ClF4N4O4

>  <MolWeight> (743)
500.8306928

>  <Cat> (743)
S5077

>  <Name> (743)
Regorafenib Monohydrate

>  <Synonyms> (743)
N/A

>  <Target> (743)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (743)
monohydrate

>  <CAS> (743)
1019206-88-2

>  <URL> (743)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (744)
3669

>  <Formula> (744)
C16H15F6N5O

>  <MolWeight> (744)
407.3136192

>  <Cat> (744)
S5079

>  <Name> (744)
Sitagliptin

>  <Synonyms> (744)
MK-0431

>  <Target> (744)
DPP-4

>  <Form> (744)
free base

>  <CAS> (744)
486460-32-6

>  <URL> (744)
http://selleckchem.com/products/sitagliptin.html

$$$$
RAF709.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (745)
3718

>  <Formula> (745)
C28H29F3N4O4

>  <MolWeight> (745)
542.5494696

>  <Cat> (745)
S8690

>  <Name> (745)
RAF709

>  <Synonyms> (745)
N/A

>  <Target> (745)
Raf

>  <Form> (745)
free base

>  <CAS> (745)
1628838-42-5

>  <URL> (745)
http://selleckchem.com/products/raf709.html

$$$$
S4999 Avermectin B1.cdx
csChFnd80/05051915552D

 65 71  0  0  0  0  0  0  0  0999 V2000
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 31 35  1  0  0  0  0
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 40 43  2  0  0  0  0
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 24 30  1  6  0  0  0
 25 31  2  0  0  0  0
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 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  2  0  0  0  0
 31 38  1  0  0  0  0
 39 32  1  6  0  0  0
 33 40  1  0  0  0  0
 33 41  1  6  0  0  0
 35 42  1  1  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
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 49 52  1  0  0  0  0
 53 51  1  6  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (746)
3745

>  <Formula> (746)
C48H72O14

>  <MolWeight> (746)
873.07688

>  <Cat> (746)
S4999

>  <Name> (746)
Avermectin B1

>  <Synonyms> (746)
abamectin

>  <Target> (746)
Anti-infection

>  <CAS> (746)
71751-41-2

>  <URL> (746)
http://selleckchem.com/products/avermectin.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/05051915552D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (747)
3761

>  <Formula> (747)
C10H16N5O8P

>  <MolWeight> (747)
365.236501

>  <Cat> (747)
S5284

>  <Name> (747)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (747)
5'-Adenylic acid, 5'-AMP

>  <Target> (747)
AMPK

>  <Form> (747)
hydrate 

>  <CAS> (747)
18422-05-4

>  <URL> (747)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/05051915552D

 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> (748)
3765

>  <Formula> (748)
C13H8O4

>  <MolWeight> (748)
228.20022

>  <Cat> (748)
S5312

>  <Synonyms> (748)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (748)
Autophagy

>  <Form> (748)
free base

>  <CAS> (748)
1143-70-0

>  <URL> (748)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/05051915552D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.5282    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (749)
3770

>  <Formula> (749)
C8H12BrNO3

>  <MolWeight> (749)
250.08978

>  <Cat> (749)
S5324

>  <Name> (749)
Oxidopamine (hydrobromide)

>  <Synonyms> (749)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (749)
Dopamine Receptor

>  <Form> (749)
hydrobromide 

>  <CAS> (749)
636-00-0

>  <URL> (749)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/05051915552D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    2.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    4.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (750)
3777

>  <Formula> (750)
C17H21N6O4P

>  <MolWeight> (750)
404.360201

>  <Cat> (750)
S5243

>  <Name> (750)
Ruxolitinib Phosphate

>  <Synonyms> (750)
INCB018424, INC424

>  <Target> (750)
JAK

>  <Form> (750)
phosphate 

>  <CAS> (750)
1092939-17-7

>  <URL> (750)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/05051915552D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4121    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    4.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5347    2.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3933    4.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (751)
3792

>  <Formula> (751)
C26H33NO2

>  <MolWeight> (751)
391.54572

>  <Cat> (751)
S5233

>  <Name> (751)
Fenretinide

>  <Synonyms> (751)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (751)
Others

>  <Form> (751)
free base

>  <CAS> (751)
65646-68-6

>  <URL> (751)
http://selleckchem.com/products/fenretinide.html

$$$$
bpV (HOpic).cdx
csChFnd80/05051915552D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2973    0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8603    0.0561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6374    1.5568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    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
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 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> (752)
3842

>  <Formula> (752)
C6H4K2NO8V

>  <MolWeight> (752)
347.23596

>  <Cat> (752)
S8651

>  <Name> (752)
bpV (HOpic)

>  <Synonyms> (752)
Bisperoxovanadium(HOpic)

>  <Target> (752)
PTEN

>  <Form> (752)
potassium 

>  <CAS> (752)
722494-26-0

>  <URL> (752)
http://selleckchem.com/products/bpv-hopic.html

$$$$
PK11007.cdx
csChFnd80/05051915552D

 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
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (753)
3848

>  <Formula> (753)
C6H5ClN2O4S

>  <MolWeight> (753)
236.6329

>  <Cat> (753)
S8728

>  <Name> (753)
PK11007

>  <Synonyms> (753)
N/A

>  <Target> (753)
p53

>  <Form> (753)
free base

>  <CAS> (753)
38275-34-2

>  <URL> (753)
http://selleckchem.com/products/pk11007.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/05051915552D

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   18.5938    3.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    2.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 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 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 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
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (754)
3866

