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PDGFR, c-Kit, Bcr-Abl

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220127-57-1

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untitled.cdx
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MEK 

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391210-10-9

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http://www.selleckchem.com/products/PD-0325901.html

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   12.0907    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6512    1.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4137    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    3.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2256    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    6.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5221    8.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181    5.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    6.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    6.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1512    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 25 24  1  1  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 35  1  0  0  0  0
 35 42  1  1  0  0  0
 37 43  1  1  0  0  0
 40 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 57 58  1  0  0  0  0
 23 58  1  0  0  0  0
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 64 65  1  0  0  0  0
M  END
>  <Mol_ID> (4)
27

>  <Formula> (4)
C51H79NO13

>  <MolWeight> (4)
914.17186

>  <Cat> (4)
S1039

>  <Name> (4)
Rapamycin (Sirolimus)

>  <Synonyms> (4)
N/A 

>  <Target> (4)
mTOR 

>  <Form> (4)
Free Base

>  <CAS> (4)
53123-88-9

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

$$$$
vorinostat.cdx
csChFnd80/05132010322D

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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (5)
31

>  <Formula> (5)
C14H20N2O3

>  <MolWeight> (5)
264.3202

>  <Cat> (5)
S1047

>  <Name> (5)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (5)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (5)
HDAC

>  <Form> (5)
Free Base

>  <CAS> (5)
149647-78-9

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

$$$$
Y-27632 2HCL.cdx
csChFnd80/05132010322D

 20 19  0  0  0  0  0  0  0  0999 V2000
   10.0971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4971    1.2124    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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  1  7  1  1  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (6)
33

>  <Formula> (6)
C14H23Cl2N3O

>  <MolWeight> (6)
320.25792

>  <Cat> (6)
S1049

>  <Name> (6)
Y-27632 2HCl

>  <Synonyms> (6)
N/A

>  <Target> (6)
ROCK

>  <Form> (6)
Dihydrochloride

>  <CAS> (6)
129830-38-2

>  <URL> (6)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/05132010322D

 39 45  0  0  0  0  0  0  0  0999 V2000
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    2.5261    6.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0700    7.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    9.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8326   11.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 23 17  2  0  0  0  0
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 18 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
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 34 35  2  0  0  0  0
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 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (7)
36

>  <Formula> (7)
C32H29N5O2

>  <MolWeight> (7)
515.60496

>  <Cat> (7)
S1055

>  <Name> (7)
Enzastaurin (LY317615)

>  <Synonyms> (7)
N/A 

>  <Target> (7)
PKC 

>  <Form> (7)
Free Base

>  <CAS> (7)
170364-57-5

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

$$$$
untitled.cdx
csChFnd80/05132010322D

 35 40  0  0  0  0  0  0  0  0999 V2000
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p38 MAPK 

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Free Base

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152121-47-6

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

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SB202190 (FHPI)

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N/A

>  <Target> (13)
p38 MAPK 

>  <Form> (13)
Free Base

>  <CAS> (13)
152121-30-7

>  <URL> (13)
http://www.selleckchem.com/products/SB-202190.html

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50

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C19H14Cl2N2O3S

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Vismodegib (GDC-0449)

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N/A 

>  <Target> (14)
Hedgehog, P-gp

>  <Form> (14)
Free Base

>  <CAS> (14)
879085-55-9

>  <URL> (14)
http://www.selleckchem.com/products/GDC-0449.html

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>  <Mol_ID> (15)
66

>  <Formula> (15)
C19H17NO3

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>  <Cat> (15)
S1105

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LY294002

>  <Synonyms> (15)
N/A

>  <Target> (15)
PI3K 

>  <Form> (15)
Free Base

>  <CAS> (15)
154447-36-6

>  <URL> (15)
http://www.selleckchem.com/products/LY294002.html

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>  <Mol_ID> (16)
81

>  <Formula> (16)
C19H23N7O2

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AT9283

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N/A

>  <Target> (16)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (16)
Free Base

>  <CAS> (16)
896466-04-9

>  <URL> (16)
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M  END
>  <Mol_ID> (17)
84

>  <Formula> (17)
C31H43N3O8

>  <MolWeight> (17)
585.68842

>  <Cat> (17)
S1141

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

>  <Synonyms> (17)
N/A 

>  <Target> (17)
HSP

>  <Form> (17)
Free Base

>  <CAS> (17)
75747-14-7

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

$$$$
AG-490.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (18)
87

>  <Formula> (18)
C17H14N2O3

>  <MolWeight> (18)
294.30466

>  <Cat> (18)
S1143

>  <Name> (18)
AG-490 (Tyrphostin B42)

