untitled.cdx
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Bortezomib (Velcade)

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MG-341, PS-341

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Proteasome

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Free Base

>  <CAS> (1)
179324-69-7

>  <URL> (1)
http://www.selleckchem.com/products/Bortezomib.html

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/07292014412D

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>  <Name> (2)
Bosutinib (SKI-606)

>  <Synonyms> (2)
N/A 

>  <Target> (2)
Src

>  <Form> (2)
Free Base

>  <CAS> (2)
380843-75-4

>  <URL> (2)
http://www.selleckchem.com/products/Bosutinib.html

$$$$
Imatinib Mesylate.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (3)
16

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C30H35N7O4S

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>  <Cat> (3)
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>  <Name> (3)
Imatinib Mesylate (STI571)

>  <Synonyms> (3)
CGP-57148B, ST-1571 Mesylate

>  <Target> (3)
PDGFR, c-Kit, Bcr-Abl

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Mesylate

>  <CAS> (3)
220127-57-1

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

$$$$
untitled.cdx
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M  END
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N/A

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MEK 

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Free Base

>  <CAS> (4)
391210-10-9

>  <URL> (4)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
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>  <Mol_ID> (5)
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>  <MolWeight> (5)
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>  <Name> (5)
PI-103

>  <Synonyms> (5)
N/A

>  <Target> (5)
DNA-PK, PI3K, mTOR

>  <Form> (5)
Free Base

>  <CAS> (5)
371935-74-9

>  <URL> (5)
http://www.selleckchem.com/products/PI-103.html

$$$$
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csChFnd80/07292014412D

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>  <Mol_ID> (6)
27

>  <Formula> (6)
C51H79NO13

>  <MolWeight> (6)
914.17186

>  <Cat> (6)
S1039

>  <Name> (6)
Rapamycin (Sirolimus)

>  <Synonyms> (6)
N/A 

>  <Target> (6)
mTOR 

>  <Form> (6)
Free Base

>  <CAS> (6)
53123-88-9

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

$$$$
vorinostat.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (7)
31

>  <Formula> (7)
C14H20N2O3

>  <MolWeight> (7)
264.3202

>  <Cat> (7)
S1047

>  <Name> (7)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (7)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (7)
HDAC

>  <Form> (7)
Free Base

>  <CAS> (7)
149647-78-9

>  <URL> (7)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

$$$$
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>  <Mol_ID> (8)
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Y-27632 2HCl

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ROCK

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Dihydrochloride

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129830-38-2

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http://www.selleckchem.com/products/Y-27632.html

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untitled.cdx
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C32H29N5O2

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Enzastaurin (LY317615)

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N/A 

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PKC 

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Free Base

>  <CAS> (9)
170364-57-5

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

$$$$
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41

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C23H27N7O3S2

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PI3K 

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957054-30-7

>  <URL> (10)
http://www.selleckchem.com/products/GDC-0941.html

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>  <Formula> (11)
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301836-41-9

>  <URL> (11)
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GSK-3 

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280744-09-4

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http://www.selleckchem.com/products/SB-216763.html

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p38 MAPK 

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152121-47-6

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

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SB202190 (FHPI)

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>  <Target> (15)
p38 MAPK 

>  <Form> (15)
Free Base

>  <CAS> (15)
152121-30-7

>  <URL> (15)
http://www.selleckchem.com/products/SB-202190.html

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879085-55-9

>  <URL> (16)
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PI3K 

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Free Base

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154447-36-6

>  <URL> (17)
http://www.selleckchem.com/products/LY294002.html

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>  <Target> (18)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (18)
Free Base

>  <CAS> (18)
896466-04-9

>  <URL> (18)
http://www.selleckchem.com/products/AT9283.html

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84

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HSP

>  <Form> (19)
Free Base

>  <CAS> (19)
75747-14-7

>  <URL> (19)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
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>  <Target> (20)
JAK, EGFR

>  <Form> (20)
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>  <CAS> (20)
133550-30-8 

>  <URL> (20)
http://www.selleckchem.com/products/AG-490.html

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M  END
>  <Mol_ID> (26)
137

>  <Formula> (26)
C28H28ClNO4S

>  <MolWeight> (26)
510.04422

>  <Cat> (26)
S1227

>  <Name> (26)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (26)
Raloxifene Hydrochloride, keoxifene

>  <Target> (26)
Estrogen/progestogen Receptor

>  <Form> (26)
Hydrochloride

>  <CAS> (26)
82640-04-8

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

$$$$
BMS-708163.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (27)
156

>  <Formula> (27)
C20H17ClF4N4O4S

>  <MolWeight> (27)
520.8849928

>  <Cat> (27)
S1262

>  <Name> (27)
BMS-708163 (Avagacestat)

>  <Synonyms> (27)
N/A 

>  <Target> (27)
Gamma-secretase

>  <Form> (27)
Free Base

>  <CAS> (27)
1146699-66-2

>  <URL> (27)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
PD173074.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (28)
157

>  <Formula> (28)
C28H41N7O3

>  <MolWeight> (28)
523.67024

>  <Cat> (28)
S1264

>  <Name> (28)
PD173074

>  <Synonyms> (28)
N/A

>  <Target> (28)
FGFR, VEGFR

>  <Form> (28)
Free Base

>  <CAS> (28)
219580-11-7

>  <URL> (28)
http://www.selleckchem.com/products/PD-173074.html

$$$$
Nicotinamide.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (29)
188

>  <Formula> (29)
C6H6N2O

>  <MolWeight> (29)
122.12464

>  <Cat> (29)
S1899

>  <Name> (29)
Nicotinamide (Vitamin B3)

>  <Synonyms> (29)
Niacinamide

>  <Target> (29)
Sirtuin

>  <Form> (29)
Free Base

>  <CAS> (29)
98-92-0

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (30)
221

>  <Formula> (30)
C17H19ClF3NO

>  <MolWeight> (30)
345.7870696

>  <Cat> (30)
S1333

>  <Name> (30)
Fluoxetine  HCl

>  <Synonyms> (30)
Prozac, Sarafem

>  <Target> (30)
5-HT Receptor

>  <Form> (30)
Hydrochloride

>  <CAS> (30)
56296-78-7

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

$$$$
Gatifloxacin.cdx
csChFnd80/07292014412D

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 10  5  1  0  0  0  0
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223

>  <Formula> (31)
C19H22FN3O4

>  <MolWeight> (31)
375.3940832

>  <Cat> (31)
S1340

>  <Name> (31)
Gatifloxacin

>  <Synonyms> (31)
AM-1155, CG5501, BMS-206584

>  <Target> (31)
Topoisomerase

>  <Form> (31)
Free Base

>  <CAS> (31)
112811-59-3

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

$$$$
TG100-115.cdx
csChFnd80/07292014412D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (32)
227

>  <Formula> (32)
C18H14N6O2

>  <MolWeight> (32)
346.34276

>  <Cat> (32)
S1352

>  <Name> (32)
TG100-115

>  <Synonyms> (32)
N/A

>  <Target> (32)
PI3K

>  <Form> (32)
Free Base

>  <CAS> (32)
677297-51-7

>  <URL> (32)
http://www.selleckchem.com/products/TG100-115.html

$$$$
ON-01910.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (33)
232

>  <Formula> (33)
C21H24NNaO8S

>  <MolWeight> (33)
473.47193

>  <Cat> (33)
S1362

>  <Name> (33)
Rigosertib (ON-01910)

>  <Synonyms> (33)
ON-01910

>  <Target> (33)
PLK

>  <Form> (33)
Sodium Salt

>  <CAS> (33)
1225497-78-8

>  <URL> (33)
http://www.selleckchem.com/products/ON-01910.html

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (34)
235

>  <Formula> (34)
C22H19Cl3N8

>  <MolWeight> (34)
501.79886

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S2924

>  <Name> (34)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (34)
N/A

>  <Target> (34)
PI3K/Akt/mTOR

>  <Form> (34)
Hydrochloride

>  <CAS> (34)
252917-06-9 (free base)

>  <URL> (34)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
resveratrol.cdx
csChFnd80/07292014412D

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501-36-0

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

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PDE

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Free Base

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61413-54-5

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

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285

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Thiazovivin

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N/A

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ROCK

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Free Base

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1226056-71-8

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

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JNK

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Free Base

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129-56-6

>  <URL> (38)
http://www.selleckchem.com/products/SP600125.html

$$$$
Calcitriol .cdx
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288

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Calcitriol (Rocaltrol)

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Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

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Others

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Free Base

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32222-06-3

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

$$$$
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864082-47-3

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TGF-beta/Smad

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Free Base

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356559-20-1

>  <URL> (41)
http://www.selleckchem.com/products/SB-525334.html

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307

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PIK-93

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N/A

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PI3K, VEGFR

>  <Form> (42)
Free Base

>  <CAS> (42)
593960-11-3

>  <URL> (42)
http://www.selleckchem.com/products/PIK-93.html

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Fludarabine.cdx
csChFnd80/07292014412D

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C10H12FN5O4

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21679-14-1

>  <URL> (43)
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>  <Mol_ID> (44)
318

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C31H29N5O6S

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S1523

>  <Name> (44)
XL765

>  <Synonyms> (44)
N/A 

>  <Target> (44)
PI3K, mTOR

>  <Form> (44)
Free Base

>  <CAS> (44)
1349796-36-6

>  <URL> (44)
http://www.selleckchem.com/products/XL765(SAR245409).html#

$$$$
AT7519.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (45)
319

>  <Formula> (45)
C16H17Cl2N5O2

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382.24448

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S1524

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AT7519

>  <Synonyms> (45)
N/A

>  <Target> (45)
CDK 

>  <Form> (45)
Free Base

>  <CAS> (45)
844442-38-2

>  <URL> (45)
http://www.selleckchem.com/products/AT7519.html

$$$$
AT7867.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (46)
344

>  <Formula> (46)
C20H20ClN3

>  <MolWeight> (46)
337.8459

>  <Cat> (46)
S1558

>  <Name> (46)
AT7867

>  <Synonyms> (46)
N/A

>  <Target> (46)
Akt, S6 kinase

>  <Form> (46)
Free Base

>  <CAS> (46)
857531-00-1

>  <URL> (46)
http://www.selleckchem.com/products/AT7867.html

$$$$
Fasudil HCl.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (47)
352

>  <Formula> (47)
C14H18ClN3O2S

>  <MolWeight> (47)
327.82962

>  <Cat> (47)
S1573

>  <Name> (47)
Fasudil HCl (HA-1077)

>  <Synonyms> (47)
AT-877 

>  <Target> (47)
ROCK

>  <Form> (47)
Hydrochloride

>  <CAS> (47)
105628-07-7

>  <URL> (47)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/07292014412D

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>  <Mol_ID> (48)
353

>  <Formula> (48)
C31H37N5O3

>  <MolWeight> (48)
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>  <Cat> (48)
S1574

>  <Name> (48)
BIRB 796 (Doramapimod)

>  <Synonyms> (48)
N/A

>  <Target> (48)
p38 MAPK

>  <Form> (48)
Free Base

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

>  <URL> (48)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Semagacestat.cdx
csChFnd80/07292014412D

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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (49)
358

>  <Formula> (49)
C19H27N3O4

>  <MolWeight> (49)
361.43538

>  <Cat> (49)
S1594

>  <Name> (49)
Semagacestat (LY450139)

>  <Synonyms> (49)
LY-450139, LY450139

>  <Target> (49)
Gamma-secretase

>  <Form> (49)
Free Base

>  <CAS> (49)
425386-60-3

>  <URL> (49)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$

csChFnd80/07292014412D

 38 41  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (50)
360

>  <Formula> (50)
C27H30Cl2F2N6O

>  <MolWeight> (50)
563.4695064

>  <Cat> (50)
S2686

>  <Name> (50)
NVP-BSK805 2HCl

>  <Synonyms> (50)
N/A

>  <Target> (50)
JAK

>  <Form> (50)
HCl

>  <CAS> (50)
1092499-93-8 (free base)

>  <URL> (50)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/07292014412D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    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
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    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 17 12  1  0  0  0  0
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 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (51)
368

>  <Formula> (51)
C29H35NO2

>  <MolWeight> (51)
429.5937

>  <Cat> (51)
S2606

>  <Name> (51)
Mifepristone (Mifeprex)

>  <Synonyms> (51)
RU-486, Mifegyne 

>  <Target> (51)
Estrogen/progestogen Receptor

>  <Form> (51)
Free Base

>  <CAS> (51)
84371-65-3

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

$$$$
Artesunate.cdx
csChFnd80/07292014412D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
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 11 14  1  0  0  0  0
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 16  3  1  0  0  0  0
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 18 19  1  0  0  0  0
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 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (52)
391

>  <Formula> (52)
C19H28O8

>  <MolWeight> (52)
384.42082

>  <Cat> (52)
S2265

>  <Name> (52)
Artesunate

>  <Synonyms> (52)
N/A

>  <Target> (52)
STAT

>  <Form> (52)
Free Base

>  <CAS> (52)
88495-63-0

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

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/07292014412D

 22 22  0  0  0  0  0  0  0  0999 V2000
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    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (53)
396

>  <Formula> (53)
C20H28O2

>  <MolWeight> (53)
300.43512

>  <Cat> (53)
S1653

>  <Name> (53)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (53)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (53)
Retinoid Receptor

>  <Form> (53)
Free Base

>  <CAS> (53)
302-79-4

>  <URL> (53)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/07292014412D

 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> (54)
434

>  <Formula> (54)
C19H16ClNO4

>  <MolWeight> (54)
357.78764

>  <Cat> (54)
S1723

>  <Name> (54)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (54)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (54)
COX

>  <Form> (54)
Free Base

>  <CAS> (54)
53-86-1

>  <URL> (54)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/07292014412D

 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> (55)
459

>  <Formula> (55)
C8H12N4O5

>  <MolWeight> (55)
244.20468

>  <Cat> (55)
S1782

>  <Name> (55)
Azacitidine (Vidaza)

>  <Synonyms> (55)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (55)
DNA/RNA Synthesis

>  <Form> (55)
Free Base

>  <CAS> (55)
320-67-2

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

$$$$
Baricitinib.cdx
csChFnd80/07292014412D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6140    6.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    5.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    6.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6324    7.7005    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
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  3  0  0  0  0
  3  6  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
  8 12  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
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
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 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (56)
472

>  <Formula> (56)
C16H17N7O2S

>  <MolWeight> (56)
371.41688

>  <Cat> (56)
S2851

>  <Name> (56)
Baricitinib (LY3009104)

>  <Synonyms> (56)
INCB 28050

>  <Target> (56)
JAK

>  <Form> (56)
Free Base

>  <CAS> (56)
1187594-09-7

>  <URL> (56)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
clemastine fumarate.cdx
csChFnd80/07292014412D

 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
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    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
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    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 12  1  0  0  0  0
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 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 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> (57)
479

>  <Formula> (57)
C25H30ClNO5

>  <MolWeight> (57)
459.9624

>  <Cat> (57)
S1847

>  <Name> (57)
Clemastine Fumarate

>  <Synonyms> (57)
Tavist, Agasten 

>  <Target> (57)
Histamine Receptor

>  <Form> (57)
Fumarate

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

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

$$$$
Methylthiouracil.cdx
csChFnd80/07292014412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (58)
481

>  <Formula> (58)
C5H6N2OS

>  <MolWeight> (58)
142.17894

>  <Cat> (58)
S3138

>  <Name> (58)
Methylthiouracil

>  <Synonyms> (58)
N/A

>  <Target> (58)
Others

>  <Form> (58)
Free Base

>  <CAS> (58)
20547

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/07292014412D

 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
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    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> (59)
486

>  <Formula> (59)
C4H12ClN5

>  <MolWeight> (59)
165.62458

>  <Cat> (59)
S1950

>  <Name> (59)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (59)
Glucophage, Riomet, Diabex

>  <Target> (59)
Others

>  <Form> (59)
Hydrochloride

>  <CAS> (59)
1115-70-4

>  <URL> (59)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Miconazole nitrate.cdx
csChFnd80/07292014412D

 29 30  0  0  0  0  0  0  0  0999 V2000
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  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 18 14  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (60)
488

>  <Formula> (60)
C18H15Cl4N3O4

>  <MolWeight> (60)
479.1414

>  <Cat> (60)
S1956

>  <Name> (60)
Miconazole nitrate

>  <Synonyms> (60)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (60)
Antifection

>  <Form> (60)
Nitrate 

>  <CAS> (60)
22832-87-7

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

$$$$
Tangeretin.cdx
csChFnd80/07292014412D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 11  1  0  0  0  0
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 20 22  1  0  0  0  0
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M  END
>  <Mol_ID> (61)
507

>  <Formula> (61)
C20H20O7

>  <MolWeight> (61)
372.3686

>  <Cat> (61)
S2363

>  <Name> (61)
Tangeretin (Tangeritin)

>  <Synonyms> (61)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (61)
ROS

>  <Form> (61)
Free Base

>  <CAS> (61)
481-53-8

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

$$$$
Indirubin.cdx
csChFnd80/07292014412D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (62)
527