>  <Formula> (754)
C24H24F3N5O5S3

>  <MolWeight> (754)
615.6680696

>  <Cat> (754)
S5069

>  <Name> (754)
Dabrafenib Mesylate

>  <Synonyms> (754)
GSK2118436 Mesylate

>  <Target> (754)
Raf

>  <Form> (754)
mesylate

>  <CAS> (754)
1195768-06-9

>  <URL> (754)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/05051915552D

 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
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    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
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    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  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
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 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (755)
3875

>  <Formula> (755)
C17H12N2O2

>  <MolWeight> (755)
276.28938

>  <Cat> (755)
S5327

>  <Name> (755)
Meisoindigo

>  <Synonyms> (755)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (755)
Others

>  <Form> (755)
free base

>  <CAS> (755)
97207-47-1

>  <URL> (755)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/05051915552D

 41 44  0  0  0  0  0  0  0  0999 V2000
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   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 15 16  1  0  0  0  0
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 15 19  1  0  0  0  0
 14 15  1  0  0  0  0
  8 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
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 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
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 22 28  1  0  0  0  0
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 34 35  1  0  0  0  0
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 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (756)
3886

>  <Formula> (756)
C29H31FN4O7

>  <MolWeight> (756)
566.5774432

>  <Cat> (756)
S5242

>  <Name> (756)
Cediranib Maleate

>  <Synonyms> (756)
AZD-2171 maleate

>  <Target> (756)
VEGFR

>  <Form> (756)
maleate

>  <CAS> (756)
 857036-77-2

>  <URL> (756)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5248 Apatinib.cdx
csChFnd80/05051915552D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    2.4215    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  3  0  0  0  0
 18 23  1  0  0  0  0
 15 18  1  0  0  0  0
  9 12  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (757)
3887

>  <Formula> (757)
C24H23N5O

>  <MolWeight> (757)
397.47232

>  <Cat> (757)
S5248

>  <Name> (757)
Apatinib

>  <Synonyms> (757)
YN968D1

>  <Target> (757)
VEGFR,c-RET

>  <Form> (757)
free base

>  <CAS> (757)
811803-05-1

>  <URL> (757)
http://selleckchem.com/products/apatinib.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/05051915552D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (758)
3942

>  <Formula> (758)
C20H14ClNO4

>  <MolWeight> (758)
367.78246

>  <Cat> (758)
S5452

>  <Name> (758)
Sanguinarine chloride

>  <Synonyms> (758)
N/A

>  <Target> (758)
phosphatase

>  <Form> (758)
chloride 

>  <CAS> (758)
5578-73-4

>  <URL> (758)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/05051915552D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    0.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8414    4.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (759)
3946

>  <Formula> (759)
C20H20O4

>  <MolWeight> (759)
324.3704

>  <Cat> (759)
S5456

>  <Name> (759)
Isobavachalcone

>  <Synonyms> (759)
Corylifolinin

>  <Target> (759)
Anti-infection

>  <Form> (759)
free base

>  <CAS> (759)
20784-50-3

>  <URL> (759)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5529 Galangin.cdx
csChFnd80/05051915552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (760)
3981

>  <Formula> (760)
C15H10O5

>  <MolWeight> (760)
270.2369

>  <Cat> (760)
S5529

>  <Name> (760)
Galangin

>  <Synonyms> (760)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (760)
P450 (e.g. CYP17)

>  <Form> (760)
free base

>  <CAS> (760)
548-83-4

>  <URL> (760)
http://selleckchem.com/products/galangin.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/05051915552D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8763   20.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519    9.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    7.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    7.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2088    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    9.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5577    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    4.2025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    4.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3406    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    2.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5586   16.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2136   14.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   11.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
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M  END
>  <Mol_ID> (761)
3994

>  <Formula> (761)
C49H76O20

>  <MolWeight> (761)
985.11574

>  <Cat> (761)
S5554

>  <Name> (761)
Lanatoside C

>  <Synonyms> (761)
N/A

>  <Target> (761)
ATPase

>  <Form> (761)
free base

>  <CAS> (761)
17575-22-3

>  <URL> (761)
http://selleckchem.com/products/lanatoside-c.html

$$$$

csChFnd80/05051915552D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 18  1  1  0  0  0  0
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 21  2  1  0  0  0  0
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 23  4  1  0  0  0  0
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 14  6  2  0  0  0  0
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 10  8  2  0  0  0  0
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 11  9  2  0  0  0  0
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 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
>  <Mol_ID> (762)
4039

>  <Formula> (762)
C21H24O6

>  <MolWeight> (762)
372.41166

>  <Cat> (762)
S3917

>  <Name> (762)
Tetrahydrocurcumin

>  <Synonyms> (762)
Tetrahydrodiferuloylmethane

>  <Target> (762)
others

>  <CAS> (762)
36062-04-1

>  <URL> (762)
http://selleckchem.com/products/.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/05051915552D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
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M  END
>  <Mol_ID> (763)
4040

>  <Formula> (763)
C20H18O6

>  <MolWeight> (763)
354.35332

>  <Cat> (763)
S3934

>  <Name> (763)
Acetyl Resveratrol

>  <Synonyms> (763)
N/A

>  <Target> (763)
Sirt12

>  <Form> (763)
free base

>  <CAS> (763)
42206-94-0

>  <URL> (763)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/05051915552D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   10.8826    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (764)
4043