>  <Synonyms> (18)
N/A

>  <Target> (18)
JAK, EGFR

>  <Form> (18)
Free Base

>  <CAS> (18)
133550-30-8 

>  <URL> (18)
http://www.selleckchem.com/products/AG-490.html

$$$$
S31-201.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (19)
95

>  <Formula> (19)
C16H15NO7S

>  <MolWeight> (19)
365.3578

>  <Cat> (19)
S1155

>  <Name> (19)
NSC 74859 (S3I-201)

>  <Synonyms> (19)
N/A 

>  <Target> (19)
STAT

>  <Form> (19)
Free Base

>  <CAS> (19)
501919-59-1

>  <URL> (19)
http://www.selleckchem.com/products/S31-201.html

$$$$
TGX-221.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (20)
99

>  <Formula> (20)
C21H24N4O2

>  <MolWeight> (20)
364.44086

>  <Cat> (20)
S1169

>  <Name> (20)
TGX-221

>  <Synonyms> (20)
N/A

>  <Target> (20)
PI3K

>  <Form> (20)
Free Base

>  <CAS> (20)
663619-89-4

>  <URL> (20)
http://www.selleckchem.com/products/TGX-221.html

$$$$

csChFnd80/05132010322D

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>  <Mol_ID> (21)
106

>  <Formula> (21)
C16H13NO3

>  <MolWeight> (21)
267.27932

>  <Cat> (21)
S1177

>  <Name> (21)
PD98059

>  <Synonyms> (21)
N/A

>  <Target> (21)
MEK

>  <Form> (21)
Free Base

>  <CAS> (21)
167869-21-8

>  <URL> (21)
http://www.selleckchem.com/products/PD-98059.html

$$$$
XAV-939.cdx
csChFnd80/05132010322D

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XAV-939

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N/A 

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Wnt/beta-catenin

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Free Base

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284028-89-3

>  <URL> (22)
http://www.selleckchem.com/products/XAV-939.html

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KU-0063794.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (23)
136

>  <Formula> (23)
C25H31N5O4

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465.54474

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S1226

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Ku-0063794

>  <Synonyms> (23)
N/A

>  <Target> (23)
mTOR 

>  <Form> (23)
Free Base

>  <CAS> (23)
938440-64-3

>  <URL> (23)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/05132010322D

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>  <Mol_ID> (24)
137

>  <Formula> (24)
C28H28ClNO4S

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510.04422

>  <Cat> (24)
S1227

>  <Name> (24)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (24)
Raloxifene Hydrochloride, keoxifene

>  <Target> (24)
Estrogen/progestogen Receptor

>  <Form> (24)
Hydrochloride

>  <CAS> (24)
82640-04-8

>  <URL> (24)
http://www.selleckchem.com/products/Evista.html

$$$$
BMS-708163.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (25)
156

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C20H17ClF4N4O4S

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S1262

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BMS-708163 (Avagacestat)

>  <Synonyms> (25)
N/A 

>  <Target> (25)
Gamma-secretase

>  <Form> (25)
Free Base

>  <CAS> (25)
1146699-66-2

>  <URL> (25)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
PD173074.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (26)
157

>  <Formula> (26)
C28H41N7O3

>  <MolWeight> (26)
523.67024

>  <Cat> (26)
S1264

>  <Name> (26)
PD173074

>  <Synonyms> (26)
N/A

>  <Target> (26)
FGFR, VEGFR

>  <Form> (26)
Free Base

>  <CAS> (26)
219580-11-7

>  <URL> (26)
http://www.selleckchem.com/products/PD-173074.html

$$$$
Nicotinamide.cdx
csChFnd80/05132010322D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (27)
188

>  <Formula> (27)
C6H6N2O

>  <MolWeight> (27)
122.12464

>  <Cat> (27)
S1899

>  <Name> (27)
Nicotinamide (Vitamin B3)

>  <Synonyms> (27)
Niacinamide

>  <Target> (27)
Sirtuin

>  <Form> (27)
Free Base

>  <CAS> (27)
98-92-0

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/05132010322D

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    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (28)
221

>  <Formula> (28)
C17H19ClF3NO

>  <MolWeight> (28)
345.7870696

>  <Cat> (28)
S1333

>  <Name> (28)
Fluoxetine  HCl

>  <Synonyms> (28)
Prozac, Sarafem

>  <Target> (28)
5-HT Receptor

>  <Form> (28)
Hydrochloride

>  <CAS> (28)
56296-78-7

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

$$$$
Gatifloxacin.cdx
csChFnd80/05132010322D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 12  2  1  0  0  0  0
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M  END
>  <Mol_ID> (29)
223