>  <Formula> (62)
C16H10N2O2

>  <MolWeight> (62)
262.2628

>  <Cat> (62)
S2386

>  <Name> (62)
Indirubin

>  <Synonyms> (62)
N/A

>  <Target> (62)
GSK-3

>  <Form> (62)
Free Base

>  <CAS> (62)
479-41-4 

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

$$$$
CHIR-98014.cdx
csChFnd80/07292014412D

 33 36  0  0  0  0  0  0  0  0999 V2000
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Maleate

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1245537-68-1

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http://www.selleckchem.com/products/nvp-bgt226.html

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$$$$
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>  <Mol_ID> (67)
559

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C25H30ClI2NO3

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681.77254

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S1979

>  <Name> (67)
Amiodarone HCl

>  <Synonyms> (67)
N/A

>  <Target> (67)
Potassium Channel

>  <Form> (67)
Hydrochloride

>  <CAS> (67)
19774-82-4

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

$$$$
3-Methyladenine.cdx
csChFnd80/07292014412D

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562

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C6H7N5

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149.15328

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S2767

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3-Methyladenine (3-MA)

>  <Synonyms> (68)
3-MA

>  <Target> (68)
PI3K

>  <Form> (68)
Free Base

>  <CAS> (68)
5142-23-4

>  <URL> (68)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
RG108.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (69)
570

>  <Formula> (69)
C19H14N2O4

>  <MolWeight> (69)
334.32546

>  <Cat> (69)
S2821

>  <Name> (69)
RG108

>  <Synonyms> (69)
N/A 

>  <Target> (69)
Transferases

>  <Form> (69)
Free Base

>  <CAS> (69)
48208-26-0

>  <URL> (69)
http://www.selleckchem.com/products/rg108.html

$$$$
CUDC-907.cdx
csChFnd80/07292014412D

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573

>  <Formula> (70)
C23H24N8O4S

>  <MolWeight> (70)
508.55286

>  <Cat> (70)
S2759

>  <Name> (70)
CUDC-907

>  <Synonyms> (70)
N/A

>  <Target> (70)
HDAC, PI3K

>  <Form> (70)
Free Base

>  <CAS> (70)
1339928-25-4

>  <URL> (70)
http://www.selleckchem.com/products/cudc-907.html

$$$$
SB505124.cdx
csChFnd80/07292014412D

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>  <Synonyms> (71)
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>  <Target> (71)
TGF-beta/Smad 

>  <Form> (71)
Free Base

>  <CAS> (71)
694433-59-5

>  <URL> (71)
http://www.selleckchem.com/products/sb-505124.html

$$$$
PF-5274857.cdx
csChFnd80/07292014412D

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1257704-57-6

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625

>  <Formula> (80)
C15H10O7

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>  <Name> (80)
Quercetin (Sophoretin)

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Meletin, Quercetine

>  <Target> (80)
PI3K, PKC, Src, Sirtuin

>  <Form> (80)
Free Base

>  <CAS> (80)
117-39-5

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

$$$$
LDE225.cdx
csChFnd80/07292014412D

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653

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>  <Synonyms> (81)
N/A 

>  <Target> (81)
Smoothened

>  <Form> (81)
Free Base

>  <CAS> (81)
956697-53-3

>  <URL> (81)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

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Daphnetin.cdx
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659

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C9H6O4

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Daphnetin

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N/A 

>  <Target> (82)
DNA/RNA Synthesis

>  <Form> (82)
Free Base

>  <CAS> (82)
486-35-1

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

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csChFnd80/07292014412D

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662

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C23H25ClFN7O

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Gandotinib (LY2784544)

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N/A

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JAK 

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Free Base

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1229236-86-5

>  <URL> (83)
http://www.selleckchem.com/products/LY2784544.html

$$$$
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    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> (89)
720

>  <Formula> (89)
C15H10O5

>  <MolWeight> (89)
270.2369

>  <Cat> (89)
S2295

>  <Name> (89)
Emodin

>  <Synonyms> (89)
N/A

>  <Target> (89)
Dehydrogenase

>  <Form> (89)
Free Base

>  <CAS> (89)
518-82-1

>  <URL> (89)
http://www.selleckchem.com/products/Emodin.html

$$$$
Hesperetin.cdx
csChFnd80/07292014412D

 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  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
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (90)
731

>  <Formula> (90)
C16H14O6

>  <MolWeight> (90)
302.27876

>  <Cat> (90)
S2308

>  <Name> (90)
Hesperetin

>  <Synonyms> (90)
N/A

>  <Target> (90)
Histamine Receptor

>  <Form> (90)
Free Base

>  <CAS> (90)
520-33-2

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

$$$$
Honokiol.cdx
csChFnd80/07292014412D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (91)
733

>  <Formula> (91)
C18H18O2

>  <MolWeight> (91)
266.33432

>  <Cat> (91)
S2310

>  <Name> (91)
Honokiol

>  <Synonyms> (91)
N/A

>  <Target> (91)
Akt, MEK

>  <Form> (91)
Free Base

>  <CAS> (91)
35354-74-6

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

$$$$
Myricitrin.cdx
csChFnd80/07292014412D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (92)
746

>  <Formula> (92)
C21H20O12

>  <MolWeight> (92)
464.3763

>  <Cat> (92)
S2327

>  <Name> (92)
Myricitrin (Myricitrine)

>  <Synonyms> (92)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (92)
PKC

>  <Form> (92)
Free Base

>  <CAS> (92)
17912-87-7

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/07292014412D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (93)
762

>  <Formula> (93)
C15H14O9

>  <MolWeight> (93)
338.26626

>  <Cat> (93)
S2347

>  <Name> (93)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (93)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (93)
Others

>  <Form> (93)
Dihydrate

>  <CAS> (93)
6151-25-3

>  <URL> (93)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Curcumol.cdx
csChFnd80/07292014412D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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JAK

>  <Form> (94)
Free Base

>  <CAS> (94)
4871-97-0

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

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>  <Synonyms> (95)
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>  <Target> (95)
Gamma-secretase

>  <Form> (95)
Free Base

>  <CAS> (95)
209984-57-6

>  <URL> (95)
http://www.selleckchem.com/products/ly-411575.html

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>  <Synonyms> (96)
N/A

>  <Target> (96)
Flt, JAK, c-RET

>  <Form> (96)
Free Base

>  <CAS> (96)
936091-14-4

>  <URL> (96)
http://www.selleckchem.com/products/tg101209.html

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>  <Formula> (97)
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>  <Synonyms> (97)
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>  <Target> (97)
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>  <Form> (97)
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>  <CAS> (97)
1086062-66-9 

>  <URL> (97)
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>  <Mol_ID> (98)
841

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C22H28N6O8

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>  <Name> (98)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (98)
N/A 

>  <Target> (98)
JAK

>  <Form> (98)
Citrate

>  <CAS> (98)
540737-29-9

>  <URL> (98)
http://www.selleckchem.com/products/CP-690550.html

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>  <Mol_ID> (99)
843

>  <Formula> (99)
C22H18FN7O

>  <MolWeight> (99)
415.4230232

>  <Cat> (99)
S2226

>  <Name> (99)
CAL-101 (GS-1101)

>  <Synonyms> (99)
CAL101

>  <Target> (99)
PI3K 

>  <Form> (99)
Free Base

>  <CAS> (99)
870281-82-6

>  <URL> (99)
http://www.selleckchem.com/products/CAL-101.html

$$$$
PIK-294.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (100)
845

>  <Formula> (100)
C28H23N7O2

>  <MolWeight> (100)
489.52792

>  <Cat> (100)
S2227

>  <Name> (100)
PIK-294

>  <Synonyms> (100)
N/A 

>  <Target> (100)
PI3K 

>  <Form> (100)
Free Base

>  <CAS> (100)
900185-02-6

>  <URL> (100)
http://www.selleckchem.com/products/PIK-294.html

$$$$
Rosiglitazone.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (101)
867

>  <Formula> (101)
C18H19N3O3S

>  <MolWeight> (101)
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>  <Cat> (101)
S2556

>  <Name> (101)
Rosiglitazone (Avandia)

>  <Synonyms> (101)
Avandia, BRL-49653

>  <Target> (101)
PPAR

>  <Form> (101)
Free Base

>  <CAS> (101)
122320-73-4

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

$$$$
BKM-120.cdx
csChFnd80/07292014412D

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1009820-21-6

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700874-72-2

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1166227-08-2 

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902

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C18H14N4O2

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N/A

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GSK-3

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Free Base

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601514-19-6

>  <URL> (112)
http://www.selleckchem.com/products/TWS119.html

$$$$
937174-76-0.cdx
csChFnd80/07292014412D

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904

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C21H27N7O3

>  <MolWeight> (113)
425.48418

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S1113

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GSK690693

>  <Synonyms> (113)
N/A

>  <Target> (113)
Akt

>  <Form> (113)
Free Base

>  <CAS> (113)
937174-76-0

>  <URL> (113)
http://www.selleckchem.com/products/GSK690693.html

$$$$
ICG001.cdx
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>  <Mol_ID> (114)
914

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C33H32N4O4

>  <MolWeight> (114)
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>  <Synonyms> (114)
N/A

>  <Target> (114)
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>  <Form> (114)
Free Base

>  <CAS> (114)
780757-88-2

>  <URL> (114)
http://www.selleckchem.com/products/icg-001.html

$$$$
Geldanamycin.cdx
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922

>  <Formula> (115)
C29H40N2O9

>  <MolWeight> (115)
560.6359

>  <Cat> (115)
S2713

>  <Name> (115)
Geldanamycin

>  <Synonyms> (115)
N/A

>  <Target> (115)
HSP

>  <Form> (115)
Free Base

>  <CAS> (115)
30562-34-6

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

$$$$
YO 01027.cdx
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>  <Mol_ID> (116)
928

>  <Formula> (116)
C26H23F2N3O3

>  <MolWeight> (116)
463.4759264

>  <Cat> (116)
S2711

>  <Name> (116)
YO-01027 (Dibenzazepine)

>  <Synonyms> (116)
N/A

>  <Target> (116)
Gamma-secretase

>  <Form> (116)
Free Base

>  <CAS> (116)
209984-56-5

>  <URL> (116)
http://www.selleckchem.com/products/yo-01027.html

$$$$
TG101348.cdx
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>  <Mol_ID> (117)
932

>  <Formula> (117)
C27H36N6O3S

>  <MolWeight> (117)
524.67814

>  <Cat> (117)
S2736

>  <Name> (117)
Fedratinib (SAR302503, TG101348)

>  <Synonyms> (117)
N/A

>  <Target> (117)
JAK 

>  <Form> (117)
Free Base

>  <CAS> (117)
936091-26-8

>  <URL> (117)
http://www.selleckchem.com/products/tg-101348.html

$$$$
CH2132799.cdx
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>  <Mol_ID> (118)
934

>  <Formula> (118)
C15H19N7O3S

>  <MolWeight> (118)
377.42146

>  <Cat> (118)
S2699

>  <Name> (118)
CH5132799

>  <Synonyms> (118)
N/A

>  <Target> (118)
PI3K, mTOR

>  <Form> (118)
Free Base

>  <CAS> (118)
1007207-67-1

>  <URL> (118)
http://www.selleckchem.com/products/ch5132799.html

$$$$
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1013101-36-4 

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507475-17-4

>  <URL> (124)
http://www.selleckchem.com/products/tpca-1.html

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AZD 6482.cdx
csChFnd80/07292014412D

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C22H24N4O4

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AZD6482

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N/A 

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PI3K

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Free Base

>  <CAS> (125)
1173900-33-8

>  <URL> (125)
http://www.selleckchem.com/products/azd6482.html

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Tideglusib.cdx
csChFnd80/07292014412D

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1068

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Tideglusib

>  <Synonyms> (126)
N/A 

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GSK-3

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Free Base

>  <CAS> (126)
865854-05-3 

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

$$$$
Ascorbic acid.cdx
csChFnd80/07292014412D

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1070

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C6H8O6

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Vitamin C (Ascorbic acid)

>  <Synonyms> (127)
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>  <Target> (127)
Vitamin

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Free Base

>  <CAS> (127)
50-81-7

>  <URL> (127)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
StemRegenin 1.cdx
csChFnd80/07292014412D

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1082

>  <Formula> (128)
C24H23N5OS

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>  <Cat> (128)
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>  <Name> (128)
StemRegenin 1

>  <Synonyms> (128)
N/A 

>  <Target> (128)
AhR

>  <Form> (128)
Free Base

>  <CAS> (128)
1227633-49-9

>  <URL> (128)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
WHI-P154.cdx
csChFnd80/07292014412D

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N/A

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JAK, EGFR

>  <Form> (129)
Free Base

>  <CAS> (129)
211555-04-3

>  <URL> (129)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/07292014412D

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>  <Formula> (130)
C22H34O7

>  <MolWeight> (130)
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>  <Name> (130)
Forskolin

>  <Synonyms> (130)
Coleonol

>  <Target> (130)
cAMP

>  <Form> (130)
Free Base

>  <CAS> (130)
66575-29-9

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

$$$$
Pirfenidone.cdx
csChFnd80/07292014412D

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C12H11NO

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S2907

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Pirfenidone

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N/A

>  <Target> (131)
TGF-beta/Smad

>  <Form> (131)
Free Base

>  <CAS> (131)
53179-13-8

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

$$$$
BI-D1870.cdx
csChFnd80/07292014412D

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C19H23F2N5O2

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N/A

>  <Target> (132)
S6 Kinase

>  <Form> (132)
Free Base

>  <CAS> (132)
501437-28-1

>  <URL> (132)
http://www.selleckchem.com/products/bi-d1870.html

$$$$
S-Ruxolitinib.cdx
csChFnd80/07292014412D

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>  <Formula> (133)
C17H18N6

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JAK

>  <Form> (133)
Free Base

>  <CAS> (133)
941685-37-6

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

$$$$
Go 6983.cdx
csChFnd80/07292014412D

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PKC

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133053-19-7

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http://www.selleckchem.com/products/go-6983.html

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CXCR

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Free Base

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55778-02-4

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http://www.selleckchem.com/products/wz-811.html

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csChFnd80/07292014412D

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1167

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C10H10N2O2S

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GSK-3

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Free Base

>  <CAS> (136)
327036-89-5 

>  <URL> (136)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
H-89.cdx
csChFnd80/07292014412D

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1172

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C20H22BrCl2N3O2S

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>  <Name> (137)
H 89 2HCl

>  <Synonyms> (137)
N/A

>  <Target> (137)
S6 Kinase

>  <Form> (137)
Dihydrochloride

>  <CAS> (137)
130964-39-5

>  <URL> (137)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Bexarotene.cdx
csChFnd80/07292014412D

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Bexarotene

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N/A

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Retinoid Receptor

>  <Form> (138)
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153559-49-0

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

$$$$
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>  <Mol_ID> (139)
1240

>  <Formula> (139)
C18H14N4O5S

>  <MolWeight> (139)
398.39256

>  <Cat> (139)
S1576

>  <Name> (139)
Sulfasalazine (Azulfidine)

>  <Synonyms> (139)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (139)
COX,NF-¦ÊB

>  <Form> (139)
Free Base

>  <CAS> (139)
599-79-1

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

$$$$
Pifithrin-¦Á.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (140)
1245

>  <Formula> (140)
C16H19BrN2OS

>  <MolWeight> (140)
367.30386

>  <Cat> (140)
S2929

>  <Name> (140)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (140)
N/A

>  <Target> (140)
p53

>  <Form> (140)
HBr

>  <CAS> (140)
63208-82-2

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

$$$$
aicar.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (141)
1256

>  <Formula> (141)
C9H14N4O5

>  <MolWeight> (141)
258.23126

>  <Cat> (141)
S1802

>  <Name> (141)
AICAR (Acadesine)

>  <Synonyms> (141)
AICAR, AICA-riboside

>  <Target> (141)
AMPK

>  <Form> (141)
Free Base

>  <CAS> (141)
2627-69-2

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

$$$$
nifuroxazide.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (142)
1368

>  <Formula> (142)
C12H9N3O5

>  <MolWeight> (142)
275.21696

>  <Cat> (142)
S4182

>  <Name> (142)
Nifuroxazide

>  <Synonyms> (142)
N/A

>  <Target> (142)
STAT

>  <Form> (142)
Free Base

>  <CAS> (142)
965-52-6

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

$$$$
Halcinonide.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (143)
1408

>  <Formula> (143)
C24H32ClFO5

>  <MolWeight> (143)
454.9592832

>  <Cat> (143)
S4098

>  <Name> (143)
Halcinonide

>  <Synonyms> (143)
N/A

>  <Target> (143)
Immunology & Inflammation related

>  <Form> (143)
Free Base

>  <CAS> (143)
3093-35-4

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

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (144)
1465

>  <Formula> (144)
C8H7NO2S

>  <MolWeight> (144)
181.21168

>  <Cat> (144)
S2930

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Pifithrin-¦Ì

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NSC 303580, PFT¦Ì

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p53

>  <Form> (144)
Free Base

>  <CAS> (144)
64984-31-2

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

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/07292014412D

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Flurbiprofen

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Urbifen, Ansaid, Flurwood, Froben