>  <Formula> (764)
C16H16O3

>  <MolWeight> (764)
256.29644

>  <Cat> (764)
S3937

>  <Name> (764)
Pterostilbene

>  <Synonyms> (764)
N/A

>  <Target> (764)
autophagy

>  <Form> (764)
free base

>  <CAS> (764)
537-42-8

>  <URL> (764)
http://selleckchem.com/products/.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/05051915552D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4306    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6506    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0123    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (765)
4047

>  <Formula> (765)
C6H8N2O2S

>  <MolWeight> (765)
172.20492

>  <Cat> (765)
S4998

>  <Name> (765)
2-Aminobenzenesulfonamide

>  <Synonyms> (765)
Orthanilamide

>  <Target> (765)
DHPS

>  <CAS> (765)
3306-62-5

>  <URL> (765)
http://selleckchem.com/products/.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/05051915552D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    5.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
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 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (766)
4066

>  <Formula> (766)
C23H28O8

>  <MolWeight> (766)
432.46362

>  <Cat> (766)
S5373

>  <Name> (766)
Pseudolaric Acid B

>  <Synonyms> (766)
N/A

>  <Target> (766)
p38

>  <Form> (766)
S5369

>  <CAS> (766)
82508-31-4 

>  <URL> (766)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/05051915552D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5282    4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    4.8828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0977    4.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1053    2.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3283    2.0697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9768    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9768    2.7759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1369    2.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1369    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3043    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2949    2.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4558    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6260    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4673    4.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6276    4.1107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6498    6.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8102    6.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7887    4.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9371    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143    4.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9800    6.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1335    6.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3072    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3380    8.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1844    8.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0004    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7591    7.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5031    4.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4261    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6130    5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2911    5.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    4.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8771    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4707    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7815    3.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    1.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    1.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4596    3.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    7.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 32 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
  6  9  1  1  0  0  0
  2  7  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  4 10  1  1  0  0  0
  3  4  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 11  1  6  0  0  0
 21 42  1  1  0  0  0
  4  5  1  0  0  0  0
 36 43  1  1  0  0  0
 20 23  1  0  0  0  0
 32 44  1  1  0  0  0
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 37 45  1  1  0  0  0
 22 25  1  0  0  0  0
 35 46  1  1  0  0  0
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 29 47  1  1  0  0  0
 24 25  1  0  0  0  0
 24 48  1  1  0  0  0
 42 14  1  0  0  0  0
  2 12  1  6  0  0  0
 16 49  1  1  0  0  0
  5  6  1  0  0  0  0
 17 50  1  1  0  0  0
 18 13  1  1  0  0  0
  2 13  1  0  0  0  0
 40 51  1  0  0  0  0
 14 15  1  0  0  0  0
 40 52  1  0  0  0  0
 44 45  1  0  0  0  0
 24 28  1  0  0  0  0
 22 53  1  0  0  0  0
 25 26  1  0  0  0  0
 33 54  1  6  0  0  0
 26 27  1  0  0  0  0
 25 55  1  6  0  0  0
 27 29  1  0  0  0  0
 19 56  1  6  0  0  0
 28 29  1  0  0  0  0
 14 57  1  6  0  0  0
  6  7  1  0  0  0  0
 28 58  1  6  0  0  0
 53  1  1  0  0  0  0
 22 59  1  1  0  0  0
  3  8  1  6  0  0  0
  9 60  1  0  0  0  0
M  END
>  <Mol_ID> (767)
4079

>  <Formula> (767)
C42H68O13

>  <MolWeight> (767)
780.98152

>  <Cat> (767)
S5466

>  <Name> (767)
Saikosaponin A

>  <Synonyms> (767)
N/A

>  <Target> (767)
NF-¦ÊB

>  <Form> (767)
free base

>  <CAS> (767)
20736-09-8

>  <URL> (767)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/05051915552D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    2.2305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2395    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.2571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (768)
4082

>  <Formula> (768)
C10H7N3O4S

>  <MolWeight> (768)
265.24528

>  <Cat> (768)
S5394

>  <Name> (768)
 Tizoxanide

>  <Target> (768)
HCV Protease

>  <Form> (768)
free base

>  <CAS> (768)
173903-47-4

>  <URL> (768)
http://selleckchem.com/products/tizoxanide.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/05051915552D

 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
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    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  4  1  0  0  0  0
  1 19  1  6  0  0  0
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  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 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> (769)
4155

>  <Formula> (769)
C15H24N2O2

>  <MolWeight> (769)
264.36326

>  <Cat> (769)
S9384

>  <Name> (769)
Sophocarpine Monohydrate

>  <Form> (769)
free base

>  <CAS> (769)
 145572-44-7

$$$$
S9385 Ligustilide.cdx
csChFnd80/05051915552D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4307    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (770)
4156

>  <Formula> (770)
C12H14O2

>  <MolWeight> (770)
190.23836

>  <Cat> (770)
S9385

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Ligustilide

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4431-01-0

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (771)
4176

>  <Formula> (771)
C30H46O3

>  <MolWeight> (771)
454.68444

>  <Cat> (771)
S9408

>  <Name> (771)
Beta-Elemonic

>  <Form> (771)
free base

>  <CAS> (771)
28282-25-9

$$$$
S9411 Liensinine.cdx
csChFnd80/05051915552D

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>  <Mol_ID> (772)
4179

>  <Formula> (772)
C37H42N2O6

>  <MolWeight> (772)
610.73918

>  <Cat> (772)
S9411

>  <Name> (772)
Liensinine

>  <Form> (772)
free base

>  <CAS> (772)
2586-96-1

$$$$
S9413 Yangonin.cdx
csChFnd80/05051915552D

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4181

>  <Formula> (773)
C15H14O4

>  <MolWeight> (773)
258.26926

>  <Cat> (773)
S9413

>  <Name> (773)
Yangonin

>  <Form> (773)
free base

>  <CAS> (773)
500-62-9

$$$$
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csChFnd80/05051915552D

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   16.0650    9.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6645    7.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4656    7.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8665    2.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 30  1  0  0  0  0
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 31 37  1  0  0  0  0
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 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  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
  4  7  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  2  0  0  0  0
 51 55  1  0  0  0  0
M  END
>  <Mol_ID> (774)
4191