>  <Formula> (29)
C19H22FN3O4

>  <MolWeight> (29)
375.3940832

>  <Cat> (29)
S1340

>  <Name> (29)
Gatifloxacin

>  <Synonyms> (29)
AM-1155, CG5501, BMS-206584

>  <Target> (29)
Topoisomerase

>  <Form> (29)
Free Base

>  <CAS> (29)
112811-59-3

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

$$$$
TG100-115.cdx
csChFnd80/05132010322D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    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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 13 15  2  0  0  0  0
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M  END
>  <Mol_ID> (30)
227

>  <Formula> (30)
C18H14N6O2

>  <MolWeight> (30)
346.34276

>  <Cat> (30)
S1352

>  <Name> (30)
TG100-115

>  <Synonyms> (30)
N/A

>  <Target> (30)
PI3K

>  <Form> (30)
Free Base

>  <CAS> (30)
677297-51-7

>  <URL> (30)
http://www.selleckchem.com/products/TG100-115.html

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/05132010322D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.8798    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798    3.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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C22H19Cl3N8

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CHIR-99021 (CT99021) HCl

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N/A

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PI3K/Akt/mTOR

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>  <CAS> (31)
252917-06-9 (free base)

>  <URL> (31)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

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resveratrol.cdx
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Sirtuin

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Free Base

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501-36-0

>  <URL> (32)
http://www.selleckchem.com/products/Resveratrol.html

$$$$
Rolipram.cdx
csChFnd80/05132010322D

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267

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N/A

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PDE

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Free Base

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61413-54-5

>  <URL> (33)
http://www.selleckchem.com/products/Rolipram.html

$$$$
Thiazovivin.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (34)
285

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C15H13N5OS

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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> (34)
http://www.selleckchem.com/products/Thiazovivin.html

$$$$
sp600125.cdx
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JNK

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129-56-6

>  <URL> (35)
http://www.selleckchem.com/products/SP600125.html

$$$$
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32222-06-3

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GSK429286A

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ROCK 

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Free Base

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864082-47-3

>  <URL> (37)
http://www.selleckchem.com/products/GSK429286A.html

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SB 525334

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N/A

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TGF-beta/Smad

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Free Base

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356559-20-1

>  <URL> (38)
http://www.selleckchem.com/products/SB-525334.html

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PIK-93

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N/A

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PI3K, VEGFR

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Free Base

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593960-11-3

>  <URL> (39)
http://www.selleckchem.com/products/PIK-93.html

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C10H12FN5O4

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STAT, DNA/RNA Synthesis

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21679-14-1

>  <URL> (40)
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csChFnd80/05132010322D

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>  <Mol_ID> (41)
318

>  <Formula> (41)
C31H29N5O6S

>  <MolWeight> (41)
599.65686

>  <Cat> (41)
S1523

>  <Name> (41)
XL765

>  <Synonyms> (41)
N/A 

>  <Target> (41)
PI3K, mTOR

>  <Form> (41)
Free Base

>  <CAS> (41)
1349796-36-6

>  <URL> (41)
http://www.selleckchem.com/products/XL765(SAR245409).html#

$$$$
AT7867.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (42)
344

>  <Formula> (42)
C20H20ClN3

>  <MolWeight> (42)
337.8459

>  <Cat> (42)
S1558

>  <Name> (42)
AT7867

>  <Synonyms> (42)
N/A

>  <Target> (42)
Akt, S6 kinase

>  <Form> (42)
Free Base

>  <CAS> (42)
857531-00-1

>  <URL> (42)
http://www.selleckchem.com/products/AT7867.html

$$$$
Fasudil HCl.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (43)
352

>  <Formula> (43)
C14H18ClN3O2S

>  <MolWeight> (43)
327.82962

>  <Cat> (43)
S1573

>  <Name> (43)
Fasudil HCl (HA-1077)

>  <Synonyms> (43)
AT-877 

>  <Target> (43)
ROCK

>  <Form> (43)
Hydrochloride

>  <CAS> (43)
105628-07-7

>  <URL> (43)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (44)
353

>  <Formula> (44)
C31H37N5O3

>  <MolWeight> (44)
527.65718

>  <Cat> (44)
S1574

>  <Name> (44)
BIRB 796 (Doramapimod)

>  <Synonyms> (44)
N/A

>  <Target> (44)
p38 MAPK

>  <Form> (44)
Free Base

>  <CAS> (44)
285983-48-4

>  <URL> (44)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Semagacestat.cdx
csChFnd80/05132010322D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    2.4207    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2404    2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5520    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3312    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5103    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (45)
358