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COX

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Free Base

>  <CAS> (145)
51543-39-6

>  <URL> (145)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

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TTNPB.cdx
csChFnd80/07292014412D

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>  <Formula> (146)
C24H28O2

>  <MolWeight> (146)
348.47792

>  <Cat> (146)
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>  <Name> (146)
TTNPB

>  <Synonyms> (146)
Ro 13-7410

>  <Target> (146)
Retinoid Receptor

>  <Form> (146)
Free Base

>  <CAS> (146)
71441-28-6

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

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/07292014412D

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>  <Mol_ID> (147)
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>  <Formula> (147)
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>  <MolWeight> (147)
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>  <Cat> (147)
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>  <Name> (147)
Tacrolimus (FK506)

>  <Synonyms> (147)
FR900506

>  <Target> (147)
mTOR

>  <Form> (147)
Free Base

>  <CAS> (147)
104987-11-3

>  <URL> (147)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/07292014412D

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>  <Formula> (148)
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>  <Cat> (148)
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Ruxolitinib (INCB018424)

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>  <Target> (148)
JAK

>  <Form> (148)
Free Base

>  <CAS> (148)
941678-49-5

>  <URL> (148)
http://www.selleckchem.com/products/INCB18424.html

$$$$
S1263.cdx
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>  <Mol_ID> (149)
1561

>  <Formula> (149)
C22H18Cl2N8

>  <MolWeight> (149)
465.33792

>  <Cat> (149)
S1263

>  <Name> (149)
CHIR-99021 (CT99021)

>  <Synonyms> (149)
N/A

>  <Target> (149)
GSK-3

>  <Form> (149)
Free Base

>  <CAS> (149)
252917-06-9

>  <URL> (149)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (150)
1689

>  <Formula> (150)
C14H23ClN2O

>  <MolWeight> (150)
270.79822

>  <Cat> (150)
S4667

>  <Name> (150)
Lidocaine hydrochloride

>  <Synonyms> (150)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (150)
Others

>  <Form> (150)
hydrochloride

>  <CAS> (150)
73-78-9

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

$$$$
S4747 Jervine.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (151)
1726

>  <Formula> (151)
C27H39NO3

>  <MolWeight> (151)
425.60346

>  <Cat> (151)
S4747

>  <Name> (151)
Jervine

>  <Synonyms> (151)
11-Ketocyclopamine

>  <Target> (151)
Hedgehog/Smoothened

>  <Form> (151)
Free Base

>  <CAS> (151)
469-59-0

>  <URL> (151)
http://www.selleckchem.com/products/jervine.html

$$$$
S4743 Wogonin.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (152)
1733

>  <Formula> (152)
C16H12O5

>  <MolWeight> (152)
284.26348

>  <Cat> (152)
S4743

>  <Name> (152)
Wogonin

>  <Synonyms> (152)
Vogonin

>  <Target> (152)
CDK

>  <Form> (152)
Free Base

>  <CAS> (152)
632-85-9

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

$$$$
S3616 Asiaticoside.cdx
csChFnd80/07292014412D

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    3.3548   12.2784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7981    7.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3548   10.9120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0814   12.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7438    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7981    4.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3215    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497    3.0665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6139    1.7110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9367    4.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    1.3587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5561    3.6210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3266    2.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8370    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
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 16  9  1  1  0  0  0
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 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
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 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
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 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
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 22 28  1  6  0  0  0
 23 29  1  0  0  0  0
 23 66  1  6  0  0  0
 24 30  1  0  0  0  0
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 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
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 39 42  1  0  0  0  0
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 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
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 68 69  1  0  0  0  0
 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (153)
1763

>  <Formula> (153)
C48H78O19

>  <MolWeight> (153)
959.12152

>  <Cat> (153)
S3616

>  <Name> (153)
Asiaticoside

>  <Synonyms> (153)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (153)
Others

>  <Form> (153)
free base

>  <CAS> (153)
16830-15-2

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

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/07292014412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (154)
1772

>  <Formula> (154)
C9H10O4

>  <MolWeight> (154)
182.1733

>  <Cat> (154)
S3630

>  <Name> (154)
Methyl Vanillate

>  <Synonyms> (154)
N/A

>  <Target> (154)
Wnt/¦Â-Catenin

>  <Form> (154)
free base

>  <CAS> (154)
3943-74-6

>  <URL> (154)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/07292014412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (155)
1788

>  <Formula> (155)
C11H8O3

>  <MolWeight> (155)
188.17942

>  <Cat> (155)
S3661

>  <Name> (155)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (155)
N/A

>  <Target> (155)
PKC

>  <Form> (155)
free base

>  <CAS> (155)
2348-82-5

>  <URL> (155)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/07292014412D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (156)
1878

>  <Formula> (156)
C16H16O4

>  <MolWeight> (156)
272.29584

>  <Cat> (156)
S3940

>  <Name> (156)
3'-Hydroxypterostilbene

>  <Synonyms> (156)
3'-HPT

>  <Target> (156)
Others

>  <Form> (156)
free base

>  <CAS> (156)
475231-21-1

>  <URL> (156)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/07292014412D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8657    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9663    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136    2.8157    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 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  8 10  1  1  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
 19 12  2  0  0  0  0
 20 15  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (157)
1892

>  <Formula> (157)
C19H20O5

>  <MolWeight> (157)
328.3591

>  <Cat> (157)
S3819

>  <Name> (157)
Decursinol angelate

>  <Synonyms> (157)
N/A

>  <Target> (157)
PKC

>  <Form> (157)
free base

>  <CAS> (157)
130848-06-5

>  <URL> (157)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/07292014412D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (158)
1909

>  <Formula> (158)
C21H20O12

>  <MolWeight> (158)
464.3763

>  <Cat> (158)
S3842

>  <Name> (158)
Isoquercitrin

>  <Synonyms> (158)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (158)
Wnt/¦Â-catenin

>  <Form> (158)
free base

>  <CAS> (158)
482-35-9

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

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/07292014412D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   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
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  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> (159)
1922

>  <Formula> (159)
C19H24ClNO4

>  <MolWeight> (159)
365.85116

>  <Cat> (159)
S3758

>  <Name> (159)
Sinomenine hydrochloride

>  <Synonyms> (159)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (159)
Immunology & Inflammation

>  <Form> (159)
hydrochloride

>  <CAS> (159)
6080-33-7

>  <URL> (159)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/07292014412D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3657    7.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    6.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7941    4.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5623    4.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4391   10.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    9.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767    7.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9113    3.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5697    9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6781    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788    1.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4070    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101    2.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3857   13.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   12.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7774    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.5702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6199   13.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6351   10.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   10.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7795    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   14.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3646   15.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   10.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055   10.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   15.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   17.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8912   10.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   12.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   12.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2912   10.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8796   13.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 12  6  1  6  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 13  1  1  0  0  0
 14 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (160)
1927

>  <Formula> (160)
C35H46O20

>  <MolWeight> (160)
786.72774

>  <Cat> (160)
S3783

>  <Name> (160)
Echinacoside

>  <Synonyms> (160)
N/A

>  <Target> (160)
Others

>  <Form> (160)
free base

>  <CAS> (160)
82854-37-3

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

$$$$
S3787 Picroside I.cdx
csChFnd80/07292014412D

 38 42  0  0  0  0  0  0  0  0999 V2000
   15.8873    5.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7069    6.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5571    6.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2798    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5998    4.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844    8.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5571    7.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    5.5857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3143    9.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261    6.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468    7.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    3.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9238    4.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    2.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6991    3.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9297    1.4027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3441    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4900    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4894    1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7022    4.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7052    9.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6426    3.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3406    2.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (161)
1930

>  <Formula> (161)
C24H28O11

>  <MolWeight> (161)
492.47252

>  <Cat> (161)
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>  <Name> (161)
Picroside I

>  <Synonyms> (161)
6'-Cinnamoylcatalpol

>  <Target> (161)
Antifection

>  <Form> (161)
free base

>  <CAS> (161)
27409-30-9

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

$$$$
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>  <Mol_ID> (162)
1980

>  <Formula> (162)
C41H68O14

>  <MolWeight> (162)
784.97022

>  <Cat> (162)
S3901

>  <Name> (162)
Astragaloside IV

>  <Synonyms> (162)
AST-IV, AS-IV

>  <Target> (162)
Others

>  <Form> (162)
free base

>  <CAS> (162)
84687-43-4

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

$$$$
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csChFnd80/07292014412D

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>  <Mol_ID> (163)
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>  <Formula> (163)
C26H27N5O2

>  <MolWeight> (163)
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>  <Cat> (163)
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>  <Name> (163)
LY2109761

>  <Synonyms> (163)
N/A

>  <Target> (163)
TGF-beta/Smad

>  <Form> (163)
Free Base

>  <CAS> (163)
700874-71-1 

>  <URL> (163)
http://www.selleckchem.com/products/ly2109761.html

$$$$
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>  <Mol_ID> (164)
2003

>  <Formula> (164)
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Capmatinib (INCB28060)

>  <Synonyms> (164)
N/A

>  <Target> (164)
c-Met 

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Free Base

>  <CAS> (164)
1029712-80-8

>  <URL> (164)
http://www.selleckchem.com/products/incb28060.html

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>  <Mol_ID> (165)
2004

>  <Formula> (165)
C28H62Cl8N8

>  <MolWeight> (165)
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>  <Cat> (165)
S3013

>  <Name> (165)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (165)
AMD3100 

>  <Target> (165)
CXCR

>  <Form> (165)
Octahydrochloride 

>  <CAS> (165)
155148-31-5

>  <URL> (165)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
LY364947.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (166)
2006

>  <Formula> (166)
C17H12N4

>  <MolWeight> (166)
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S2805

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LY364947

>  <Synonyms> (166)
N/A

>  <Target> (166)
TGF-beta/Smad

>  <Form> (166)
Free Base

>  <CAS> (166)
396129-53-6

>  <URL> (166)
http://www.selleckchem.com/products/ly364947.html

$$$$
TG 100713.cdx
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>  <Mol_ID> (167)
2013

>  <Formula> (167)
C12H10N6O

>  <MolWeight> (167)
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TG 100713

>  <Synonyms> (167)
N/A

>  <Target> (167)
PI3K

>  <Form> (167)
Free Base

>  <CAS> (167)
925705-73-3

>  <URL> (167)
http://www.selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (168)
2016

>  <Formula> (168)
C18H17ClN2O3S

>  <MolWeight> (168)
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>  <Cat> (168)
S7096

>  <Name> (168)
KY02111

>  <Synonyms> (168)
N/A

>  <Target> (168)
Wnt/beta-catenin

>  <Form> (168)
Free Base

>  <CAS> (168)
1118807-13-8

>  <URL> (168)
https://www.selleckchem.com/products/ky02111.html

$$$$
EPZ004777.cdx
csChFnd80/07292014412D

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Histone Methyltransferase

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Free Base

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1338466-77-5

>  <URL> (169)
https://www.selleckchem.com/products/epz004777.html

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PP1

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N/A

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Src

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Free Base

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172889-26-8

>  <URL> (170)
http://www.selleckchem.com/products/pp1.html

$$$$
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N/A

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Smoothened

>  <Form> (171)
Free Base

>  <CAS> (171)
304909-07-7

>  <URL> (171)
http://www.selleckchem.com/products/sant-1.html

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csChFnd80/07292014412D

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>  <URL> (172)
http://www.selleckchem.com/products/rki-1447.html

$$$$
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M  END
>  <Mol_ID> (174)
2107

>  <Formula> (174)
C6H6N2O2

>  <MolWeight> (174)
138.12404

>  <Cat> (174)
S4785

>  <Name> (174)
Nicotinamide N-oxide

>  <Synonyms> (174)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (174)
Others

>  <Form> (174)
free base

>  <CAS> (174)
1986-81-8

>  <URL> (174)
http://www.selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (175)
2128

>  <Formula> (175)
C15H12O2

>  <MolWeight> (175)
224.25458

>  <Cat> (175)
S4763

>  <Name> (175)
4-Hydroxychalcone

>  <Synonyms> (175)
P-Cinnamoylphenol

>  <Target> (175)
Others

>  <Form> (175)
free base

>  <CAS> (175)
20426-12-4

>  <URL> (175)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (176)
2136

>  <Formula> (176)
C76H52O46

>  <MolWeight> (176)
1701.19848

>  <Cat> (176)
S3951

>  <Name> (176)
Tannic acid

>  <Synonyms> (176)
Gallotannic acid

>  <Target> (176)
CXCR4 

>  <Form> (176)
free base

>  <CAS> (176)
1401-55-4

>  <URL> (176)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S4990 TBHQ.cdx
csChFnd80/07292014412D

 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
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    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> (177)
2181

>  <Formula> (177)
C10H14O2

>  <MolWeight> (177)
166.21696

>  <Cat> (177)
S4990

>  <Name> (177)
TBHQ

>  <Synonyms> (177)
Tert-butylhydroquinone

>  <Target> (177)
Nrf2

>  <Form> (177)
free base

>  <CAS> (177)
1948-33-0

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

$$$$
S4953 Usnic acid.cdx
csChFnd80/07292014412D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
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 10 16  1  0  0  0  0
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 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (178)
2213

>  <Formula> (178)
C18H16O7

>  <MolWeight> (178)
344.31544

>  <Cat> (178)
S4953

>  <Name> (178)
Usnic acid

>  <Synonyms> (178)
Usniacin

>  <Target> (178)
Others

>  <Form> (178)
free base

>  <CAS> (178)
125-46-2

>  <URL> (178)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/07292014412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.6046    2.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (179)
2231

>  <Formula> (179)
C10H13N5O

>  <MolWeight> (179)
219.24312

>  <Cat> (179)
S4884

>  <Name> (179)
Trans-Zeatin

>  <Synonyms> (179)
(E)-Zeatin

>  <Target> (179)
Others

>  <CAS> (179)
1637-39-4

>  <URL> (179)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/07292014412D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (180)
2263

>  <Formula> (180)
C15H12O2

>  <MolWeight> (180)
224.25458

>  <Cat> (180)
S4937

>  <Name> (180)
4'-Hydroxychalcone

>  <Synonyms> (180)
P-Cinnamoylphenol

>  <Target> (180)
Others

>  <Form> (180)
free base

>  <CAS> (180)
2657-25-2

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

$$$$
Sodium valproate.cdx
csChFnd80/07292014412D

 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> (181)
2268

>  <Formula> (181)
C8H15NaO2

>  <MolWeight> (181)
166.19327

>  <Cat> (181)
S1168

>  <Name> (181)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (181)
N/A 

>  <Target> (181)
GABA Receptor, HDAC

>  <CAS> (181)
1069-66-5, 99-66-1 (FREE BASE)

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

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/07292014412D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0285    9.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6762    9.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9525    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   10.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2000   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    7.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    9.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0953   13.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6287    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4000   14.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   13.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    7.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0476    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3620    4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   15.7428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (182)
2271

>  <Formula> (182)
C47H80O18

>  <MolWeight> (182)
933.1273

>  <Cat> (182)
S3785

>  <Name> (182)
Notoginsenoside R1

>  <Synonyms> (182)
Sanchinoside R1

>  <Target> (182)
Others

>  <Form> (182)
free base

>  <CAS> (182)
80418-24-2

>  <URL> (182)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
Isotretinoin.cdx
csChFnd80/07292014412D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (183)
2281

>  <Formula> (183)
C20H28O2

>  <MolWeight> (183)
300.43512

>  <Cat> (183)
S1379

>  <Name> (183)
Isotretinoin 

>  <Synonyms> (183)
13-cis retinoic acid

>  <Target> (183)
hydroxylase

>  <Form> (183)
free base

>  <CAS> (183)
4759-48-2

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

$$$$
S3810 Scutellarin.cdx
csChFnd80/07292014412D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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  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
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  9 13  1  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
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 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (184)
2289

>  <Formula> (184)
C21H18O12

>  <MolWeight> (184)
462.36042

>  <Cat> (184)
S3810

>  <Name> (184)
Scutellarin

>  <Synonyms> (184)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (184)
Others

>  <Form> (184)
free base

>  <CAS> (184)
27740-01-8

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

$$$$
untitled.cdx
csChFnd80/07292014412D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
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  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (185)
2297

>  <Formula> (185)
C21H46NO4P

>  <MolWeight> (185)
407.568001

>  <Cat> (185)
S3056

>  <Name> (185)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (185)
N/A

>  <Target> (185)
Akt

>  <Form> (185)
Free Base

>  <CAS> (185)
58066-85-6

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

$$$$
NU7026.cdx
csChFnd80/07292014412D

 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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C26H21N3O3

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IWR-1-endo

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IWR-1

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Wnt/beta-catenin

>  <Form> (190)
Free Base

>  <CAS> (190)
1127442-82-3

>  <URL> (190)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
STATTIC.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (191)
2355