>  <Formula> (774)
C37H44Cl2N2O14

>  <MolWeight> (774)
811.65626

>  <Cat> (774)
S9424

>  <Name> (774)
Liensinine diperchlorate

>  <Form> (774)
free base

>  <CAS> (774)
5088-90-4

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/05051915552D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9159    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7912    5.0576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1996    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9156    5.5392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9156    6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6113    6.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8759    6.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8776    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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 13  9  1  0  0  0  0
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  3 20  2  0  0  0  0
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 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (775)
4228

>  <Formula> (775)
C38H46O8

>  <MolWeight> (775)
630.76704

>  <Cat> (775)
S9031

>  <Name> (775)
Gambogenic acid

>  <Form> (775)
free base

>  <CAS> (775)
173932-75-7

$$$$
S9043 6-Shogaol.cdx
csChFnd80/05051915552D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6240    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    4.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    6.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738    4.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (776)
4232

>  <Formula> (776)
C17H24O3

>  <MolWeight> (776)
276.37066

>  <Cat> (776)
S9043

>  <Name> (776)
6-Shogaol

>  <Form> (776)
free base

>  <CAS> (776)
555-66-8

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/05051915552D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
  3 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
  1 22  1  0  0  0  0
  6 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (777)
4266

>  <Formula> (777)
C21H20O6

>  <MolWeight> (777)
368.3799

>  <Cat> (777)
S9080

>  <Name> (777)
Anhydroicaritin

>  <Form> (777)
free base

>  <CAS> (777)
118525-40-9

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/05051915552D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6423    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    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
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M  END
>  <Mol_ID> (778)
4272

>  <Formula> (778)
C18H29NO3

>  <MolWeight> (778)
307.42776

>  <Cat> (778)
S9086

>  <Name> (778)
Dihydrocapsaicin

>  <Form> (778)
free base

>  <CAS> (778)
19408-84-5

$$$$
S9102 Magnolin.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (779)
4288

>  <Formula> (779)
C23H28O7

>  <MolWeight> (779)
416.46422

>  <Cat> (779)
S9102

>  <Name> (779)
Magnolin

>  <CAS> (779)
31008-18-1

$$$$
S9116 Chikusetsusaponin IVa.cdx
csChFnd80/05051915552D

 60 66  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (780)
4302

>  <Formula> (780)
C42H66O14

>  <MolWeight> (780)
794.96504

>  <Cat> (780)
S9116

>  <Name> (780)
Chikusetsusaponin IVa

>  <Form> (780)
free base

>  <CAS> (780)
51415-02-2

$$$$
S9118 Beta-Asarone.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (781)
4304

>  <Formula> (781)
C12H16O3

>  <MolWeight> (781)
208.25364

>  <Cat> (781)
S9118

>  <Name> (781)
Beta-Asarone

>  <Form> (781)
free base

>  <CAS> (781)
5273-86-9

$$$$
S9120 Scutellarein.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (782)
4306

>  <Formula> (782)
C15H10O6

>  <MolWeight> (782)
286.2363

>  <Cat> (782)
S9120

>  <Name> (782)
Scutellarein

>  <CAS> (782)
529-53-3

$$$$
S9126 Schizandrol B.cdx
csChFnd80/05051915552D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (783)
4311

>  <Formula> (783)
C23H28O7

>  <MolWeight> (783)
416.46422

>  <Cat> (783)
S9126

>  <Name> (783)
Schizandrol B

>  <Form> (783)
free base

>  <CAS> (783)
58546-54-6

$$$$
S9148 Peiminine.cdx
csChFnd80/05051915552D

 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (784)
4332

>  <Formula> (784)
C27H43NO3

>  <MolWeight> (784)
429.63522

>  <Cat> (784)
S9148

>  <Name> (784)
Peiminine

>  <Form> (784)
free base

>  <CAS> (784)
18059-10-4

$$$$
S9150 Daurisoline.cdx
csChFnd80/05051915552D

 45 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (785)
4334

>  <Formula> (785)
C37H42N2O6

>  <MolWeight> (785)
610.73918

>  <Cat> (785)
S9150

>  <Name> (785)
Daurisoline

>  <Form> (785)
free base

>  <CAS> (785)
70553-76-3

$$$$
S9204 Oroxylin A.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (786)
4384

>  <Formula> (786)
C16H12O5

>  <MolWeight> (786)
284.26348

>  <Cat> (786)
S9204

>  <Name> (786)
Oroxylin A

>  <Form> (786)
free base

>  <CAS> (786)
480-11-5

$$$$
S9240 Isofraxidin.cdx
csChFnd80/05051915552D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (787)
4420

>  <Formula> (787)
C11H10O5

>  <MolWeight> (787)
222.1941

>  <Cat> (787)
S9240

>  <Name> (787)
Isofraxidin

>  <Form> (787)
free base

>  <CAS> (787)
486-21-5

$$$$
S9243 Protosappanin B.cdx
csChFnd80/05051915552D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6273    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 15 19  1  0  0  0  0
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  7 21  1  1  0  0  0
 11 22  1  0  0  0  0
M  END
>  <Mol_ID> (788)
4423