>  <Formula> (45)
C19H27N3O4

>  <MolWeight> (45)
361.43538

>  <Cat> (45)
S1594

>  <Name> (45)
Semagacestat (LY450139)

>  <Synonyms> (45)
LY-450139, LY450139

>  <Target> (45)
Gamma-secretase

>  <Form> (45)
Free Base

>  <CAS> (45)
425386-60-3

>  <URL> (45)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$

csChFnd80/05132010322D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    7.6498  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -13.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -11.8902    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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 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (46)
360

>  <Formula> (46)
C27H30Cl2F2N6O

>  <MolWeight> (46)
563.4695064

>  <Cat> (46)
S2686

>  <Name> (46)
NVP-BSK805 2HCl

>  <Synonyms> (46)
N/A

>  <Target> (46)
JAK

>  <Form> (46)
HCl

>  <CAS> (46)
1092499-93-8 (free base)

>  <URL> (46)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/05132010322D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 17 21  1  1  0  0  0
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 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (47)
368

>  <Formula> (47)
C29H35NO2

>  <MolWeight> (47)
429.5937

>  <Cat> (47)
S2606

>  <Name> (47)
Mifepristone (Mifeprex)

>  <Synonyms> (47)
RU-486, Mifegyne 

>  <Target> (47)
Estrogen/progestogen Receptor

>  <Form> (47)
Free Base

>  <CAS> (47)
84371-65-3

>  <URL> (47)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
Artesunate.cdx
csChFnd80/05132010322D

 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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  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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 16  3  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (48)
391

>  <Formula> (48)
C19H28O8

>  <MolWeight> (48)
384.42082

>  <Cat> (48)
S2265

>  <Name> (48)
Artesunate

>  <Synonyms> (48)
N/A

>  <Target> (48)
STAT

>  <Form> (48)
Free Base

>  <CAS> (48)
88495-63-0

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

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/05132010322D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (49)
396

>  <Formula> (49)
C20H28O2

>  <MolWeight> (49)
300.43512

>  <Cat> (49)
S1653

>  <Name> (49)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (49)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (49)
Retinoid Receptor

>  <Form> (49)
Free Base

>  <CAS> (49)
302-79-4

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

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/05132010322D

 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
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M  END
>  <Mol_ID> (50)
434

>  <Formula> (50)
C19H16ClNO4

>  <MolWeight> (50)
357.78764

>  <Cat> (50)
S1723

>  <Name> (50)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (50)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (50)
COX

>  <Form> (50)
Free Base

>  <CAS> (50)
53-86-1

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

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/05132010322D

 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
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    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (51)
459

>  <Formula> (51)
C8H12N4O5

>  <MolWeight> (51)
244.20468

>  <Cat> (51)
S1782

>  <Name> (51)
Azacitidine (Vidaza)

>  <Synonyms> (51)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (51)
DNA/RNA Synthesis

>  <Form> (51)
Free Base

>  <CAS> (51)
320-67-2

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

$$$$
Baricitinib.cdx
csChFnd80/05132010322D

 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
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    3.7634    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> (52)
472

>  <Formula> (52)
C16H17N7O2S

>  <MolWeight> (52)
371.41688

>  <Cat> (52)
S2851

>  <Name> (52)
Baricitinib (LY3009104)

>  <Synonyms> (52)
INCB 28050

>  <Target> (52)
JAK

>  <Form> (52)
Free Base

>  <CAS> (52)
1187594-09-7

>  <URL> (52)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
clemastine fumarate.cdx
csChFnd80/05132010322D

 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
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M  END
>  <Mol_ID> (53)
479

>  <Formula> (53)
C25H30ClNO5

>  <MolWeight> (53)
459.9624

>  <Cat> (53)
S1847

>  <Name> (53)
Clemastine Fumarate

>  <Synonyms> (53)
Tavist, Agasten 

>  <Target> (53)
Histamine Receptor

>  <Form> (53)
Fumarate

>  <CAS> (53)
14976-57-9

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

$$$$
Methylthiouracil.cdx
csChFnd80/05132010322D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (54)
481

>  <Formula> (54)
C5H6N2OS

>  <MolWeight> (54)
142.17894

>  <Cat> (54)
S3138

>  <Name> (54)
Methylthiouracil

>  <Synonyms> (54)
N/A

>  <Target> (54)
Others

>  <Form> (54)
Free Base

>  <CAS> (54)
20547

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/05132010322D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (55)
486

>  <Formula> (55)
C4H12ClN5

>  <MolWeight> (55)
165.62458

>  <Cat> (55)
S1950

>  <Name> (55)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (55)
Glucophage, Riomet, Diabex