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C8H5NO4S

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S7024

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Stattic

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N/A

>  <Target> (191)
STAT

>  <Form> (191)
Free Base

>  <CAS> (191)
19983-44-9

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

$$$$
Butein.cdx
csChFnd80/07292014412D

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2361

>  <Formula> (192)
C15H12O5

>  <MolWeight> (192)
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>  <Cat> (192)
S8036

>  <Name> (192)
Butein

>  <Synonyms> (192)
N/A

>  <Target> (192)
EGFR

>  <Form> (192)
Free Base

>  <CAS> (192)
487-52-5

>  <URL> (192)
https://www.selleckchem.com/products/butein.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (193)
2369

>  <Formula> (193)
C18H16N2O2

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292.33184

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S7099

>  <Name> (193)
(-)-Blebbistatin

>  <Synonyms> (193)
N/A

>  <Target> (193)
ATPase

>  <Form> (193)
Free Base

>  <CAS> (193)
856925-71-8

>  <URL> (193)
https://www.selleckchem.com/products/blebbistatin.html

$$$$
untitled.cdx
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>  <Mol_ID> (194)
2376

>  <Formula> (194)
C21H16N6O2S2

>  <MolWeight> (194)
448.52074

>  <Cat> (194)
S1118

>  <Name> (194)
XL147 analogue

>  <Synonyms> (194)
SAR245408

>  <Target> (194)
PI3K 

>  <Form> (194)
Free Base

>  <CAS> (194)
956958-53-5

>  <URL> (194)
http://www.selleckchem.com/products/XL147.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/07292014412D

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  9  5  2  0  0  0  0
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 11 12  2  0  0  0  0
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 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (195)
2380

>  <Formula> (195)
C16H15BrClN5O4S

>  <MolWeight> (195)
488.7434

>  <Cat> (195)
S1205

>  <Name> (195)
PIK-75 

>  <Synonyms> (195)
N/A

>  <Target> (195)
PI3K, DNA-PK

>  <Form> (195)
Hydrochloride

>  <CAS> (195)
372196-77-5

>  <URL> (195)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Ellagic acid.cdx
csChFnd80/07292014412D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 13  6  2  0  0  0  0
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  3 19  2  0  0  0  0
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M  END
>  <Mol_ID> (196)
2392

>  <Formula> (196)
C14H6O8

>  <MolWeight> (196)
302.19264

>  <Cat> (196)
S1327

>  <Name> (196)
Ellagic acid

>  <Synonyms> (196)
N/A

>  <Target> (196)
Topoisomerases

>  <Form> (196)
Free Base

>  <CAS> (196)
476-66-4

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

$$$$
Ketoconazole.cdx
csChFnd80/07292014412D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    4.9382    9.6707    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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 28 24  1  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (197)
2396

>  <Formula> (197)
C26H28Cl2N4O4

>  <MolWeight> (197)
531.43092

>  <Cat> (197)
S1353

>  <Name> (197)
Ketoconazole

>  <Synonyms> (197)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (197)
P450

>  <Form> (197)
Free Base

>  <CAS> (197)
65277-42-1

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

$$$$
bms-707035.cdx
csChFnd80/07292014412D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (198)
2397

>  <Formula> (198)
C18H11N3O2S

>  <MolWeight> (198)
333.36384

>  <Cat> (198)
S1360

>  <Name> (198)
GSK1059615

>  <Synonyms> (198)
N/A

>  <Target> (198)
PI3K, mTOR

>  <Form> (198)
Free Base

>  <CAS> (198)
958852-01-2

>  <URL> (198)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/07292014412D

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 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (199)
2401

>  <Formula> (199)
C20H32O5

>  <MolWeight> (199)
352.46508

>  <Cat> (199)
S3003

>  <Name> (199)
Dinoprostone

>  <Form> (199)
free base

>  <CAS> (199)
363-24-6

$$$$
LY2228820.cdx
csChFnd80/07292014412D

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    5.8667    6.5774    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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  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 21 10  1  0  0  0  0
 14 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (200)
2405

>  <Formula> (200)
C26H37FN6O6S2

>  <MolWeight> (200)
612.7369832

>  <Cat> (200)
S1494

>  <Name> (200)
LY2228820

>  <Synonyms> (200)
N/A

>  <Target> (200)
p38 MAPK

>  <Form> (200)
Dimesylate

>  <CAS> (200)
862507-23-1

>  <URL> (200)
http://www.selleckchem.com/products/LY2228820.html

$$$$
Sodium butyrate.cdx
csChFnd80/07292014412D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (201)
2426

>  <Formula> (201)
C4H7NaO2

>  <MolWeight> (201)
110.08695

>  <Cat> (201)
S1999

>  <Name> (201)
Sodium butyrate

>  <Synonyms> (201)
Butyric acid sodium salt

>  <Target> (201)
HDAC

>  <Form> (201)
Sodium Salt

>  <CAS> (201)
156-54-7

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

$$$$
Itraconazole.cdx
csChFnd80/07292014412D

 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
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   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  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
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 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> (202)
2438

>  <Formula> (202)
C35H38Cl2N8O4

>  <MolWeight> (202)
705.63342

>  <Cat> (202)
S2476

>  <Name> (202)
Itraconazole (Sporanox)

>  <Synonyms> (202)
Sporanox

>  <Target> (202)
P450 (e.g. CYP17)

>  <Form> (202)
Free Base

>  <CAS> (202)
84625-61-6

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

$$$$
PK-1587.cdx
csChFnd80/07292014412D

 45 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (203)
2451

>  <Formula> (203)
C32H41N9O4

>  <MolWeight> (203)
615.72584

>  <Cat> (203)
S2628

>  <Name> (203)
PF-05212384 (PKI-587)

>  <Synonyms> (203)
N/A 

>  <Target> (203)
mTOR, PI3K

>  <Form> (203)
Free Base

>  <CAS> (203)
1197160-78-3

>  <URL> (203)
http://www.selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/07292014412D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    2.1544    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5447    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (204)
2452

>  <Formula> (204)
C26H24F4N6O

>  <MolWeight> (204)
512.5019728

>  <Cat> (204)
S2157

>  <Name> (204)
Taladegib (LY2940680)

>  <Synonyms> (204)
N/A

>  <Target> (204)
Hedgehog, Smoothened

>  <Form> (204)
Free Base

>  <CAS> (204)
1258861-20-9

>  <URL> (204)
http://www.selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/07292014412D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    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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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (205)
2455

>  <Formula> (205)
C25H19NO3S

>  <MolWeight> (205)
413.48826

>  <Cat> (205)
S2638

>  <Name> (205)
NU7441(KU-57788)

>  <Synonyms> (205)
N/A 

>  <Target> (205)
DNA-PK, PI3K

>  <Form> (205)
Free Base

>  <CAS> (205)
503468-95-9 

>  <URL> (205)
http://www.selleckchem.com/products/nu7441.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/07292014412D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (206)
2462

>  <Formula> (206)
C19H23Cl2N5O

>  <MolWeight> (206)
408.32482

>  <Cat> (206)
S2582

>  <Name> (206)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (206)
N/A 

>  <Target> (206)
5-HT Receptor

>  <Form> (206)
Hydrochloride

>  <CAS> (206)
25332-39-2 

>  <URL> (206)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/07292014412D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (207)
2463

>  <Formula> (207)
C23H14Na2O11

>  <MolWeight> (207)
512.3302

>  <Cat> (207)
S1911

>  <Name> (207)
Disodium Cromoglycate

>  <Synonyms> (207)
Gynazole

>  <Target> (207)
Calcium Channel

>  <Form> (207)
Disodium Salt

>  <CAS> (207)
15826-37-6

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

$$$$
Wnt-C59 (C59).cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (208)
2476

>  <Formula> (208)
C25H21N3O

>  <MolWeight> (208)
379.45374

>  <Cat> (208)
S7037

>  <Name> (208)
Wnt-C59 (C59)

>  <Synonyms> (208)
N/A

>  <Target> (208)
Wnt/beta-catenin

>  <Form> (208)
Free Base

>  <CAS> (208)
1243243-89-1

>  <URL> (208)
http://www.selleckchem.com/products/wnt-c59-c59.html

$$$$
Nefopam HCl.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (209)
2479

>  <Formula> (209)
C17H20ClNO

>  <MolWeight> (209)
289.7998

>  <Cat> (209)
S4180

>  <Name> (209)
Nefopam HCl

>  <Synonyms> (209)
N/A

>  <Target> (209)
Others

>  <Form> (209)
Hydrochloride

>  <CAS> (209)
23327-57-3

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

$$$$
PF-4989216.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (210)
2509

>  <Formula> (210)
C18H13FN6OS

>  <MolWeight> (210)
380.3988232

>  <Cat> (210)
S7675

>  <Name> (210)
PF-4989216

>  <Synonyms> (210)
N/A

>  <Target> (210)
PI3K

>  <Form> (210)
Free Base

>  <CAS> (210)
1276553-09-3

>  <URL> (210)
http://www.selleckchem.com/products/pf-4989216.html

$$$$
AZD8186.cdx
csChFnd80/07292014412D

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 13 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 12  1  0  0  0  0
M  END
>  <Mol_ID> (211)
2510

>  <Formula> (211)
C24H25F2N3O4

>  <MolWeight> (211)
457.4698064

>  <Cat> (211)
S7694

>  <Name> (211)
AZD8186

>  <Synonyms> (211)
N/A

>  <Target> (211)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (211)
Free Base

>  <CAS> (211)
1627494-13-6

>  <URL> (211)
http://www.selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/07292014412D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.3931    8.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3931    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    6.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    8.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    9.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    6.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6340    8.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804   10.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8070   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5454    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.5604    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.9899    3.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1411    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    4.6640    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
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  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
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 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 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
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 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (212)
2511

>  <Formula> (212)
C18H23N5NaO8P

>  <MolWeight> (212)
491.367451

>  <Cat> (212)
S7858

>  <Name> (212)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (212)
dbcAMP

>  <Target> (212)
PKA

>  <Form> (212)
sodium salt

>  <CAS> (212)
16980-89-5

>  <URL> (212)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/07292014412D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7109    6.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    7.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    7.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    8.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    1.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9538    2.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    2.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.7734    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.3138    1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    5.9717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
  8 24  1  0  0  0  0
 21 22  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (213)
2515

>  <Formula> (213)
C10H10BrN5NaO6P

>  <MolWeight> (213)
430.083831

>  <Cat> (213)
S7857

>  <Name> (213)
8-Bromo-cAMP

>  <Synonyms> (213)
N/A

>  <Target> (213)
PKA

>  <Form> (213)
sodium salt

>  <CAS> (213)
76939-46-3

>  <URL> (213)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/07292014412D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1028    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    8.2388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9092    9.5828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 15 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 15  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  CFW  36 BOND_GSTEREO 5
M  END
>  <Mol_ID> (214)
2518

>  <Formula> (214)
C28H29Cl2N3OS

>  <MolWeight> (214)
526.52036

>  <Cat> (214)
S7779

>  <Name> (214)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (214)
N/A

>  <Target> (214)
Hedgehog/Smoothened

>  <Form> (214)
Hydrochloride

>  <CAS> (214)
912545-86-9

>  <URL> (214)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
FLLL32.cdx
csChFnd80/07292014412D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (215)
2524

>  <Formula> (215)
C28H32O6

>  <MolWeight> (215)
464.55008

>  <Cat> (215)
S7259

>  <Name> (215)
FLLL32

>  <Synonyms> (215)
N/A

>  <Target> (215)
JAK

>  <Form> (215)
Free Base

>  <CAS> (215)
1226895-15-3

>  <URL> (215)
http://www.selleckchem.com/products/flll32.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (216)
2527

>  <Formula> (216)
C26H44NNaO6S

>  <MolWeight> (216)
521.68543

>  <Cat> (216)
S7896

>  <Name> (216)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (216)
N/A

>  <Target> (216)
Antifection

>  <Form> (216)
sodium salt

>  <CAS> (216)
35807-85-3

>  <URL> (216)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (217)
2528

>  <Formula> (217)
C24H28N8O2

>  <MolWeight> (217)
460.53152

>  <Cat> (217)
S7103

>  <Name> (217)
GDC-0032

>  <Synonyms> (217)
RG7604

>  <Target> (217)
PI3K

>  <Form> (217)
Free Base

>  <CAS> (217)
1282512-48-4

>  <URL> (217)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (218)
2531

>  <Formula> (218)
C11H10N2O2S

>  <MolWeight> (218)
234.2743

>  <Cat> (218)
S7914

>  <Name> (218)
Isoxazole 9 (ISX-9)

>  <Synonyms> (218)
N/A

>  <Target> (218)
Others

>  <Form> (218)
Free Base

>  <CAS> (218)
832115-62-5

>  <URL> (218)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
PF-03084014.cdx
csChFnd80/07292014412D

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1290543-63-3

>  <URL> (219)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

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N/A

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VEGFR

>  <Form> (220)
Free Base

>  <CAS> (220)
215543-92-3

>  <URL> (220)
http://www.selleckchem.com/products/su5402.html

$$$$
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P7C3

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N/A

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NAMPT

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Free Base

>  <CAS> (221)
301353-96-8

>  <URL> (221)
http://www.selleckchem.com/products/p7c3.html

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N/A

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Akt

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Free Base

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1616632-77-9

>  <URL> (222)
http://www.selleck.cn/products/tic-10.html

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>  <CAS> (223)
667463-85-6

>  <URL> (223)
http://www.selleck.cn/products/bio-acetoxime.html

$$$$
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 11  2  1  0  0  0  0
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M  END
>  <Mol_ID> (224)
2555

>  <Formula> (224)
C21H16FN7

>  <MolWeight> (224)
385.3970432

>  <Cat> (224)
S7813

>  <Name> (224)
AMG319

>  <Synonyms> (224)
N/A

>  <Target> (224)
PI3K

>  <Form> (224)
Free Base

>  <CAS> (224)
1608125-21-8

>  <URL> (224)
http://www.selleckchem.com/products/amg319.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/07292014412D

 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
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (225)
2567

>  <Formula> (225)
C8H16O2

>  <MolWeight> (225)
144.21144

>  <Cat> (225)
S3944

>  <Name> (225)
Valproic acid

>  <Synonyms> (225)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (225)
HDAC1

>  <Form> (225)
free base

>  <CAS> (225)
99-66-1

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

$$$$
S3788 Carvacrol.cdx
csChFnd80/07292014412D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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M  END
>  <Mol_ID> (226)
2582

>  <Formula> (226)
C10H14O

>  <MolWeight> (226)
150.21756

>  <Cat> (226)
S3788

>  <Name> (226)
Carvacrol

>  <Synonyms> (226)
cymophenol

>  <Target> (226)
Others

>  <Form> (226)
free base

>  <CAS> (226)
499-75-2

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

$$$$
Minocycline hydrochloride.cdx
csChFnd80/07292014412D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (227)
2605

>  <Formula> (227)
C23H28ClN3O7

>  <MolWeight> (227)
493.93732

>  <Cat> (227)
S4226

>  <Name> (227)
Minocycline HCl

>  <Synonyms> (227)
N/A

>  <Target> (227)
Antifectio

>  <Form> (227)
Hydrochloride

>  <CAS> (227)
13614-98-7

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

$$$$
AZD1080.cdx
csChFnd80/07292014412D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (228)
2607

>  <Formula> (228)
C19H18N4O2

>  <MolWeight> (228)
334.37182

>  <Cat> (228)
S7145

>  <Name> (228)
AZD1080

>  <Synonyms> (228)
N/A

>  <Target> (228)
GSK-3

>  <Form> (228)
Free Base

>  <CAS> (228)
612487-72-6

>  <URL> (228)
http://www.selleckchem.com/products/azd1080.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/07292014412D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (229)
2614

>  <Formula> (229)
C15H11ClN2OS

>  <MolWeight> (229)
302.77864

>  <Cat> (229)
S7176

>  <Name> (229)
SKI II

>  <Synonyms> (229)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (229)
S1P Receptor

>  <Form> (229)
Free Base

>  <CAS> (229)
312636-16-1

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

$$$$
purmorphamine.cdx
csChFnd80/07292014412D

 39 45  0  0  0  0  0  0  0  0999 V2000
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   12.1624    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11  8  1  0  0  0  0
 18 10  1  0  0  0  0
 13 11  1  0  0  0  0
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 24 12  1  0  0  0  0
 25 12  1  0  0  0  0
 15 13  2  0  0  0  0
 26 13  1  0  0  0  0
 14 20  1  0  0  0  0
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 21 15  1  0  0  0  0
 28 15  1  0  0  0  0
 32 16  1  0  0  0  0
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 22 18  2  0  0  0  0
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 34 21  1  0  0  0  0
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 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 27 26  2  0  0  0  0
 31 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36 32  1  0  0  0  0
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 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
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M  END
>  <Mol_ID> (230)
2617

>  <Formula> (230)
C31H32N6O2

>  <MolWeight> (230)
520.62478

>  <Cat> (230)
S3042

>  <Name> (230)
Purmorphamine

>  <Synonyms> (230)
N/A

>  <Target> (230)
Hedgehog/Smoothened

>  <Form> (230)
Free Base

>  <CAS> (230)
483367-10-8

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

$$$$
brefeldin A.cdx
csChFnd80/07292014412D

 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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  1  2  1  0  0  0  0
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 13  8  2  0  0  0  0
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 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (231)
2619