>  <Formula> (788)
C16H16O6

>  <MolWeight> (788)
304.29464

>  <Cat> (788)
S9243

>  <Name> (788)
Protosappanin B

>  <CAS> (788)
102036-29-3

$$$$
S9277 Alisol A.cdx
csChFnd80/05051915552D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.3046    5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3046    4.0562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8637    4.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6866    5.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.9563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11  2  1  0  0  0  0
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 12  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
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 13  4  1  0  0  0  0
  4 25  1  1  0  0  0
  5 10  1  0  0  0  0
  5 35  1  1  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
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  7 36  1  6  0  0  0
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 31  8  1  0  0  0  0
 32  8  1  0  0  0  0
  8 14  1  0  0  0  0
 10  9  1  0  0  0  0
 10 26  1  1  0  0  0
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 22 13  1  0  0  0  0
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 30 21  1  0  0  0  0
 34 21  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (789)
4456

>  <Formula> (789)
C30H50O5

>  <MolWeight> (789)
490.715

>  <Cat> (789)
S9277

>  <Name> (789)
Alisol A

>  <Form> (789)
free base

>  <CAS> (789)
19885-10-0

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/05051915552D

 25 26  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (790)
4459

>  <Formula> (790)
C20H18O5

>  <MolWeight> (790)
338.35392

>  <Cat> (790)
S9280

>  <Name> (790)
Demethoxycurcumin

>  <Form> (790)
free base

>  <CAS> (790)
22608-11-3

$$$$
S9293 Isoliquiritin.cdx
csChFnd80/05051915552D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (791)
4472

>  <Formula> (791)
C21H22O9

>  <MolWeight> (791)
418.39398

>  <Cat> (791)
S9293

>  <Name> (791)
Isoliquiritin

>  <CAS> (791)
5041-81-6

$$$$
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csChFnd80/05051915552D

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M  END
>  <Mol_ID> (792)
4483

>  <Formula> (792)
C57H92O28

>  <MolWeight> (792)
1225.32358

>  <Cat> (792)
S9304

>  <Name> (792)
Platycodin D

>  <Form> (792)
free base

>  <CAS> (792)
58479-68-8

$$$$
S9306 Corynoxeine.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (793)
4485

>  <Formula> (793)
C22H26N2O4

>  <MolWeight> (793)
382.45284

>  <Cat> (793)
S9306

>  <Name> (793)
Corynoxeine

>  <Form> (793)
free base

>  <CAS> (793)
630-94-4

$$$$
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csChFnd80/05051915552D

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  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  5  2  1  1  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5  9  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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  8 18  1  1  0  0  0
  4 19  1  1  0  0  0
  6 20  1  6  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (794)
4488

>  <Formula> (794)
C15H20O3

>  <MolWeight> (794)
248.3175

>  <Cat> (794)
S9309

>  <Name> (794)
Micheliolide

>  <Form> (794)
free base

>  <CAS> (794)
68370-47-8

$$$$
S9310 Isorhychophylline.cdx
csChFnd80/05051915552D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6615    3.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8286    4.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6188    2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7719    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  2  0  0  0  0
  8  5  1  0  0  0  0
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  4  9  1  6  0  0  0
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  2  3  1  0  0  0  0
 13 20  1  6  0  0  0
  5  6  2  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 18 22  2  0  0  0  0
 11  1  1  0  0  0  0
 19 23  1  0  0  0  0
  1  9  1  0  0  0  0
 18 24  1  0  0  0  0
  4 10  1  1  0  0  0
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  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 22 27  1  0  0  0  0
 12  2  1  0  0  0  0
 27 28  1  0  0  0  0
  6  7  1  0  0  0  0
 24 29  2  0  0  0  0
M  END
>  <Mol_ID> (795)
4489

>  <Formula> (795)
C22H28N2O4

>  <MolWeight> (795)
384.46872

>  <Cat> (795)
S9310

>  <Name> (795)
Isorhychophylline

>  <Form> (795)
free base

>  <CAS> (795)
1811243

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/05051915552D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2041    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    2.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6825    4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  2  0  0  0  0
  2  5  1  0  0  0  0
 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  4 19  1  6  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
  9  6  1  0  0  0  0
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 10  7  1  0  0  0  0
  7 18  1  1  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (796)
4493

>  <Formula> (796)
C15H20O2

>  <MolWeight> (796)
232.3181

>  <Cat> (796)
S9314

>  <Name> (796)
Atractylenolide II

>  <Form> (796)
free base

>  <CAS> (796)
73069-14-4

$$$$
S5416 Metyrapone.cdx
csChFnd80/05051915552D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (797)
4556

>  <Formula> (797)
C14H14N2O

>  <MolWeight> (797)
226.27376

>  <Cat> (797)
S5416

>  <Name> (797)
Metyrapone

>  <Target> (797)
"Cytochrome P450
Autophagy"

>  <Form> (797)
free base

>  <CAS> (797)
54-36-4

>  <URL> (797)
http://selleckchem.com/products/.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/05051915552D

 33 34  0  0  0  0  0  0  0  0999 V2000
    7.2684    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    4.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8504    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    6.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3332    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9779    0.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4008    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
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 21 24  2  0  0  0  0
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 23 27  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (798)
4557