>  <Target> (55)
Others

>  <Form> (55)
Hydrochloride

>  <CAS> (55)
1115-70-4

>  <URL> (55)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Miconazole nitrate.cdx
csChFnd80/05132010322D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5248    1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373    2.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7373    3.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9455    1.6212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 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 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> (56)
488

>  <Formula> (56)
C18H15Cl4N3O4

>  <MolWeight> (56)
479.1414

>  <Cat> (56)
S1956

>  <Name> (56)
Miconazole nitrate

>  <Synonyms> (56)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (56)
Antifection

>  <Form> (56)
Nitrate 

>  <CAS> (56)
22832-87-7

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

$$$$
Tangeretin.cdx
csChFnd80/05132010322D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (57)
507

>  <Formula> (57)
C20H20O7

>  <MolWeight> (57)
372.3686

>  <Cat> (57)
S2363

>  <Name> (57)
Tangeretin (Tangeritin)

>  <Synonyms> (57)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (57)
ROS

>  <Form> (57)
Free Base

>  <CAS> (57)
481-53-8

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

$$$$
Indirubin.cdx
csChFnd80/05132010322D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (58)
527

>  <Formula> (58)
C16H10N2O2

>  <MolWeight> (58)
262.2628

>  <Cat> (58)
S2386

>  <Name> (58)
Indirubin

>  <Synonyms> (58)
N/A

>  <Target> (58)
GSK-3

>  <Form> (58)
Free Base

>  <CAS> (58)
479-41-4 

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

$$$$
CHIR-98014.cdx
csChFnd80/05132010322D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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252935-94-7

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TGF-beta/Smad

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Free Base

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http://www.selleckchem.com/products/gw788388.html

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PI3K, mTOR

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Maleate

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1245537-68-1

>  <URL> (61)
http://www.selleckchem.com/products/nvp-bgt226.html

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PI3K 

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Free Base

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371942-69-7

>  <URL> (62)
http://www.selleckchem.com/products/ym201636.html

$$$$
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M  END
>  <Mol_ID> (63)
559

>  <Formula> (63)
C25H30ClI2NO3

>  <MolWeight> (63)
681.77254

>  <Cat> (63)
S1979

>  <Name> (63)
Amiodarone HCl

>  <Synonyms> (63)
N/A

>  <Target> (63)
Potassium Channel

>  <Form> (63)
Hydrochloride

>  <CAS> (63)
19774-82-4

>  <URL> (63)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
3-Methyladenine.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (64)
562

>  <Formula> (64)
C6H7N5

>  <MolWeight> (64)
149.15328

>  <Cat> (64)
S2767

>  <Name> (64)
3-Methyladenine (3-MA)

>  <Synonyms> (64)
3-MA

>  <Target> (64)
PI3K

>  <Form> (64)
Free Base

>  <CAS> (64)
5142-23-4

>  <URL> (64)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
RG108.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (65)
570

>  <Formula> (65)
C19H14N2O4

>  <MolWeight> (65)
334.32546

>  <Cat> (65)
S2821

>  <Name> (65)
RG108

>  <Synonyms> (65)
N/A 

>  <Target> (65)
Transferases

>  <Form> (65)
Free Base

>  <CAS> (65)
48208-26-0

>  <URL> (65)
http://www.selleckchem.com/products/rg108.html

$$$$
CUDC-907.cdx
csChFnd80/05132010322D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (66)
573

>  <Formula> (66)
C23H24N8O4S

>  <MolWeight> (66)
508.55286

>  <Cat> (66)
S2759

>  <Name> (66)
CUDC-907

>  <Synonyms> (66)
N/A

>  <Target> (66)
HDAC, PI3K

>  <Form> (66)
Free Base

>  <CAS> (66)
1339928-25-4

>  <URL> (66)
http://www.selleckchem.com/products/cudc-907.html

$$$$
SB505124.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (67)
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JAK

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1257704-57-6

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625

>  <Formula> (76)
C15H10O7

>  <MolWeight> (76)
302.2357

>  <Cat> (76)
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>  <Name> (76)
Quercetin (Sophoretin)

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Meletin, Quercetine

>  <Target> (76)
PI3K, PKC, Src, Sirtuin

>  <Form> (76)
Free Base

>  <CAS> (76)
117-39-5

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

$$$$
LDE225.cdx
csChFnd80/05132010322D

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653

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C26H26F3N3O3

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LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (77)
N/A 

>  <Target> (77)
Smoothened

>  <Form> (77)
Free Base

>  <CAS> (77)
956697-53-3

>  <URL> (77)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Daphnetin.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (78)
659