>  <Formula> (231)
C16H24O4

>  <MolWeight> (231)
280.35936

>  <Cat> (231)
S7046

>  <Name> (231)
Brefeldin A 

>  <Synonyms> (231)
BFA

>  <Target> (231)
ATPase

>  <Form> (231)
Free Base

>  <CAS> (231)
20350-15-6

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

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/07292014412D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (232)
2625

>  <Formula> (232)
C16H10BrN3O2

>  <MolWeight> (232)
356.1735

>  <Cat> (232)
S7198

>  <Name> (232)
BIO

>  <Synonyms> (232)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (232)
GSK-3

>  <Form> (232)
Free Base

>  <CAS> (232)
667463-62-9

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

$$$$
OAC1.cdx
csChFnd80/07292014412D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (233)
2628

>  <Formula> (233)
C14H11N3O

>  <MolWeight> (233)
237.25664

>  <Cat> (233)
S7217

>  <Name> (233)
OAC1

>  <Synonyms> (233)
Oct4-activating Compound 1

>  <Target> (233)
Others

>  <Form> (233)
Free Base

>  <CAS> (233)
300586-90-7

>  <URL> (233)
http://www.selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/07292014412D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (234)
2629

>  <Formula> (234)
C17H13N5

>  <MolWeight> (234)
287.31862

>  <Cat> (234)
S7223

>  <Name> (234)
RepSox

>  <Synonyms> (234)
E-616452, SJN 2511

>  <Target> (234)
TGF-beta/Smad

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Free Base

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JAK

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HCl

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1021868-92-7

>  <URL> (236)
http://www.selleckchem.com/products/zm-39923-hcl.html

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91396-88-2

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Bisindolylmaleimide IX Mesylate

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PKC

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M  END
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2643

>  <Formula> (239)
C15H17FN6O2S

>  <MolWeight> (239)
364.3978832

>  <Cat> (239)
S7018

>  <Name> (239)
CZC24832

>  <Synonyms> (239)
N/A

>  <Target> (239)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (239)
Free Base

>  <CAS> (239)
1159824-67-5

>  <URL> (239)
http://www.selleckchem.com/products/czc24832.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/07292014412D

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>  <Mol_ID> (240)
2650

>  <Formula> (240)
C24H27Cl2N5O

>  <MolWeight> (240)
472.41008

>  <Cat> (240)
S7306

>  <Name> (240)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (240)
BML-275,Compound C

>  <Target> (240)
AMPK

>  <Form> (240)
Dihydrochloride

>  <CAS> (240)
1219168-18-9

>  <URL> (240)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
pimozide.cdx
csChFnd80/07292014412D

 34 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (241)
2696

>  <Formula> (241)
C28H29F2N3O

>  <MolWeight> (241)
461.5461664

>  <Cat> (241)
S4358

>  <Name> (241)
pimozide

>  <Synonyms> (241)
N/A

>  <Target> (241)
Others

>  <Form> (241)
Free Base

>  <CAS> (241)
2062-78-4

>  <URL> (241)
http://www.selleckchem.com/products/pimozide.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (242)
2705

>  <Formula> (242)
C21H27ClN2S2

>  <MolWeight> (242)
407.03548

>  <Cat> (242)
S5563

>  <Name> (242)
Thioridazine hydrochloride

>  <Synonyms> (242)
Aldazine, Mellaril

>  <Target> (242)
Others

>  <Form> (242)
hydrochloride 

>  <CAS> (242)
130-61-0

>  <URL> (242)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
BMS-833923 (XL139).cdx
csChFnd80/07292014412D

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147591-46-6

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LGK-974

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N/A

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Wnt/beta-catenin

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Free Base

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1243244-14-5

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http://www.selleckchem.com/products/lgk-974.html

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IWP L6

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Porcn Inhibitor III

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Wnt/beta-catenin

>  <Form> (249)
Free Base

>  <CAS> (249)
1427782-89-5

>  <URL> (249)
http://www.selleckchem.com/products/iwp-l6.html

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487021-52-3

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1431985-92-0

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http://www.selleckchem.com/products/k02288.html

$$$$
FLI-06.cdx
csChFnd80/07292014412D

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FLI-06

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N/A

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Gamma-secretase

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Free Base

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313967-18-9

>  <URL> (252)
http://www.selleckchem.com/products/fli-06.html

$$$$
LDN193189 HCl.cdx
csChFnd80/07292014412D

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2773

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C25H23ClN6

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LDN193189 HCl

>  <Synonyms> (253)
N/A

>  <Target> (253)
TGF-beta/Smad

>  <Form> (253)
Hydrochloride

>  <CAS> (253)
1062368-62-0

>  <URL> (253)
http://www.selleckchem.com/products/ldn-193189-HCl.html

$$$$
1-Azakenpaullone.cdx
csChFnd80/07292014412D

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2776

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C15H10BrN3O

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328.1634

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S7193

>  <Name> (254)
1-Azakenpaullone

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N/A

>  <Target> (254)
GSK-3

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Free Base

>  <CAS> (254)
676596-65-9

>  <URL> (254)
http://www.selleckchem.com/products/1-azakenpaullone.html

$$$$
ML347.cdx
csChFnd80/07292014412D

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C22H16N4O

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352.38864

>  <Cat> (255)
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ML347

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N/A

>  <Target> (255)
TGF-beta/Smad

>  <Form> (255)
Free Base

>  <CAS> (255)
1062368-49-3

>  <URL> (255)
http://www.selleckchem.com/products/ml347.html

$$$$
DMH1.cdx
csChFnd80/07292014412D

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838818-26-1

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http://www.selleckchem.com/products/wiki4.html

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1364488-67-4

>  <URL> (261)
http://www.selleckchem.com/products/yh239-ee.html

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http://www.selleckchem.com/products/xmd8-92.html

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686770-61-6

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136194-77-9

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837422-57-8

>  <URL> (269)
http://www.selleckchem.com/products/wh-4-023.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/07292014412D

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PTEN

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Free Base

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345630-40-2

>  <URL> (270)
http://www.selleckchem.com/products/sf1670.html

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IM-12.cdx
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1129669-05-1

>  <URL> (271)
http://www.selleckchem.com/products/im-12.html

$$$$
filgotinib.cdx
csChFnd80/07292014412D

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JAK

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Free Base

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1206161-97-8

>  <URL> (272)
http://www.selleckchem.com/products/filgotinib.html

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1095173-27-5

>  <URL> (273)
http://www.selleckchem.com/products/glasdegib-pf-04449913.html

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1352608-82-2

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http://www.selleckchem.com/products/ew-7197.html

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TGF-beta/Smad

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Free Base

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4727-31-5

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

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PKC

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133052-90-1

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Piperlongumine

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PPLGM

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ROS,CRM

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Free Base

>  <CAS> (281)
20069-09-4

>  <URL> (281)
http://www.selleckchem.com/products/piperlongumine.html

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C17H16ClN3O

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Akt

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Free Base

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1056901-62-2

>  <URL> (282)
http://www.selleckchem.com/products/at13148.html

$$$$
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955977-50-1

>  <URL> (283)
http://www.selleckchem.com/products/pi-3065.html

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>  <CAS> (285)
627536-09-8

>  <URL> (285)
http://www.selleckchem.com/products/sd-208.html

$$$$
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3059

>  <Formula> (298)
C24H25N5O

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399.4882

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S7840

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Dorsomorphin (Compound C)

>  <Synonyms> (298)
Compound C, BML-275

>  <Target> (298)
AMPK

>  <Form> (298)
Free Base

>  <CAS> (298)
866405-64-3

>  <URL> (298)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$

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>  <Mol_ID> (299)
3066

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C26H28N4O3

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S7921

>  <Name> (299)
DEL-22379

>  <Synonyms> (299)
N/A

>  <Target> (299)
ERK

>  <Form> (299)
Free Base

>  <CAS> (299)
181223-80-3

>  <URL> (299)
http://www.selleckchem.com/products/del-22379.html

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>  <Mol_ID> (300)
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C14H8O4

>  <MolWeight> (300)
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Napabucasin

>  <Synonyms> (300)
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>  <Target> (300)
STAT

>  <Form> (300)
Free Base

>  <CAS> (300)
83280-65-3

>  <URL> (300)
http://www.selleckchem.com/products/napabucasin-bbi608.html

$$$$
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C23H25N3O3S

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GLUT1

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Free Base

>  <CAS> (301)
724741-75-7

>  <URL> (301)
http://www.selleckchem.com/products/stf-31.html

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JAK

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944118-01-8

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http://www.selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

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175135-47-4

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JAK

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944842-54-0

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http://www.selleckchem.com/products/decernotinib-vx-509.html

$$$$
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ERK

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Free Base

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896720-20-0

>  <URL> (308)
http://www.selleckchem.com/products/vx-11e.html

$$$$
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csChFnd80/07292014412D

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PI3K

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934493-76-2

>  <URL> (309)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
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PARP

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1419949-20-4

>  <URL> (310)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
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M  END
>  <Mol_ID> (311)
3110

>  <Formula> (311)
C15H23ClFN3O4S

>  <MolWeight> (311)
395.8772232

>  <Cat> (311)
S7995

>  <Name> (311)
Ripasudil (K-115)

>  <Synonyms> (311)
N/A

>  <Target> (311)
ROCK

>  <Form> (311)
Hydrochloride dihydrate

>  <CAS> (311)
887375-67-9

>  <URL> (311)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (312)
3121

>  <Formula> (312)
C26H24N6O2

>  <MolWeight> (312)
452.50776

>  <Cat> (312)
S7936

>  <Name> (312)
KD025 (SLx-2119)

>  <Synonyms> (312)
N/A

>  <Target> (312)
ROCK

>  <Form> (312)
Free Base

>  <CAS> (312)
911417-87-3

>  <URL> (312)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
STA-21.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (313)
3127

>  <Formula> (313)
C19H14O4

>  <MolWeight> (313)
306.31206

>  <Cat> (313)
S7951

>  <Name> (313)
STA-21

>  <Synonyms> (313)
N/A

>  <Target> (313)
STAT

>  <Form> (313)
Free Base

>  <CAS> (313)
111540-00-2

>  <URL> (313)
http://www.selleckchem.com/products/sta-21.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (314)
3139

>  <Formula> (314)
C19H19ClN4O3

>  <MolWeight> (314)
386.83216

>  <Cat> (314)
S8178

>  <Name> (314)
Wnt agonist 1

>  <Synonyms> (314)
N/A

>  <Target> (314)
Wnt/beta-catenin

>  <Form> (314)
Hydrochloride

>  <CAS> (314)
853220-52-7(free-base)

>  <URL> (314)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
Bay K 8644.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (315)
3143

>  <Formula> (315)
C16H15F3N2O4

>  <MolWeight> (315)
356.2965096

>  <Cat> (315)
S7924

>  <Name> (315)
Bay K 8644

>  <Synonyms> (315)
N/A

>  <Target> (315)
Calcium Channel

>  <Form> (315)
Free Base

>  <CAS> (315)
71145-03-4

>  <URL> (315)
http://www.selleckchem.com/products/bay-k-8644.html

$$$$
VPS34-IN1.cdx
csChFnd80/07292014412D

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1383716-33-3

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csChFnd80/07292014412D

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1645286-75-4

>  <URL> (317)
http://www.selleckchem.com/products/az6102.html

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Kenpaullone.cdx
csChFnd80/07292014412D

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Kenpaullone

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N/A

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CDK

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142273-20-9

>  <URL> (318)
http://www.selleckchem.com/products/kenpaullone.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/07292014412D

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1640292-55-2

>  <URL> (319)
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Halofuginone.cdx
csChFnd80/07292014412D

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55837-20-2

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1383716-40-2

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http://www.selleckchem.com/products/pik-iii.html

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307538-42-7

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http://www.selleckchem.com/products/smer28.html

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1550008-55-3

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http://www.selleckchem.com/products/ml264.html

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839707-37-8

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1393465-84-3

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186611-52-9

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http://www.selleckchem.com/products/ic261.html

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159182-43-1

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http://www.selleckchem.com/products/l755507.html

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>  <URL> (330)
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331001-62-8

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>  <Mol_ID> (333)
3257

>  <Formula> (333)
C28H29ClN4O3

>  <MolWeight> (333)
505.00786

>  <Cat> (333)
S7663

>  <Name> (333)
LY333531 HCl

>  <Synonyms> (333)
Ruboxistaurin

>  <Target> (333)
PKC

>  <Form> (333)
hydrochloride

>  <CAS> (333)
169939-93-9

>  <URL> (333)
http://www.selleckchem.com/products/ly333531.html

$$$$
SIS3.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (334)
3261

>  <Formula> (334)
C28H28ClN3O3

>  <MolWeight> (334)
489.99322

>  <Cat> (334)
S7959

>  <Name> (334)
SIS3 HCl

>  <Synonyms> (334)
N/A

>  <Target> (334)
TGF-beta/Smad

>  <Form> (334)
hydrochloride

>  <CAS> (334)
521984-48-5

>  <URL> (334)
http://www.selleckchem.com/products/sis3.html

$$$$
MK-4101.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (335)
3262

>  <Formula> (335)
C24H24F5N5O

>  <MolWeight> (335)
493.472276

>  <Cat> (335)
S8200

>  <Name> (335)
MK-4101

>  <Synonyms> (335)
N/A

>  <Target> (335)
Hedgehog/Smoothened

>  <Form> (335)
Free Base

>  <CAS> (335)
935273-79-3

>  <URL> (335)
http://www.selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (336)
3263

>  <Formula> (336)
C12H15N2O11V

>  <MolWeight> (336)
414.1958

>  <Cat> (336)
S8174

>  <Name> (336)
VO-Ohpic trihydrate

>  <Synonyms> (336)
N/A

>  <Target> (336)
Others

>  <Form> (336)
trihydrate

>  <CAS> (336)
476310-60-8

>  <URL> (336)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
ATI-2341.cdx
csChFnd80/07292014412D

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CXCR

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Free Base

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1337878-62-2

>  <URL> (337)
http://www.selleckchem.com/products/ati-2341.html

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KYA1797K

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Wnt/beta-catenin

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potassium salt

>  <CAS> (338)
1956356-56-1

>  <URL> (338)
http://www.selleckchem.com/products/kya1797k.html

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AZD8835.cdx
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C22H31N9O3

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AZD8835

>  <Synonyms> (339)
N/A

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PI3K

>  <Form> (339)
Free Base

>  <CAS> (339)
1620576-64-8

>  <URL> (339)
http://www.selleckchem.com/products/azd8835.html

$$$$
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JAK

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1271022-90-2

>  <URL> (340)
http://www.selleckchem.com/products/bms-911543.html

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>  <Mol_ID> (341)
3287

>  <Formula> (341)
C23H22O6

>  <MolWeight> (341)
394.41718

>  <Cat> (341)
S8132

>  <Name> (341)
Deguelin

>  <Synonyms> (341)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (341)
Akt

>  <Form> (341)
Free Base

>  <CAS> (341)
522-17-8

>  <URL> (341)
http://www.selleckchem.com/products/deguelin.html

$$$$
Alantolactone.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (342)
3300

>  <Formula> (342)
C15H20O2

>  <MolWeight> (342)
232.3181

>  <Cat> (342)
S8318

>  <Name> (342)
Alantolactone

>  <Synonyms> (342)
helenin, helenine, Eupatal

>  <Target> (342)
Others

>  <Form> (342)
Free Base

>  <CAS> (342)
546-43-0

>  <URL> (342)
http://www.selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (343)
3302

>  <Formula> (343)
C14H14N4O3

>  <MolWeight> (343)
286.28596

>  <Cat> (343)
S8320

>  <Name> (343)
SKL2001

>  <Synonyms> (343)
N/A

>  <Target> (343)
Wnt/beta-catenin

>  <Form> (343)
Free Base

>  <CAS> (343)
909089-13-0

>  <URL> (343)
http://www.selleckchem.com/products/skl2001.html

$$$$
GSK269962.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (344)
3312

>  <Formula> (344)
C29H31ClN8O5

>  <MolWeight> (344)
607.06004

>  <Cat> (344)
S7687

>  <Name> (344)
GSK269962 HCl

>  <Synonyms> (344)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (344)
ROCK

>  <Form> (344)
hydrochloride

>  <CAS> (344)
850664-21-0(free base)

>  <URL> (344)
http://www.selleckchem.com/products/gsk269962.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (345)
3320

>  <Formula> (345)
C17H9Cl2N3O2

>  <MolWeight> (345)
358.17826

>  <Cat> (345)
S8249

>  <Name> (345)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (345)
Hedgehog Pathway Inhibitor 4

>  <Target> (345)
Hedgehog/Smoothened

>  <Form> (345)
Free Base

>  <CAS> (345)
302803-72-1

>  <URL> (345)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
GDC-0084.cdx
csChFnd80/07292014412D

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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (346)
3324