>  <Formula> (798)
C27H30O6

>  <MolWeight> (798)
450.5235

>  <Cat> (798)
S5450

>  <Name> (798)
Sofalcone

>  <Target> (798)
Autophagy

>  <Form> (798)
free base

>  <CAS> (798)
64506-49-6

>  <URL> (798)
http://selleckchem.com/products/.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/05051915552D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0763    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    5.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.3848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9391    5.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9365    6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6411    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1965    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726    4.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9178    2.9106    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4429    6.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    2.8608    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (799)
4574

>  <Formula> (799)
C14H9N4NaO5

>  <MolWeight> (799)
336.23483

>  <Cat> (799)
S5478

>  <Name> (799)
Dantrolene sodium

>  <Synonyms> (799)
"sodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-oxo-4H-imidazol-2-olate
DANTROLENE S

>  <Target> (799)
calcium channel

>  <Form> (799)
free base

>  <CAS> (799)
14663-23-1

>  <URL> (799)
http://selleckchem.com/products/.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/05051915552D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0560    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    2.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    6.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    4.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1067    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3545    2.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5307    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5307    4.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7065    2.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3293    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  6 10  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Mol_ID> (800)
4585

>  <Formula> (800)
C14H22ClN3O5

>  <MolWeight> (800)
347.79458

>  <Cat> (800)
S9047

>  <Name> (800)
Leonurine Hydrochloride

>  <Form> (800)
free base

>  <CAS> (800)
24735-18-0

$$$$
S9027 Corynoxine.cdx
csChFnd80/05051915552D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.4653    7.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8958    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7181    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    6.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4270    8.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    7.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    4.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
  1  8  1  1  0  0  0
 12  1  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  1  0  0  0
 11  4  1  0  0  0  0
 16  4  2  0  0  0  0
 13  5  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
 14  7  1  0  0  0  0
 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  1  0  0  0
 19 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 26 20  2  0  0  0  0
 21 27  2  0  0  0  0
 25 22  1  0  0  0  0
 27 26  1  0  0  0  0
  3 28  1  6  0  0  0
  2 29  2  0  0  0  0
M  END
>  <Mol_ID> (801)
4586

>  <Formula> (801)
C22H28N2O4

>  <MolWeight> (801)
384.46872

>  <Cat> (801)
S9027

>  <Name> (801)
Corynoxine

>  <Form> (801)
free base

>  <CAS> (801)
6877-32-3

$$$$
S9041 Corosolic acid.cdx
csChFnd80/05051915552D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2808    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    3.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2808    4.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0640    3.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4768    6.2736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6938    5.5813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8469    4.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6299    2.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4130    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8058    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768    7.6584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1960    3.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4768    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8058    3.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    8.3928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9107    7.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9809    5.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    8.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519    9.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    4.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 10  1  2  0  0  0  0
  2  7  1  0  0  0  0
  8  2  1  0  0  0  0
 11  2  1  0  0  0  0
  2 25  1  1  0  0  0
  4  3  1  0  0  0  0
 16  3  1  0  0  0  0
  3 27  1  6  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 14  5  1  0  0  0  0
  5 36  1  1  0  0  0
  6 13  1  1  0  0  0
 19  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  6  0  0  0
  9  8  1  0  0  0  0
  8 37  1  6  0  0  0
  8 20  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 12  9  1  0  0  0  0
 18 10  1  0  0  0  0
 15 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  1  0  0  0
 22 13  2  0  0  0  0
 28 13  1  0  0  0  0
 23 14  1  0  0  0  0
 14 33  1  1  0  0  0
 15 30  1  6  0  0  0
 16 19  1  0  0  0  0
 20 17  1  0  0  0  0
 21 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 34  1  6  0  0  0
M  END
>  <Mol_ID> (802)
4589

>  <Formula> (802)
C30H48O4

>  <MolWeight> (802)
472.69972

>  <Cat> (802)
S9041

>  <Name> (802)
Corosolic acid

>  <Form> (802)
free base

>  <CAS> (802)
4547-24-4

$$$$
S9044 Ginsenoside F2.cdx
csChFnd80/05051915552D

 59 64  0  0  0  0  0  0  0  0999 V2000
   12.4249    4.3073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1618    3.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6146    3.6033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8779    4.3280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2267    9.8986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6654    2.0916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6468   11.1618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4437    1.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4249    5.7983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6146    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2888   12.4663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2219    2.0916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6347    9.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    3.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6347   12.4456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1618    6.5231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4437    4.2245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3389   11.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7090    6.1711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8779    5.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1853    7.4757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5639    8.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    1.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    2.1123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7297    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1618    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8779    1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5372    5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    3.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6996    5.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7884    6.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (803)
4599

>  <Formula> (803)
C42H72O13

>  <MolWeight> (803)
785.01328

>  <Cat> (803)
S9044

>  <Name> (803)
Ginsenoside F2

>  <Form> (803)
free base

>  <CAS> (803)
62025-49-4

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (804)
4657

>  <Formula> (804)
C22H27Cl2N7O2S

>  <MolWeight> (804)
524.46648

>  <Cat> (804)
S5254

>  <Name> (804)
Dasatinib hydrochloride

>  <Synonyms> (804)
BMS 354825 hydrochloride

>  <Target> (804)
Abl/Src

>  <Form> (804)
hydrochloride 

>  <CAS> (804)
854001-07-3

>  <URL> (804)
http://selleckchem.com/products/.html

$$$$
S5565 Triflupromazine hydrochloride.cdx
csChFnd80/05051915552D

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M  END
>  <Mol_ID> (805)
4679