>  <Formula> (78)
C9H6O4

>  <MolWeight> (78)
178.14154

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S2554

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Daphnetin

>  <Synonyms> (78)
N/A 

>  <Target> (78)
DNA/RNA Synthesis

>  <Form> (78)
Free Base

>  <CAS> (78)
486-35-1

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

$$$$
LY2784544.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (79)
662

>  <Formula> (79)
C23H25ClFN7O

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S2179

>  <Name> (79)
Gandotinib (LY2784544)

>  <Synonyms> (79)
N/A

>  <Target> (79)
JAK 

>  <Form> (79)
Free Base

>  <CAS> (79)
1229236-86-5

>  <URL> (79)
http://www.selleckchem.com/products/LY2784544.html

$$$$
PIK 293.cdx
csChFnd80/05132010322D

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208255-80-5

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>  <Mol_ID> (85)
720

>  <Formula> (85)
C15H10O5

>  <MolWeight> (85)
270.2369

>  <Cat> (85)
S2295

>  <Name> (85)
Emodin

>  <Synonyms> (85)
N/A

>  <Target> (85)
Dehydrogenase

>  <Form> (85)
Free Base

>  <CAS> (85)
518-82-1

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

$$$$
Hesperetin.cdx
csChFnd80/05132010322D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (86)
731

>  <Formula> (86)
C16H14O6

>  <MolWeight> (86)
302.27876

>  <Cat> (86)
S2308

>  <Name> (86)
Hesperetin

>  <Synonyms> (86)
N/A

>  <Target> (86)
Histamine Receptor

>  <Form> (86)
Free Base

>  <CAS> (86)
520-33-2

>  <URL> (86)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Honokiol.cdx
csChFnd80/05132010322D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (87)
733

>  <Formula> (87)
C18H18O2

>  <MolWeight> (87)
266.33432

>  <Cat> (87)
S2310

>  <Name> (87)
Honokiol

>  <Synonyms> (87)
N/A

>  <Target> (87)
Akt, MEK

>  <Form> (87)
Free Base

>  <CAS> (87)
35354-74-6

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

$$$$
Myricitrin.cdx
csChFnd80/05132010322D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (88)
746

>  <Formula> (88)
C21H20O12

>  <MolWeight> (88)
464.3763

>  <Cat> (88)
S2327

>  <Name> (88)
Myricitrin (Myricitrine)

>  <Synonyms> (88)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (88)
PKC

>  <Form> (88)
Free Base

>  <CAS> (88)
17912-87-7

>  <URL> (88)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Curcumol.cdx
csChFnd80/05132010322D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (89)
772

>  <Formula> (89)
C15H24O2

>  <MolWeight> (89)
236.34986

>  <Cat> (89)
S2407

>  <Name> (89)
Curcumol

>  <Synonyms> (89)
N/A

>  <Target> (89)
JAK

>  <Form> (89)
Free Base

>  <CAS> (89)
4871-97-0

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

$$$$
LY 411575.cdx
csChFnd80/05132010322D

 35 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (90)
794

>  <Formula> (90)
C26H23F2N3O4

>  <MolWeight> (90)
479.4753264

>  <Cat> (90)
S2714

>  <Name> (90)
LY411575

>  <Synonyms> (90)
N/A 

>  <Target> (90)
Gamma-secretase

>  <Form> (90)
Free Base

>  <CAS> (90)
209984-57-6

>  <URL> (90)
http://www.selleckchem.com/products/ly-411575.html

$$$$
TG1012009.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (91)
797

>  <Formula> (91)
C26H35N7O2S

>  <MolWeight> (91)
509.6668

>  <Cat> (91)
S2692

>  <Name> (91)
TG101209

>  <Synonyms> (91)
N/A

>  <Target> (91)
Flt, JAK, c-RET

>  <Form> (91)
Free Base

>  <CAS> (91)
936091-14-4

>  <URL> (91)
http://www.selleckchem.com/products/tg101209.html

$$$$
GSK2126458.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (92)
812

>  <Formula> (92)
C25H17F2N5O3S

>  <MolWeight> (92)
505.4959864

>  <Cat> (92)
S2658

>  <Name> (92)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (92)
N/A 

>  <Target> (92)
PI3K, mTOR

>  <Form> (92)
Free Base

>  <CAS> (92)
1086062-66-9 

>  <URL> (92)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
CP-690550 citrate.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (93)
841

>  <Formula> (93)
C22H28N6O8

>  <MolWeight> (93)
504.49312

>  <Cat> (93)
S5001

>  <Name> (93)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (93)
N/A 

>  <Target> (93)
JAK

>  <Form> (93)
Citrate

>  <CAS> (93)
540737-29-9

>  <URL> (93)
http://www.selleckchem.com/products/CP-690550.html

$$$$
CAL-1011.cdx
csChFnd80/05132010322D

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900185-02-6

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122320-73-4

>  <URL> (96)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

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M  END
>  <Mol_ID> (107)
915