>  <Formula> (346)
C18H22N8O2

>  <MolWeight> (346)
382.41968

>  <Cat> (346)
S8163

>  <Name> (346)
GDC-0084

>  <Synonyms> (346)
N/A

>  <Target> (346)
PI3K

>  <Form> (346)
Free Base

>  <CAS> (346)
1382979-44-3

>  <URL> (346)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
XMU-MP-1.cdx
csChFnd80/07292014412D

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  4  7  1  0  0  0  0
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 11  5  1  0  0  0  0
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 10 14  2  0  0  0  0
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M  END
>  <Mol_ID> (347)
3338

>  <Formula> (347)
C17H16N6O3S2

>  <MolWeight> (347)
416.47734

>  <Cat> (347)
S8334

>  <Name> (347)
XMU-MP-1

>  <Synonyms> (347)
N/A

>  <Target> (347)
Hippo pathway

>  <Form> (347)
Free Base

>  <URL> (347)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (348)
3339

>  <Formula> (348)
C16H18Cl2N4O

>  <MolWeight> (348)
353.24632

>  <Cat> (348)
S7935

>  <Name> (348)
Y-39983 HCl

>  <Synonyms> (348)
Y-33075 HCl

>  <Target> (348)
ROCK

>  <Form> (348)
dihydrochloride

>  <CAS> (348)
173897-44-4

>  <URL> (348)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/07292014412D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (349)
3343

>  <Formula> (349)
C21H20N2O3S

>  <MolWeight> (349)
380.4601

>  <Cat> (349)
S8448

>  <Name> (349)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (349)
N/A

>  <Target> (349)
ROCK

>  <Form> (349)
Free Base

>  <CAS> (349)
557782-81-7

>  <URL> (349)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
GSK2269557.cdx
csChFnd80/07292014412D

 33 38  0  0  0  0  0  0  0  0999 V2000
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Nemiralisib

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PI3K

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Free Base

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1254036-71-9

>  <URL> (350)
http://www.selleckchem.com/products/gsk2269557.html

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Gamma-secretase

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Free Base

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1421438-81-4

>  <URL> (351)
http://www.selleckchem.com/products/ly3039478.html

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VPS34 inhibitor 1.cdx
csChFnd80/07292014412D

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VPS34 inhibitor 1 (Compound 19, PIK-III anal

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N/A

>  <Target> (352)
PI3K

>  <Form> (352)
Free Base

>  <CAS> (352)
1383716-46-8

>  <URL> (352)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

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BP-1-102

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STAT

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113906-27-7

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http://www.selleckchem.com/products/pnu-74654.html

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STAT

>  <Form> (355)
Free Base

>  <CAS> (355)
1456632-41-9

>  <URL> (355)
http://www.selleckchem.com/products/sh5-07.html

$$$$
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C24H44Br6N6

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AMD3465 hexahydrobromide

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N/A

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CXCR

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HBr

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185991-07-5, 185991-24-6 (free base)

>  <URL> (356)
http://www.selleckchem.com/products/amd3465.html

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Wnt/beta-catenin

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Free Base

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125314-13-8

>  <URL> (357)
http://www.selleckchem.com/products/cp21r7-cp21.html

$$$$
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M  END
>  <Mol_ID> (358)
3392

>  <Formula> (358)
C15H18O2

>  <MolWeight> (358)
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>  <Cat> (358)
S8291

>  <Name> (358)
Atractylenolide I

>  <Synonyms> (358)
N/A

>  <Target> (358)
Immunology & Inflammation related

>  <Form> (358)
Free Base

>  <CAS> (358)
73069-13-3
73069-13-3

>  <URL> (358)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/07292014412D

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A   23
xH2O
M  END
>  <Mol_ID> (359)
3395

>  <Formula> (359)
C14H18ClN3O3RS

>  <MolWeight> (359)
343.82902

>  <Cat> (359)
S8208

>  <Name> (359)
Hydroxyfasudil (HA-1100)HCl

>  <Synonyms> (359)
N/A

>  <Target> (359)
ROCK

>  <Form> (359)
hydrochloride

>  <CAS> (359)
155558-32-0 (HCl salt)

>  <URL> (359)
http://www.selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$
TGR-1202.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (360)
3400

>  <Formula> (360)
C31H24F3N5O3

>  <MolWeight> (360)
571.5491696

>  <Cat> (360)
S8194

>  <Name> (360)
TGR-1202

>  <Synonyms> (360)
Rp-5264

>  <Target> (360)
PI3K

>  <Form> (360)
Free Base

>  <CAS> (360)
1532533-67-7

>  <URL> (360)
http://www.selleckchem.com/products/tgr-1202.html

$$$$
LF3.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (361)
3409

>  <Formula> (361)
C20H24N4O2S2

>  <MolWeight> (361)
416.56016

>  <Cat> (361)
S8474

>  <Name> (361)
LF3

>  <Synonyms> (361)
N/A

>  <Target> (361)
Wnt/beta-catenin

>  <Form> (361)
Free Base

>  <CAS> (361)
664969-54-4

>  <URL> (361)
http://www.selleckchem.com/products/lf3.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/07292014412D

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C24H27NO5S

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Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (362)
PPAR

>  <Form> (362)
Free Base

>  <CAS> (362)
97322-87-7

>  <URL> (362)
http://www.selleckchem.com/products/troglitazone-cs-045.html

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C19H16FN5O2

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>  <Name> (363)
GSK180736A

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N/A

>  <Target> (363)
ROCK

>  <Form> (363)
Free Base

>  <CAS> (363)
817194-38-0

>  <URL> (363)
http://www.selleckchem.com/products/gsk180736a.html

$$$$
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BIX 01294

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N/A

>  <Target> (364)
Histone Methyltransferase

>  <Form> (364)
trihydrochloride

>  <CAS> (364)
1392399-03-9

>  <URL> (364)
http://www.selleckchem.com/products/bix-01294.html

$$$$
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N/A

>  <Target> (365)
PI3K¦Á,PI3K¦Ä,PI3K¦Ã,PI3K¦Â

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free base

>  <CAS> (365)
1282514-88-8

>  <URL> (365)
http://www.selleckchem.com/products/gdc-0326.html#s_ref

$$$$
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Nanog

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free base

>  <CAS> (366)
1129403-56-0

>  <URL> (366)
http://www.selleckchem.com/products/amcasertib-bbi503.html

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N/A

>  <Target> (367)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

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free base

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1174428-47-7

>  <URL> (367)
http://www.selleckchem.com/products/sf2523.html

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IPI-549

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N/A

>  <Target> (368)
PI3K¦Ã

>  <CAS> (368)
1693758-51-8

>  <URL> (368)
http://www.selleckchem.com/products/ipi-549.html

$$$$
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N/A

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PI3K¦Á 

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>  <CAS> (369)
1268454-23-4

>  <URL> (369)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

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STAT3

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hydrochloride

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1420290-99-8

>  <URL> (370)
http://www.selleckchem.com/products/hjc0152.html

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Autophinib.cdx
csChFnd80/07292014412D

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C14H11ClN6O3

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Autophinib

>  <Synonyms> (371)
N/A

>  <Target> (371)
autophagy

>  <Form> (371)
free base

>  <CAS> (371)
1644443-47-9

>  <URL> (371)
http://www.selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/07292014412D

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>  <Formula> (372)
C26H29NO5

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LW 6

>  <Synonyms> (372)
N/A

>  <Target> (372)
HIF-1¦Á

>  <Form> (372)
free base

>  <CAS> (372)
934593-90-5

>  <URL> (372)
http://www.selleckchem.com/products/lw-6.html

$$$$
LY3214996.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (373)
3487

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C22H27N7O2S

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LY3214996

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N/A

>  <Target> (373)
ERK1,ERK2

>  <Form> (373)
free base

>  <CAS> (373)
1951483-29-6

>  <URL> (373)
http://www.selleckchem.com/products/ly3214996.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/07292014412D

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>  <Mol_ID> (374)
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>  <Formula> (374)
C3H17Na2O11P

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>  <Cat> (374)
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>  <Name> (374)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (374)
N/A

>  <Target> (374)
phosphotase

>  <Form> (374)
sodium salt hydrate

>  <CAS> (374)
13408-09-8

>  <URL> (374)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/07292014412D

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free base

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266359-83-5

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http://www.selleckchem.com/products/reparixin-repertaxin.html

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C33H45Cl4N3O2

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LYN-1604

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N/A

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ULK1

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dihydrochloride

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2088939-99-3(free base)

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N/A

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Porcupine

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free base

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1243245-18-2

>  <URL> (377)
http://www.selleckchem.com/products/gnf-6231.html

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JAK3

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free base

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iCRT3

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N/A

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free base

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901751-47-1

>  <URL> (379)
http://www.selleckchem.com/products/icrt3.html

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STAT3

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free base

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432001-19-9

>  <URL> (380)
http://www.selleckchem.com/products/c188-9.html

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csChFnd80/07292014412D

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N/A

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free base

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3081-61-6

>  <URL> (381)
http://www.selleckchem.com/products/l-theanine.html

$$$$
CA3.cdx
csChFnd80/07292014412D

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YAP/TEAD interaction

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free base

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300802-28-2

>  <URL> (382)
http://www.selleckchem.com/products/ca3.html

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IPI-3063

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p110¦Ä

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1425043-73-7

>  <URL> (383)
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S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/07292014412D

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    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (384)
3579

>  <Formula> (384)
C6H6Na3O9P

>  <MolWeight> (384)
322.049511

>  <Cat> (384)
S5115

>  <Name> (384)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (384)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (384)
Others

>  <Form> (384)
sodium salt

>  <CAS> (384)
66170-10-3

>  <URL> (384)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
PF-06651600.cdx
csChFnd80/07292014412D

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M  END
>  <Mol_ID> (385)
3582

>  <Formula> (385)
C15H19N5O

>  <MolWeight> (385)
285.34426

>  <Cat> (385)
S8538

>  <Name> (385)
PF-06651600

>  <Synonyms> (385)
N/A

>  <Target> (385)
JAK3 

>  <Form> (385)
free base

>  <CAS> (385)
1792180-81-4

>  <URL> (385)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
NGP 555.cdx
csChFnd80/07292014412D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    8.4578    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13  7  1  0  0  0  0
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 15 16  2  0  0  0  0
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 18  9  2  0  0  0  0
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M  END
>  <Mol_ID> (386)
3602

>  <Formula> (386)
C23H23FN4S

>  <MolWeight> (386)
406.5189232

>  <Cat> (386)
S8603

>  <Name> (386)
NGP 555

>  <Synonyms> (386)
N/A

>  <Target> (386)
¦Ã-secretase

>  <Form> (386)
free base

>  <CAS> (386)
1304630-27-0

>  <URL> (386)
http://www.selleckchem.com/products/npg-555.html

$$$$
2-D08.cdx
csChFnd80/07292014412D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (387)
3609

>  <Formula> (387)
C15H10O5

>  <MolWeight> (387)
270.2369

>  <Cat> (387)
S8696

>  <Name> (387)
2-D08
2-D08

>  <Synonyms> (387)
2',3',4'-trihydroxy flavone

>  <Target> (387)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (387)
free base

>  <CAS> (387)
144707-18-6

>  <URL> (387)
http://selleckchem.com/products/2-d08.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/07292014412D

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C26H23F4N9O

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Itacitinib (INCB39110)

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N/A

>  <Target> (388)
JAK

>  <Form> (388)
free base

>  <CAS> (388)
1334298-90-6

>  <URL> (388)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
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csChFnd80/07292014412D

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3642

>  <Formula> (389)
C26H20N6O

>  <MolWeight> (389)
432.4766

>  <Cat> (389)
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IWP-O1

>  <Synonyms> (389)
N/A

>  <Target> (389)
Wnt/beta-catenin

>  <Form> (389)
free base

>  <CAS> (389)
2074607-48-8

>  <URL> (389)
http://selleckchem.com/products/iwp-O1.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/07292014412D

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3686

>  <Formula> (390)
C23H18FN5O2

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415.4197232

>  <Cat> (390)
S8672

>  <Name> (390)
Tenalisib (RP6530)

>  <Synonyms> (390)
N/A

>  <Target> (390)
PI3K

>  <Form> (390)
free base

>  <CAS> (390)
1639417-53-0

>  <URL> (390)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
AS1517499.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (391)
3687

>  <Formula> (391)
C20H20ClN5O2

>  <MolWeight> (391)
397.8581

>  <Cat> (391)
S8685

>  <Name> (391)
AS1517499

>  <Synonyms> (391)
N/A

>  <Target> (391)
STAT

>  <Form> (391)
free base

>  <CAS> (391)
919486-40-1

>  <URL> (391)
http://selleckchem.com/products/as1517499.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/07292014412D

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>  <Mol_ID> (392)
3729

>  <Formula> (392)
C13H18N2O6

>  <MolWeight> (392)
298.29182

>  <Cat> (392)
S5060

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 Metadoxine

>  <Synonyms> (392)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (392)
Others

>  <Form> (392)
salt

>  <CAS> (392)
74536-44-0

>  <URL> (392)
http://selleckchem.com/products/metadoxine.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/07292014412D

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    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (393)
3759

>  <Formula> (393)
C17H21N6O4P

>  <MolWeight> (393)
404.360201

>  <Cat> (393)
S5243

>  <Name> (393)
Ruxolitinib Phosphate

>  <Synonyms> (393)
INCB018424, INC424

>  <Target> (393)
JAK

>  <Form> (393)
phosphate 

>  <CAS> (393)
1092939-17-7

>  <URL> (393)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
bpV (HOpic).cdx
csChFnd80/07292014412D

 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> (394)
3824

>  <Formula> (394)
C6H4K2NO8V

>  <MolWeight> (394)
347.23596

>  <Cat> (394)
S8651

>  <Name> (394)
bpV (HOpic)

>  <Synonyms> (394)
Bisperoxovanadium(HOpic)

>  <Target> (394)
PTEN

>  <Form> (394)
potassium 

>  <CAS> (394)
722494-26-0

>  <URL> (394)
http://selleckchem.com/products/bpv-hopic.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/07292014412D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 P   0  0  0  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
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    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  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (395)
3849

>  <Formula> (395)
C3H8NO6P

>  <MolWeight> (395)
185.072481

>  <Cat> (395)
S5137

>  <Name> (395)
O-Phospho-L-serine

>  <Synonyms> (395)
Dexfosfoserine

>  <Target> (395)
GluR

>  <Form> (395)
free base

>  <CAS> (395)
407-41-0

>  <URL> (395)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/07292014412D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
   10.9119    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
   12.1244    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
   13.3368    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
   14.5492    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
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (396)
3889

>  <Formula> (396)
C22H42O2

>  <MolWeight> (396)
338.56768

>  <Cat> (396)
S5383

>  <Name> (396)
Erucic acid

>  <Synonyms> (396)
cis-13-docosenoic acid

>  <Target> (396)
Others

>  <Form> (396)
free base

>  <CAS> (396)
112-86-7

>  <URL> (396)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/07292014412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.0000    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
    4.9677    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8093    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  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (397)
3914

>  <Formula> (397)
C8H6BrN

>  <MolWeight> (397)
196.04394

>  <Cat> (397)
S5439

>  <Name> (397)
5-Bromoindole

>  <Synonyms> (397)
N/A

>  <Target> (397)
GSK-3

>  <Form> (397)
free base

>  <CAS> (397)
10075-50-0

>  <URL> (397)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/07292014412D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    4.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3070    2.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5011    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7241    4.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7523    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537    6.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9338    4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1318    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3568    4.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1711    6.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3735    6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5985    6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6319    8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    4.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931    1.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5115    3.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5613    4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    6.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074    5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7156    5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7768    5.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7118    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
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  8  7  1  1  0  0  0
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 31 36  1  0  0  0  0
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 19 17  1  0  0  0  0
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 17 18  1  0  0  0  0
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  2  3  1  0  0  0  0
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 30 48  1  6  0  0  0
 22 24  1  0  0  0  0
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  5  6  1  0  0  0  0
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 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (398)
3922

>  <Formula> (398)
C42H68O13

>  <MolWeight> (398)
780.98152

>  <Cat> (398)
S5454

>  <Name> (398)
Saikosaponin D

>  <Synonyms> (398)
N/A

>  <Target> (398)
ATPase

>  <Form> (398)
free base

>  <CAS> (398)
20874-52-6

>  <URL> (398)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/07292014412D

 33 35  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 21 18  1  1  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
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 27 31  1  1  0  0  0
 27 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (399)
3925

>  <Formula> (399)
C22H26O11

>  <MolWeight> (399)
466.43524

>  <Cat> (399)
S5457

>  <Name> (399)
Curculigoside

>  <Synonyms> (399)
Curculigoside A

>  <Target> (399)
Immunology & Inflammation related

>  <Form> (399)
free base

>  <CAS> (399)
85643-19-2

>  <URL> (399)
http://selleckchem.com/products/curculigoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/07292014412D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2093    6.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  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 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (400)
3932