>  <Formula> (805)
C18H20ClF3N2S

>  <MolWeight> (805)
388.8780096

>  <Cat> (805)
S5565

>  <Name> (805)
Triflupromazine hydrochloride

>  <Target> (805)
D1/D2 receptor

>  <CAS> (805)
1098-60-8

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/05051915552D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (806)
4682

>  <Formula> (806)
C20H21N3O2

>  <MolWeight> (806)
335.39964

>  <Cat> (806)
S8049

>  <Name> (806)
Tubastatin A

>  <Target> (806)
others

>  <CAS> (806)
1252003-15-8

>  <URL> (806)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/05051915552D

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   10.8781    1.3951    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
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
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  6  8  1  0  0  0  0
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 10 16  2  0  0  0  0
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 17 24  1  0  0  0  0
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 25 20  1  1  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  1  0  0  0  0
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 40 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (807)
4688

>  <Formula> (807)
C33H44BrN5O8S

>  <MolWeight> (807)
750.70016

>  <Cat> (807)
S4309

>  <Name> (807)
Bromocriptine Mesylate

>  <Synonyms> (807)
N/A

>  <Target> (807)
Others

>  <Form> (807)
Mesylate

>  <CAS> (807)
22260-51-1

>  <URL> (807)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/05051915552D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
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M  END
>  <Mol_ID> (808)
4720

>  <Formula> (808)
C14H14O3

>  <MolWeight> (808)
230.25916

>  <Cat> (808)
S5177

>  <Name> (808)
Naproxen

>  <Synonyms> (808)
N/A

>  <Target> (808)
COX

>  <Form> (808)
Free Base

>  <CAS> (808)
22204-53-1

>  <URL> (808)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/05051915552D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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  3  2  1  0  0  0  0
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  6  5  1  0  0  0  0
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  8  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 14  1  0  0  0  0
  1 16  1  0  0  0  0
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 15 18  1  0  0  0  0
 13 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
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 25 13  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (809)
4723

>  <Formula> (809)
C18H21ClN2O4S

>  <MolWeight> (809)
396.88834

>  <Cat> (809)
S5182

>  <Name> (809)
GSK4112

>  <Synonyms> (809)
N/A

>  <Target> (809)
Others

>  <Form> (809)
Free Base

>  <CAS> (809)
1216744-19-2

>  <URL> (809)
http://www.selleckchem.com/products/gsk4112.html

$$$$

csChFnd80/05051915552D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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
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 10 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 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> (810)
4775

>  <Formula> (810)
C26H52N6O11S

>  <MolWeight> (810)
656.78968

>  <Cat> (810)
S5742

>  <Name> (810)
Deferoxamine mesylate

>  <Synonyms> (810)
desferrioxamine B

>  <Target> (810)
Others

>  <Form> (810)
mesylate

>  <CAS> (810)
138-14-7

>  <URL> (810)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/05051915552D

 39 39  0  0  0  0  0  0  0  0999 V2000
   18.1773    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3897    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
 28  1  1  0  0  0  0
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M  END
>  <Mol_ID> (811)
4799

>  <Formula> (811)
C30H53N3O6

>  <MolWeight> (811)
551.75832

>  <Cat> (811)
S5767

>  <Name> (811)
Aliskiren

>  <Synonyms> (811)
N/A

>  <Target> (811)
Others

>  <Form> (811)
Free Base

>  <CAS> (811)
173334-57-1

>  <URL> (811)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/05051915552D

 39 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (812)
4814

>  <Formula> (812)
C31H44N2O5S

>  <MolWeight> (812)
556.75646

>  <Cat> (812)
S5787

>  <Name> (812)
Dronedarone

>  <Synonyms> (812)
SR33589

>  <Target> (812)
Others

>  <Form> (812)
Free Base

>  <CAS> (812)
141626-36-0

>  <URL> (812)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/05051915552D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (813)
4815

>  <Formula> (813)
C16H17BrN2S

>  <MolWeight> (813)
349.28858

>  <Cat> (813)
S5791

>  <Name> (813)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (813)
N/A

>  <Target> (813)
p53

>  <Form> (813)
hydrobromide 

>  <CAS> (813)
511296-88-1

>  <URL> (813)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/05051915552D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (814)
4816

>  <Formula> (814)
C22H21ClN2O3

>  <MolWeight> (814)
396.86674

>  <Cat> (814)
S5792

>  <Name> (814)
CID 2011756

>  <Synonyms> (814)
N/A

>  <Target> (814)
Serine/threonin kina

>  <Form> (814)
Free Base

>  <CAS> (814)
638156-11-3

>  <URL> (814)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/05051915552D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (815)
4817

>  <Formula> (815)
C22H23N5O

>  <MolWeight> (815)
373.45092

>  <Cat> (815)
S5793

>  <Name> (815)
Motesanib (AMG-706)

>  <Synonyms> (815)
N/A

>  <Target> (815)
VEGFR

>  <Form> (815)
Free Base

>  <CAS> (815)
453562-69-1

>  <URL> (815)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/05051915552D

 10  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (816)
4830

>  <Formula> (816)
C5H10ClN3S

>  <MolWeight> (816)
179.671

>  <Cat> (816)
S5811

>  <Name> (816)
Kevetrin hydrochloride

>  <Synonyms> (816)
Thioureidobutyronitrile HCl

>  <Target> (816)
p53

>  <Form> (816)
hydrochloride

>  <CAS> (816)
66592-89-0

>  <URL> (816)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/05051915552D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.7642    5.5988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (817)
4860