>  <Formula> (107)
C33H32N4O4

>  <MolWeight> (107)
548.63158

>  <Cat> (107)
S2662

>  <Name> (107)
ICG-001

>  <Synonyms> (107)
N/A

>  <Target> (107)
Wnt/beta-catenin

>  <Form> (107)
Free Base

>  <CAS> (107)
780757-88-2

>  <URL> (107)
http://www.selleckchem.com/products/icg-001.html

$$$$
Geldanamycin.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (108)
923

>  <Formula> (108)
C29H40N2O9

>  <MolWeight> (108)
560.6359

>  <Cat> (108)
S2713

>  <Name> (108)
Geldanamycin

>  <Synonyms> (108)
N/A

>  <Target> (108)
HSP

>  <Form> (108)
Free Base

>  <CAS> (108)
30562-34-6

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

$$$$
YO 01027.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (109)
929

>  <Formula> (109)
C26H23F2N3O3

>  <MolWeight> (109)
463.4759264

>  <Cat> (109)
S2711

>  <Name> (109)
YO-01027 (Dibenzazepine)

>  <Synonyms> (109)
N/A

>  <Target> (109)
Gamma-secretase

>  <Form> (109)
Free Base

>  <CAS> (109)
209984-56-5

>  <URL> (109)
http://www.selleckchem.com/products/yo-01027.html

$$$$
TG101348.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (110)
933

>  <Formula> (110)
C27H36N6O3S

>  <MolWeight> (110)
524.67814

>  <Cat> (110)
S2736

>  <Name> (110)
Fedratinib (SAR302503, TG101348)

>  <Synonyms> (110)
N/A

>  <Target> (110)
JAK 

>  <Form> (110)
Free Base

>  <CAS> (110)
936091-26-8

>  <URL> (110)
http://www.selleckchem.com/products/tg-101348.html

$$$$
CH2132799.cdx
csChFnd80/05132010322D

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1194044-20-6

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137-58-6

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

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TPCA-1.cdx
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IKK

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507475-17-4

>  <URL> (117)
http://www.selleckchem.com/products/tpca-1.html

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AZD 6482.cdx
csChFnd80/05132010322D

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1063

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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> (118)
1173900-33-8

>  <URL> (118)
http://www.selleckchem.com/products/azd6482.html

$$$$
Tideglusib.cdx
csChFnd80/05132010322D

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865854-05-3 

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

$$$$
Ascorbic acid.cdx
csChFnd80/05132010322D

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Free Base

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50-81-7

>  <URL> (120)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

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StemRegenin 1.cdx
csChFnd80/05132010322D

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AhR

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Free Base

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1227633-49-9

>  <URL> (121)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
WHI-P154.cdx
csChFnd80/05132010322D

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JAK, EGFR

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Free Base

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211555-04-3

>  <URL> (122)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/05132010322D

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C22H34O7

>  <MolWeight> (123)
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Forskolin

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Coleonol

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cAMP

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Free Base

>  <CAS> (123)
66575-29-9

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

$$$$
Pirfenidone.cdx
csChFnd80/05132010322D

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Pirfenidone

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N/A

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TGF-beta/Smad

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Free Base

>  <CAS> (124)
53179-13-8

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

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BI-D1870.cdx
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501437-28-1

>  <URL> (125)
http://www.selleckchem.com/products/bi-d1870.html

$$$$
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JAK

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Free Base

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941685-37-6

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

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Go 6983

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N/A

>  <Target> (127)
PKC

>  <Form> (127)
Free Base

>  <CAS> (127)
133053-19-7

>  <URL> (127)
http://www.selleckchem.com/products/go-6983.html

$$$$
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GSK-3

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Free Base

>  <CAS> (128)
327036-89-5 

>  <URL> (128)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
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csChFnd80/05132010322D

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>  <Mol_ID> (129)
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>  <Formula> (129)
C20H22BrCl2N3O2S

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>  <Name> (129)
H 89 2HCl

>  <Synonyms> (129)
N/A

>  <Target> (129)
S6 Kinase

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Dihydrochloride

>  <CAS> (129)
130964-39-5

>  <URL> (129)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
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M  END
>  <Mol_ID> (130)
1212

>  <Formula> (130)
C24H28O2

>  <MolWeight> (130)
348.47792

>  <Cat> (130)
S2098

>  <Name> (130)
Bexarotene

>  <Synonyms> (130)
N/A

>  <Target> (130)
Retinoid Receptor

>  <Form> (130)
Free Base

>  <CAS> (130)
153559-49-0

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

$$$$
Pifithrin-¦Á.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (131)
1246