>  <Formula> (400)
C20H16O5

>  <MolWeight> (400)
336.33804

>  <Cat> (400)
S5464

>  <Name> (400)
Psoralidin

>  <Synonyms> (400)
N/A

>  <Target> (400)
Estrogen/progestogen Receptor

>  <Form> (400)
free base

>  <CAS> (400)
18642-23-4

>  <URL> (400)
http://selleckchem.com/products/psoralidin.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/07292014412D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6391    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (401)
3949

>  <Formula> (401)
C14H8O9

>  <MolWeight> (401)
320.20792

>  <Cat> (401)
S5516

>  <Name> (401)
Ellagic Acid hydrate

>  <Synonyms> (401)
N/A

>  <Target> (401)
Casein Kinase

>  <Form> (401)
monohydrate 

>  <CAS> (401)
 314041-08-2

>  <URL> (401)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5521 Eosin Y Disodium Trihydrate.cdx
csChFnd80/07292014412D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.0714    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7087    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2217    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9212    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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   11.9212    6.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0716    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.2125    6.1066    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  3  8  2  0  0  0  0
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  4 10  2  0  0  0  0
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  7 15  2  0  0  0  0
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 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 14 21  2  0  0  0  0
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 15 21  1  0  0  0  0
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 18 27  2  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (402)
3953

>  <Formula> (402)
C20H6Br4Na2O5

>  <MolWeight> (402)
691.85418

>  <Cat> (402)
S5521

>  <Name> (402)
Eosin Y Disodium

>  <Synonyms> (402)
N/A

>  <Target> (402)
Others

>  <Form> (402)
disodium salt

>  <CAS> (402)
17372-87-1

>  <URL> (402)
http://selleckchem.com/products/eosin-y-disodium.html

$$$$
S5588 Creatine.cdx
csChFnd80/07292014412D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (403)
3997

>  <Formula> (403)
C4H9N3O2

>  <MolWeight> (403)
131.13316

>  <Cat> (403)
S5588

>  <Name> (403)
Creatine

>  <Synonyms> (403)
Methylguanidoacetic acid

>  <Target> (403)
Others

>  <Form> (403)
free base

>  <CAS> (403)
57-00-1

>  <URL> (403)
http://selleckchem.com/products/creatine.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/07292014412D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 13 18  1  0  0  0  0
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 15 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (404)
4018

>  <Formula> (404)
C20H18O6

>  <MolWeight> (404)
354.35332

>  <Cat> (404)
S3934

>  <Name> (404)
Acetyl Resveratrol

>  <Synonyms> (404)
N/A

>  <Target> (404)
Sirt12

>  <Form> (404)
free base

>  <CAS> (404)
42206-94-0

>  <URL> (404)
http://selleckchem.com/products/.html

$$$$
S5265 TBB.cdx
csChFnd80/07292014412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6325    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    2.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    5.5909    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2006    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (405)
4032

>  <Formula> (405)
C6HBr4N3

>  <MolWeight> (405)
434.70824

>  <Cat> (405)
S5265

>  <Name> (405)
TBB

>  <Synonyms> (405)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (405)
Casein Kinase

>  <CAS> (405)
17374-26-4

>  <URL> (405)
http://selleckchem.com/products/tbb.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/07292014412D

 11 11  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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (406)
4128

>  <Formula> (406)
C8H8O3

>  <MolWeight> (406)
152.14732

>  <Cat> (406)
S9374

>  <Name> (406)
2',5'-Dihydroxyacetophenone

>  <CAS> (406)
490-78-8

$$$$
S9416 Triptonide.cdx
csChFnd80/07292014412D

 27 33  0  0  0  0  0  0  0  0999 V2000
    3.4990    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    4.4920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1224    3.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1511    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    5.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    5.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676    6.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5894    7.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    5.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2896    3.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0764    3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.5003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027    3.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7112    5.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    1.6898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7044    2.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7061    0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
 11 12  2  0  0  0  0
 16  1  1  0  0  0  0
  4 13  1  1  0  0  0
  1 23  1  0  0  0  0
  3 14  1  6  0  0  0
 20 23  1  0  0  0  0
  1 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 16 18  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 19 21  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  6  0  0  0
 20  3  1  0  0  0  0
 22  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
 16 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (407)
4154

>  <Formula> (407)
C20H22O6

>  <MolWeight> (407)
358.38508

>  <Cat> (407)
S9416

>  <Name> (407)
Triptonide

>  <Form> (407)
free base

>  <CAS> (407)
38647-11-9

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/07292014412D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4156    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (408)
4168

>  <Formula> (408)
C22H34O3

>  <MolWeight> (408)
346.50356

>  <Cat> (408)
S9432

>  <Name> (408)
Ginkgolic Acid

>  <Form> (408)
free base

>  <CAS> (408)
22910-60-7

$$$$

csChFnd80/07292014412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7861    4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    7.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (409)
4187

>  <Formula> (409)
C10H14N4O2

>  <MolWeight> (409)
222.24376

>  <Cat> (409)
S5836

>  <Name> (409)
IBMX

>  <Synonyms> (409)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (409)
PDE

>  <Form> (409)
Free Base

>  <CAS> (409)
28822-58-4

>  <URL> (409)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/07292014412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4110    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.1781    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.1949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    5.5854    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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (410)
4214

>  <Formula> (410)
C6H6Br6

>  <MolWeight> (410)
557.53584

>  <Cat> (410)
S5902

>  <Name> (410)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (410)
NSC7908

>  <Target> (410)
JAK

>  <Form> (410)
Free Base

>  <CAS> (410)
1837-91-8

>  <URL> (410)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/07292014412D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (411)
4215

>  <Formula> (411)
C16H15N3O3

>  <MolWeight> (411)
297.3086

>  <Cat> (411)
S5903

>  <Name> (411)
JANEX-1

>  <Synonyms> (411)
WHI-P131

>  <Target> (411)
JAK

>  <Form> (411)
Free Base

>  <CAS> (411)
202475-60-3

>  <URL> (411)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/07292014412D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7234    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2848    2.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9361    6.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 11  1  0  0  0  0
  4  7  1  0  0  0  0
  6 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (412)
4216

>  <Formula> (412)
C16H13Br2N3O3

>  <MolWeight> (412)
455.10072

>  <Cat> (412)
S5904

>  <Name> (412)
WHI-P97

>  <Synonyms> (412)
N/A

>  <Target> (412)
JAK

>  <Form> (412)
Free Base

>  <CAS> (412)
211555-05-4

>  <URL> (412)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/07292014412D

 18 20  0  0  0  0  0  0  0  0999 V2000
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   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 10 11  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (413)
4225

>  <Formula> (413)
C15H12N2O

>  <MolWeight> (413)
236.26858

>  <Cat> (413)
S5915

>  <Name> (413)
OAC2

>  <Synonyms> (413)
N/A

>  <Target> (413)
Others

>  <Form> (413)
Free Base

>  <CAS> (413)
6019-39-2

>  <URL> (413)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/07292014412D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 22  1  0  0  0  0
 11 16  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (414)
4227

>  <Formula> (414)
C22H23N5O2

>  <MolWeight> (414)
389.45032

>  <Cat> (414)
S5917

>  <Name> (414)
Solcitinib

>  <Synonyms> (414)
GLPG0778, GSK2586184

>  <Target> (414)
JAK

>  <Form> (414)
Free Base

>  <CAS> (414)
1206163-45-2

>  <URL> (414)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/07292014412D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 11 15  1  0  0  0  0
  9 13  1  0  0  0  0
  7  9  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
  8 21  1  0  0  0  0
M  END
>  <Mol_ID> (415)
4229

>  <Formula> (415)
C18H22ClN5S

>  <MolWeight> (415)
375.91878

>  <Cat> (415)
S5919

>  <Name> (415)
KHS101 hydrochloride

>  <Synonyms> (415)
N/A

>  <Target> (415)
Microtubule Associat

>  <Form> (415)
hydrochloride

>  <CAS> (415)
1784282-12-7

>  <URL> (415)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/07292014412D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (416)
4246

>  <Formula> (416)
C16H11Cl2FO2

>  <MolWeight> (416)
325.1617432

>  <Cat> (416)
S7323

>  <Name> (416)
CHF 5074

>  <Synonyms> (416)
N/A

>  <Target> (416)
Gamma-secretase

>  <Form> (416)
Free Base

>  <CAS> (416)
749269-83-8

>  <URL> (416)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/07292014412D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 12  1  0  0  0  0
 30 34  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (417)
4252

>  <Formula> (417)
C23H14ClF3N6O

>  <MolWeight> (417)
482.8450696

>  <Cat> (417)
S8560

>  <Name> (417)
Seletalisib (UCB-5857)

>  <Synonyms> (417)
N/A

>  <Target> (417)
PI3K

>  <Form> (417)
Free Base

>  <CAS> (417)
1362850-20-1

>  <URL> (417)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/07292014412D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19  7  1  0  0  0  0
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 24  8  1  0  0  0  0
 14 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (418)
4266

>  <Formula> (418)
C17H20F3N7O2

>  <MolWeight> (418)
411.3816096

>  <Cat> (418)
S8738

>  <Name> (418)
Bimiralisib (PQR309)

>  <Synonyms> (418)
N/A

>  <Target> (418)
PI3K

>  <Form> (418)
Free Base

>  <CAS> (418)
1225037-39-7

>  <URL> (418)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/07292014412D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (419)
4272

>  <Formula> (419)
C21H25F3N6O2

>  <MolWeight> (419)
450.4574096

>  <Cat> (419)
S8752

>  <Name> (419)
leniolisib(CDZ 173)

>  <Synonyms> (419)
N/A

>  <Target> (419)
PI3K

>  <Form> (419)
Free Base

>  <CAS> (419)
1354690-24-6

>  <URL> (419)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/07292014412D

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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2626    9.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (420)
4277

>  <Formula> (420)
C29H24FN7O

>  <MolWeight> (420)
505.5455632

>  <Cat> (420)
S8761

>  <Name> (420)
Adavivint (SM04690)

>  <Synonyms> (420)
N/A

>  <Target> (420)
Wnt/beta-catenin

>  <Form> (420)
Free Base

>  <CAS> (420)
1467093-03-3

>  <URL> (420)
http://www.selleckchem.com/products/adavivint.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/07292014412D

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   10.8903    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0769    3.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7320    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (421)
4287

>  <Formula> (421)
C29H39NO9

>  <MolWeight> (421)
545.62126

>  <Cat> (421)
S9015

>  <Name> (421)
Homoharringtonine

>  <CAS> (421)
26833-87-4

$$$$
S9100 Fraxinellone.cdx
csChFnd80/07292014412D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (422)
4349

>  <Formula> (422)
C14H16O3

>  <MolWeight> (422)
232.27504

>  <Cat> (422)
S9100

>  <Name> (422)
Fraxinellone

>  <Form> (422)
free base

>  <CAS> (422)
28808-62-0

$$$$
S9102 Magnolin.cdx
csChFnd80/07292014412D

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M  END
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4351

>  <Formula> (423)
C23H28O7

>  <MolWeight> (423)
416.46422

>  <Cat> (423)
S9102

>  <Name> (423)
Magnolin

>  <CAS> (423)
31008-18-1

$$$$
S9190 Oroxin B.cdx
csChFnd80/07292014412D

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4421

>  <Formula> (424)
C27H30O15

>  <MolWeight> (424)
594.5181

>  <Cat> (424)
S9190

>  <Name> (424)
Oroxin B

>  <Form> (424)
free base

>  <CAS> (424)
114482-86-9

$$$$

csChFnd80/07292014412D

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4441

>  <Formula> (425)
C16H11N3O2

>  <MolWeight> (425)
277.27744

>  <Cat> (425)
S2009

>  <Name> (425)
Indirubin-3'-monoxime

>  <Synonyms> (425)
Indirubin-3'-oxime

>  <Target> (425)
CDK

>  <Form> (425)
Free Base

>  <CAS> (425)
160807-49-8

>  <URL> (425)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$

csChFnd80/07292014412D

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4481

>  <Formula> (426)
C19H21N3O2S

>  <MolWeight> (426)
355.45394

>  <Cat> (426)
S2070

>  <Name> (426)
ISCK03

>  <Synonyms> (426)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (426)
c-Kit

>  <Form> (426)
Free Base

>  <CAS> (426)
945526-43-2

>  <URL> (426)
http://www.selleck.cn/products/isck03.html

$$$$
S9288 Casticin.cdx
csChFnd80/07292014412D

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  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 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (427)
4493

>  <Formula> (427)
C19H18O8

>  <MolWeight> (427)
374.34142

>  <Cat> (427)
S9288

>  <Name> (427)
Casticin

>  <Form> (427)
free base

>  <CAS> (427)
479-91-4

$$$$

csChFnd80/07292014412D

 19 18  0  0  0  0  0  0  0  0999 V2000
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    4.8540    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  9 17  1  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (428)
4712

>  <Formula> (428)
C13H21N5O

>  <MolWeight> (428)
263.33874

>  <Cat> (428)
S4366

>  <Name> (428)
Pinacidil 

>  <Synonyms> (428)
N/A

>  <Target> (428)
Others

>  <Form> (428)
Free Base

>  <CAS> (428)
85371-64-8

>  <URL> (428)
http://www.selleckchem.com/products/pinacidil.html

$$$$

csChFnd80/07292014412D

 42 44  0  0  0  0  0  0  0  0999 V2000
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    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (429)
4731

>  <Formula> (429)
C29H37N7O5S

>  <MolWeight> (429)
595.71298

>  <Cat> (429)
S5078

>  <Name> (429)
Osimertinib mesylate

>  <Synonyms> (429)
AZD9291 mesylate

>  <Target> (429)
EGFR

>  <Form> (429)
mesylate

>  <CAS> (429)
1421373-66-1

>  <URL> (429)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/07292014412D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2817    7.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    8.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    7.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    8.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    6.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0035    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    5.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0939    4.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4914    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  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
  4  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
  8 12  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
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (430)
4799

>  <Formula> (430)
C16H20N7O6PS

>  <MolWeight> (430)
469.412061

>  <Cat> (430)
S5754

>  <Name> (430)
Baricitinib phosphate

>  <Synonyms> (430)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (430)
JAK

>  <Form> (430)
phosphate

>  <CAS> (430)
1187595-84-1

>  <URL> (430)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/07292014412D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 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
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
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 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (431)
4816

>  <Formula> (431)
C17H13N3O2

>  <MolWeight> (431)
291.30402

>  <Cat> (431)
S5772

>  <Name> (431)
AS-8351

>  <Synonyms> (431)
N/A

>  <Target> (431)
Histone Demethylase

>  <Form> (431)
Free Base

>  <CAS> (431)
796-42-9

>  <URL> (431)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/07292014412D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (432)
4828

>  <Formula> (432)
C16H17BrN2S

>  <MolWeight> (432)
349.28858

>  <Cat> (432)
S5791

>  <Name> (432)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (432)
N/A

>  <Target> (432)
p53

>  <Form> (432)
hydrobromide 

>  <CAS> (432)
511296-88-1

>  <URL> (432)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/07292014412D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 21 22  2  0  0  0  0
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 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 21 24  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (433)
4846

>  <Formula> (433)
C18H19F3N2O4S2

>  <MolWeight> (433)
448.4796696

>  <Cat> (433)
S5815

>  <Name> (433)
WAY-316606

>  <Synonyms> (433)
N/A

>  <Target> (433)
Wnt/beta-catenin

>  <Form> (433)
Free Base

>  <CAS> (433)
915759-45-4

>  <URL> (433)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/07292014412D

 87 96  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (434)
4847

>  <Formula> (434)
C75H70N6O6

>  <MolWeight> (434)
1151.3949

>  <Cat> (434)
S5816

>  <Name> (434)
pyrvinium

>  <Synonyms> (434)
N/A

>  <Target> (434)
Anti-infection

>  <Form> (434)
Free Base

>  <CAS> (434)
3546-41-6

>  <URL> (434)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

csChFnd80/07292014412D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
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PI3K

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870281-34-8

>  <URL> (435)
http://www.selleckchem.com/products/acalisib-gs-9820.html

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csChFnd80/07292014412D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
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4864

>  <Formula> (436)
C24H29N5O3

>  <MolWeight> (436)
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>  <Cat> (436)
S8772

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>  <Synonyms> (436)
N/A

>  <Target> (436)
TGF-beta/Smad

>  <Form> (436)
Free Base

>  <CAS> (436)
1898283-02-7

>  <URL> (436)
http://www.selleckchem.com/products/ly3200882.html

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csChFnd80/07292014412D

 33 35  0  0  0  0  0  0  0  0999 V2000
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C22H21F3N6O2

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>  <Cat> (437)
S8801

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>  <Synonyms> (437)
N/A

>  <Target> (437)
ERK

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>  <CAS> (437)
1621999-82-3

>  <URL> (437)
http://www.selleckchem.com/products/cc-90003.html

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csChFnd80/07292014412D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <URL> (438)
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csChFnd80/07292014412D

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1300031-49-5

>  <URL> (441)
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>  <Synonyms> (443)
STA-5326

>  <Target> (443)
PI3K

>  <Form> (443)
Free Base

>  <CAS> (443)
541550-19-0

>  <URL> (443)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/07292014412D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    8.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9992    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    5.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0019    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  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 19  2  0  0  0  0
 24 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  1  0  0  0  0
 31 29  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (444)
5383