>  <Formula> (817)
C26H37N5O2

>  <MolWeight> (817)
451.60428

>  <Cat> (817)
S5842

>  <Name> (817)
Cabergoline

>  <Synonyms> (817)
FCE-21336

>  <Target> (817)
Dopamine Receptor

>  <Form> (817)
Free Base

>  <CAS> (817)
81409-90-7

>  <URL> (817)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/05051915552D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (818)
4893

>  <Formula> (818)
C22H26N4O3

>  <MolWeight> (818)
394.46684

>  <Cat> (818)
S5916

>  <Name> (818)
GSK 5959

>  <Synonyms> (818)
N/A

>  <Target> (818)
Epigenetic Reader Do

>  <Form> (818)
Free Base

>  <CAS> (818)
901245-65-6

>  <URL> (818)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/05051915552D

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M  END
>  <Mol_ID> (819)
4897

>  <Formula> (819)
C24H24N2O3

>  <MolWeight> (819)
388.45896

>  <Cat> (819)
S5920

>  <Name> (819)
CA-5f

>  <Synonyms> (819)
N/A

>  <Target> (819)
Autophagy

>  <Form> (819)
Free Base

>  <CAS> (819)
1370032-19-1

>  <URL> (819)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/05051915552D

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M  END
>  <Mol_ID> (820)
4914

>  <Formula> (820)
C25H21F3N6O3S

>  <MolWeight> (820)
542.5328496

>  <Cat> (820)
S7965

>  <Name> (820)
PLX8394

>  <Synonyms> (820)
N/A

>  <Target> (820)
Raf

>  <Form> (820)
Free Base

>  <CAS> (820)
1393466-87-9

>  <URL> (820)
http://www.selleckchem.com/products/plx8394.html

$$$$

csChFnd80/05051915552D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (821)
4923

>  <Formula> (821)
C24H18ClN3O3

>  <MolWeight> (821)
431.87102

>  <Cat> (821)
S8654

>  <Name> (821)
ex229 (compound 991)

>  <Synonyms> (821)
N/A

>  <Target> (821)
AMPK

>  <Form> (821)
Free Base

>  <CAS> (821)
1219739-36-2

>  <URL> (821)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/05051915552D

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>  <Mol_ID> (822)
4935

>  <Formula> (822)
C30H30O12

>  <MolWeight> (822)
582.552

>  <Cat> (822)
S8744

>  <Name> (822)
PHY34

>  <Synonyms> (822)
N/A

>  <Target> (822)
Autophagy

>  <Form> (822)
Free Base

>  <CAS> (822)
2130033-55-3

>  <URL> (822)
http://www.selleckchem.com/products/phy34.html

$$$$

csChFnd80/05051915552D

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Raf

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Free Base

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1800398-38-2

>  <URL> (823)
http://www.selleckchem.com/products/lxh254.html

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csChFnd80/05051915552D

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4946

>  <Formula> (824)
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>  <Cat> (824)
S8764

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>  <Synonyms> (824)
N/A

>  <Target> (824)
Autophagy

>  <Form> (824)
Free Base

>  <CAS> (824)
1807988-47-1

>  <URL> (824)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/05051915552D

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4956

>  <Formula> (825)
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>  <MolWeight> (825)
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>  <Cat> (825)
S8801

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CC-90003

>  <Synonyms> (825)
N/A

>  <Target> (825)
ERK

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Free Base

>  <CAS> (825)
1621999-82-3

>  <URL> (825)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/05051915552D

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4957

>  <Formula> (826)
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>  <Cat> (826)
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>  <Synonyms> (826)
N/A

>  <Target> (826)
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>  <Form> (826)
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>  <CAS> (826)
1219737-12-8

>  <URL> (826)
http://www.selleckchem.com/products/mk-3903.html

$$$$

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M  END
>  <Mol_ID> (827)
5024

>  <Formula> (827)
C10H8O5

>  <MolWeight> (827)
208.16752

>  <Cat> (827)
S9503

>  <Name> (827)
Fraxetin

>  <Synonyms> (827)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (827)
Others

>  <Form> (827)
free base

>  <CAS> (827)
574-84-5

>  <URL> (827)
http://selleckchem.com/products/.html

$$$$

csChFnd80/05051915552D

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M  END
>  <Mol_ID> (828)
5289

>  <Formula> (828)
C27H25N5O2

>  <MolWeight> (828)
451.5197

>  <Cat> (828)
S8755

>  <Name> (828)
AZ304

>  <Synonyms> (828)
N/A

>  <Target> (828)
Raf

>  <Form> (828)
free base

>  <CAS> (828)
942507-42-8

>  <URL> (828)
http://www.selleck.cn/products/az304.html

$$$$

csChFnd80/05051915552D

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M  END
>  <Mol_ID> (829)
5296

>  <Formula> (829)
C18H11F3N2O

>  <MolWeight> (829)
328.2879496

>  <Cat> (829)
S8807

>  <Name> (829)
PFK158

>  <Synonyms> (829)
N/A

>  <Target> (829)
Autophagy

>  <Form> (829)
free base

>  <CAS> (829)
1462249-75-7

>  <URL> (829)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/05051915552D

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>  <Mol_ID> (830)
5297

>  <Formula> (830)
C31H39Cl2N5

>  <MolWeight> (830)
552.58086

>  <Cat> (830)
S8808

>  <Name> (830)
DC661

>  <Synonyms> (830)
N/A

>  <Target> (830)
Autophagy

>  <Form> (830)
free base

>  <CAS> (830)
1872387-43-3

>  <URL> (830)
http://www.selleck.cn/products/dc661.html

$$$$