>  <Formula> (444)
C23H18N6O2

>  <MolWeight> (444)
410.42802

>  <Cat> (444)
S7137

>  <Name> (444)
GLPG0634 analogue

>  <Synonyms> (444)
N/A

>  <Target> (444)
JAK

>  <Form> (444)
Free Base

>  <CAS> (444)
1206101-20-3

>  <URL> (444)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/07292014412D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    9.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2673    7.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693    6.0917    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 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
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (445)
5387

>  <Formula> (445)
C19H18N4O3

>  <MolWeight> (445)
350.37122

>  <Cat> (445)
S8684

>  <Name> (445)
Selective JAK3 inhibitor 1

>  <Synonyms> (445)
N/A

>  <Target> (445)
JAK

>  <Form> (445)
Free Base

>  <CAS> (445)
1443235-95-7

>  <URL> (445)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/07292014412D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0049    8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    7.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  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
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 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  7  2  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 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 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
 21 32  1  0  0  0  0
M  END
>  <Mol_ID> (446)
5388

>  <Formula> (446)
C23H20FN7O

>  <MolWeight> (446)
429.4496032

>  <Cat> (446)
S8693

>  <Name> (446)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (446)
N/A

>  <Target> (446)
PI3K

>  <Form> (446)
Free Base

>  <CAS> (446)
2088525-31-7

>  <URL> (446)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/07292014412D

 50 56  0  0  0  0  0  0  0  0999 V2000
   16.9606    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9606    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5979    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3233    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1136    4.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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free base

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935666-88-9

>  <URL> (448)
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6672

>  <Formula> (449)
C22H19ClN2O6S

>  <MolWeight> (449)
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S6503

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LX2343

>  <Synonyms> (449)
N/A

>  <Target> (449)
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>  <Form> (449)
free base

>  <CAS> (449)
333745-53-2

>  <URL> (449)
http://www.selleck.cn/products/lx2343.html

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csChFnd80/07292014412D

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6673

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>  <MolWeight> (450)
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>  <Cat> (450)
S6504

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>  <Synonyms> (450)
N/A

>  <Target> (450)
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>  <Form> (450)
free base

>  <CAS> (450)
850717-64-5

>  <URL> (450)
http://www.selleck.cn/products/bx517.html

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>  <CAS> (451)
1032754-81-6

>  <URL> (451)
http://www.selleck.cn/products/gne-477.html

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    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  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
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 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (452)
6687

>  <Formula> (452)
C16H15N3O2

>  <MolWeight> (452)
281.3092

>  <Cat> (452)
S6521

>  <Name> (452)
WHI-P258

>  <Synonyms> (452)
N/A

>  <Target> (452)
JAK

>  <Form> (452)
free base

>  <CAS> (452)
21561-09-1

>  <URL> (452)
http://www.selleck.cn/products/whi-p258.html

$$$$

csChFnd80/07292014412D

 26 28  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
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  4 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (453)
6690

>  <Formula> (453)
C23H24N2O

>  <MolWeight> (453)
344.44946

>  <Cat> (453)
S6524

>  <Name> (453)
NSC 42834

>  <Synonyms> (453)
JAK2 Inhibitor V

>  <Target> (453)
JAK

>  <Form> (453)
free base

>  <CAS> (453)
195371-52-9

>  <URL> (453)
http://www.selleck.cn/products/nsc-42834.html

$$$$

csChFnd80/07292014412D

 22 24  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
  1  4  2  0  0  0  0
  1  5  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
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  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
 19 22  1  0  0  0  0
 13 16  1  0  0  0  0
  6 11  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (454)
6697

>  <Formula> (454)
C16H14N2O2S2

>  <MolWeight> (454)
330.42456

>  <Cat> (454)
S6536

>  <Name> (454)
TTP 22

>  <Synonyms> (454)
N/A

>  <Target> (454)
Casein Kinase

>  <Form> (454)
free base

>  <CAS> (454)
329907-28-0

>  <URL> (454)
http://www.selleck.cn/products/ttp-22.html

$$$$

csChFnd80/07292014412D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
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 12 21  2  0  0  0  0
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 27 28  1  0  0  0  0
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 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 15 22  1  0  0  0  0
  9 18  1  0  0  0  0
  6 31  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (455)
6700

>  <Formula> (455)
C20H14Cl2FN5O2S

>  <MolWeight> (455)
478.3268632

>  <Cat> (455)
S6541

>  <Name> (455)
MTX-211

>  <Synonyms> (455)
N/A

>  <Target> (455)
EGFR

>  <Form> (455)
free base

>  <CAS> (455)
1952236-05-3

>  <URL> (455)
http://www.selleck.cn/products/mtx-211.html

$$$$

csChFnd80/07292014412D

 35 40  0  0  0  0  0  0  0  0999 V2000
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>  <MolWeight> (457)
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>  <Cat> (457)
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JK184

>  <Synonyms> (457)
N/A

>  <Target> (457)
Hedgehog/Smoothened

>  <Form> (457)
free base

>  <CAS> (457)
315703-52-7

>  <URL> (457)
http://www.selleck.cn/products/jk184.html

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6711

>  <Formula> (458)
C13H16NNaO4S

>  <MolWeight> (458)
305.32521

>  <Cat> (458)
S6566

>  <Name> (458)
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>  <Synonyms> (458)
N/A

>  <Target> (458)
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Sodium

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1796596-46-7

>  <URL> (458)
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csChFnd80/07292014412D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <MolWeight> (459)
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PI4K

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free base

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1513879-21-4

>  <URL> (459)
http://www.selleck.cn/products/bqr695.html

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>  <Cat> (460)
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>  <CAS> (460)
1513879-19-0

>  <URL> (460)
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  1  2  2  0  0  0  0
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6720

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C16H16F3N5

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S6578

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>  <Synonyms> (461)
N/A

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Casein Kinase

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free base

>  <CAS> (461)
1353867-91-0

>  <URL> (461)
http://www.selleck.cn/products/longdaysin.html

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csChFnd80/07292014412D

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 11  7  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (462)
6737

>  <Formula> (462)
C21H17N3O2S

>  <MolWeight> (462)
375.44358

>  <Cat> (462)
S8704

>  <Name> (462)
iCRT14

>  <Synonyms> (462)
N/A

>  <Target> (462)
Wnt/beta-catenin

>  <Form> (462)
free base

>  <CAS> (462)
677331-12-3

>  <URL> (462)
http://www.selleck.cn/products/icrt14.html

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csChFnd80/07292014412D

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6752

>  <Formula> (463)
C22H25NO3

>  <MolWeight> (463)
351.4388

>  <Cat> (463)
S2933

>  <Name> (463)
AM580

>  <Synonyms> (463)
N/A

>  <Target> (463)
Retinoid Receptor

>  <Form> (463)
Free Base

>  <CAS> (463)
102121-60-8

>  <URL> (463)
http://www.selleck.cn/products/am580.html

$$$$

csChFnd80/07292014412D

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6782

>  <Formula> (464)
C10H5N3O3

>  <MolWeight> (464)
215.165

>  <Cat> (464)
S6596

>  <Name> (464)
AG-126

>  <Synonyms> (464)
N/A

>  <Target> (464)
ERK

>  <Form> (464)
Free Base

>  <CAS> (464)
118409-62-4

>  <URL> (464)
http://www.selleck.cn/products/ag-126.html

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csChFnd80/07292014412D

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>  <Mol_ID> (465)
6787

>  <Formula> (465)
C19H17N7O3

>  <MolWeight> (465)
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>  <Cat> (465)
S6616

>  <Name> (465)
ETC-159

>  <Synonyms> (465)
ETC-1922159

>  <Target> (465)
Wnt/beta-catenin

>  <Form> (465)
Free Base

>  <CAS> (465)
1638250-96-0

>  <URL> (465)
http://www.selleck.cn/products/etc-159.html

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CXCR

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Free Base

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897657-95-3

>  <URL> (466)
http://www.selleck.cn/products/msx-122.html

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6790

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>  <MolWeight> (467)
441.9041432

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S6620

>  <Name> (467)
Danirixin (GSK1325756)

>  <Synonyms> (467)
N/A

>  <Target> (467)
CXCR

>  <Form> (467)
Free Base

>  <CAS> (467)
954126-98-8

>  <URL> (467)
http://www.selleck.cn/products/danirixin.html

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csChFnd80/07292014412D

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6801

>  <Formula> (468)
C18H13ClF2N6O

>  <MolWeight> (468)
402.7852264

>  <Cat> (468)
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>  <Name> (468)
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>  <Synonyms> (468)
N/A

>  <Target> (468)
ROCK

>  <Form> (468)
Free Base

>  <CAS> (468)
867017-68-3

>  <URL> (468)
http://www.selleck.cn/products/azaindole-1.html

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csChFnd80/07292014412D

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>  <Formula> (469)
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>  <MolWeight> (469)
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>  <Cat> (469)
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>  <Synonyms> (469)
N/A

>  <Target> (469)
CXCR

>  <Form> (469)
Free Base

>  <CAS> (469)
878385-84-3

>  <URL> (469)
http://www.selleck.cn/products/azd-5069.html

$$$$

csChFnd80/07292014412D

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>  <Synonyms> (470)
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>  <CAS> (470)
1099644-42-4

>  <URL> (470)
http://www.selleck.cn/products/itd-1.html

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csChFnd80/07292014412D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
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N/A

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Casein Kinase

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Free Base

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950912-80-8

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http://www.selleck.cn/products/pf-670462.html

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csChFnd80/07292014412D

 32 35  0  0  0  0  0  0  0  0999 V2000
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C25H26N2O5

>  <MolWeight> (472)
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>  <Cat> (472)
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>  <Synonyms> (472)
N/A

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Wnt/beta-catenin

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Free Base

>  <CAS> (472)
664993-53-7

>  <URL> (472)
http://www.selleck.cn/products/jw55.html

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csChFnd80/07292014412D

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>  <Synonyms> (473)
N/A

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CXCR

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Free Base

>  <CAS> (473)
473727-83-2

>  <URL> (473)
http://www.selleck.cn/products/sch-527123.html

$$$$

csChFnd80/07292014412D

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1315355-93-1

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http://www.selleck.cn/products/ng25.html

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>  <Synonyms> (476)
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>  <CAS> (476)
334951-90-5

>  <URL> (476)
http://www.selleck.cn/products/bibf-0775.html

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>  <MolWeight> (477)
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>  <Cat> (477)
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>  <Synonyms> (477)
N/A

>  <Target> (477)
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>  <Form> (477)
Free Base

>  <CAS> (477)
1188296-52-7

>  <URL> (477)
http://www.selleck.cn/products/pf-4800567.html

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Rho

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Free Base

>  <CAS> (479)
1922098-69-8

>  <URL> (479)
http://www.selleck.cn/products/ccg-222740.html

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N/A

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Akt

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Free Base

>  <CAS> (480)
1402608-02-9

>  <URL> (480)
http://www.selleck.cn/products/bay1125976.html

$$$$

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260413-62-5

>  <URL> (481)
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  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (482)
6946

>  <Formula> (482)
C17H15NO3

>  <MolWeight> (482)
281.3059

>  <Cat> (482)
S2272

>  <Name> (482)
Indoprofen

>  <Synonyms> (482)
N/A

>  <Target> (482)
PDK

>  <Form> (482)
Free Base

>  <CAS> (482)
31842-01-0

>  <URL> (482)
http://www.selleck.cn/products/indoprofen.html

$$$$

csChFnd80/07292014412D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (483)
6981

>  <Formula> (483)
C16H19Cl2N3O4S

>  <MolWeight> (483)
420.31076

>  <Cat> (483)
S8900

>  <Name> (483)
SR18662 

>  <Synonyms> (483)
N/A

>  <Target> (483)
KLF

>  <Form> (483)
Free Base

>  <CAS> (483)
no cas

>  <URL> (483)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/07292014412D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
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 17 24  1  0  0  0  0
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 23  7  1  0  0  0  0
M  END
>  <Mol_ID> (484)
6982

>  <Formula> (484)
C16H14Cl2N8O

>  <MolWeight> (484)
405.24136

>  <Cat> (484)
S8903

>  <Name> (484)
AS2863619

>  <Synonyms> (484)
N/A

>  <Target> (484)
CDK

>  <Form> (484)
Free Base

>  <CAS> (484)
2241300-51-4

>  <URL> (484)
http://www.selleckchem.com/products/as2863619.html

$$$$

csChFnd80/07292014412D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  1  6  2  0  0  0  0
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  8 11  1  0  0  0  0
  4  7  1  0  0  0  0
 14 15  1  0  0  0  0
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 13 14  1  0  0  0  0
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  2 12  1  0  0  0  0
 30 31  1  0  0  0  0
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  1 30  1  0  0  0  0
M  END
>  <Mol_ID> (485)
6987

>  <Formula> (485)
C19H14BF4N3O4S

>  <MolWeight> (485)
467.2017728

>  <Cat> (485)
S8947

>  <Name> (485)
SX-682

>  <Synonyms> (485)
N/A

>  <Target> (485)
CXCR

>  <Form> (485)
Free Base

>  <CAS> (485)
1648843-04-2

>  <URL> (485)
http://www.selleckchem.com/products/sx-682.html

$$$$

csChFnd80/07292014412D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (486)
6988

>  <Formula> (486)
C15H11ClF3NO

>  <MolWeight> (486)
313.7021496

>  <Cat> (486)
S8951

>  <Name> (486)
TED-347

>  <Synonyms> (486)
N/A

>  <Target> (486)
Hippo pathway

>  <Form> (486)
Free Base

>  <CAS> (486)
2378626-29-8

>  <URL> (486)
http://www.selleckchem.com/products/ted-347.html

$$$$

csChFnd80/07292014412D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    2.4115    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 18  1  0  0  0  0
  7 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
  9 21  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (487)
7001

>  <Formula> (487)
C20H13FN4O2

>  <MolWeight> (487)
360.3412232

>  <Cat> (487)
S5183

>  <Name> (487)
PD 169316

>  <Synonyms> (487)
N/A

>  <Target> (487)
p38 MAPK

>  <Form> (487)
Free Base

>  <CAS> (487)
152121-53-4

>  <URL> (487)
http://www.selleckchem.com/products/pd-169316.html

$$$$

csChFnd80/07292014412D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (488)
7015

>  <Formula> (488)
C16H11N3O3

>  <MolWeight> (488)
293.27684

>  <Cat> (488)
S6784

>  <Name> (488)
STAT5-IN-1

>  <Synonyms> (488)
N/A

>  <Target> (488)
STAT

>  <Form> (488)
Free Base

>  <CAS> (488)
285986-31-4

>  <URL> (488)
http://www.selleckchem.com/products/stat-in-1.html

$$$$

csChFnd80/07292014412D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  8 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (489)
7017

>  <Formula> (489)
C17H11BrFN3O2

>  <MolWeight> (489)
388.1905432

>  <Cat> (489)
S6786

>  <Name> (489)
ERK5-IN-2

>  <Synonyms> (489)
N/A

>  <Target> (489)
ERK

>  <Form> (489)
Free Base

>  <CAS> (489)
1888305-96-1

>  <URL> (489)
http://www.selleckchem.com/products/erk5-in-2.html

$$$$

csChFnd80/07292014412D

 36 39  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
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 30 31  1  0  0  0  0
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 25 28  1  0  0  0  0
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M  END
>  <Mol_ID> (490)
7070

>  <Formula> (490)
C26H34N6O3S

>  <MolWeight> (490)
510.65156

>  <Cat> (490)
S0391

>  <Name> (490)
TG-89

>  <Synonyms> (490)
N/A

>  <Target> (490)
JAK

>  <Form> (490)
Free Base

>  <CAS> (490)
936091-56-4

>  <URL> (490)
http://www.selleckchem.com/products/tg-89.html

$$$$

csChFnd80/07292014412D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (491)
7080

>  <Formula> (491)
C14H10BrNOS

>  <MolWeight> (491)
320.2043

>  <Cat> (491)
S0523

>  <Name> (491)
SB?4

>  <Synonyms> (491)
Benepali, Brenzys, Etanercept biosimilar

>  <Target> (491)
TGF-beta/Smad

>  <Form> (491)
Free Base

>  <CAS> (491)
100874-08-6

>  <URL> (491)
http://www.selleckchem.com/products/sb-4.html

$$$$

csChFnd80/07292014412D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (492)
7087

>  <Formula> (492)
C6H12N2S4

>  <MolWeight> (492)
240.43288

>  <Cat> (492)
S2431

>  <Name> (492)
Tetramethylthiuram disulfide

>  <Synonyms> (492)
Tetramethyl thiuram disulfide, Bis (dimethyldithiocarbamoyl) disulfide, Thiram, Thiuram

>  <Target> (492)
HIF

>  <Form> (492)
Free Base

>  <CAS> (492)
137-26-8

>  <URL> (492)
http://www.selleckchem.com/products/tetramethylthiuram-disulfide.html

$$$$