>  <Formula> (131)
C16H19BrN2OS

>  <MolWeight> (131)
367.30386

>  <Cat> (131)
S2929

>  <Name> (131)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (131)
N/A

>  <Target> (131)
p53

>  <Form> (131)
HBr

>  <CAS> (131)
63208-82-2

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

$$$$
aicar.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (132)
1257

>  <Formula> (132)
C9H14N4O5

>  <MolWeight> (132)
258.23126

>  <Cat> (132)
S1802

>  <Name> (132)
AICAR (Acadesine)

>  <Synonyms> (132)
AICAR, AICA-riboside

>  <Target> (132)
AMPK

>  <Form> (132)
Free Base

>  <CAS> (132)
2627-69-2

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

$$$$
nifuroxazide.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (133)
1369

>  <Formula> (133)
C12H9N3O5

>  <MolWeight> (133)
275.21696

>  <Cat> (133)
S4182

>  <Name> (133)
Nifuroxazide

>  <Synonyms> (133)
N/A

>  <Target> (133)
STAT

>  <Form> (133)
Free Base

>  <CAS> (133)
965-52-6

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

$$$$
Halcinonide.cdx
csChFnd80/05132010322D

 33 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (134)
1409

>  <Formula> (134)
C24H32ClFO5

>  <MolWeight> (134)
454.9592832

>  <Cat> (134)
S4098

>  <Name> (134)
Halcinonide

>  <Synonyms> (134)
N/A

>  <Target> (134)
Immunology & Inflammation related

>  <Form> (134)
Free Base

>  <CAS> (134)
3093-35-4

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

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (135)
1466

>  <Formula> (135)
C8H7NO2S

>  <MolWeight> (135)
181.21168

>  <Cat> (135)
S2930

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Pifithrin-¦Ì

>  <Synonyms> (135)
NSC 303580, PFT¦Ì

>  <Target> (135)
p53

>  <Form> (135)
Free Base

>  <CAS> (135)
64984-31-2

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

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/05132010322D

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Urbifen, Ansaid, Flurwood, Froben

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COX

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51543-39-6

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

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TTNPB.cdx
csChFnd80/05132010322D

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>  <MolWeight> (137)
348.47792

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>  <Name> (137)
TTNPB

>  <Synonyms> (137)
Ro 13-7410

>  <Target> (137)
Retinoid Receptor

>  <Form> (137)
Free Base

>  <CAS> (137)
71441-28-6

>  <URL> (137)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
PROGRAF (tacrolimus).cdx
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>  <Formula> (138)
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>  <MolWeight> (138)
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>  <Cat> (138)
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Tacrolimus (FK506)

>  <Synonyms> (138)
FR900506

>  <Target> (138)
mTOR

>  <Form> (138)
Free Base

>  <CAS> (138)
104987-11-3

>  <URL> (138)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/05132010322D

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Ruxolitinib (INCB018424)

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>  <Target> (139)
JAK

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Free Base

>  <CAS> (139)
941678-49-5

>  <URL> (139)
http://www.selleckchem.com/products/INCB18424.html

$$$$
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M  END
>  <Mol_ID> (140)
1562

>  <Formula> (140)
C22H18Cl2N8

>  <MolWeight> (140)
465.33792

>  <Cat> (140)
S1263

>  <Name> (140)
CHIR-99021 (CT99021)

>  <Synonyms> (140)
N/A

>  <Target> (140)
GSK-3

>  <Form> (140)
Free Base

>  <CAS> (140)
252917-06-9

>  <URL> (140)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (141)
1690

>  <Formula> (141)
C14H23ClN2O

>  <MolWeight> (141)
270.79822

>  <Cat> (141)
S4667

>  <Name> (141)
Lidocaine hydrochloride

>  <Synonyms> (141)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (141)
Others

>  <Form> (141)
hydrochloride

>  <CAS> (141)
73-78-9

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

$$$$
S4747 Jervine.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (142)
1727

>  <Formula> (142)
C27H39NO3

>  <MolWeight> (142)
425.60346

>  <Cat> (142)
S4747

>  <Name> (142)
Jervine

>  <Synonyms> (142)
11-Ketocyclopamine

>  <Target> (142)
Hedgehog/Smoothened

>  <Form> (142)
Free Base

>  <CAS> (142)
469-59-0

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

$$$$
S4743 Wogonin.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (143)
1734

>  <Formula> (143)
C16H12O5

>  <MolWeight> (143)
284.26348

>  <Cat> (143)
S4743

>  <Name> (143)
Wogonin

>  <Synonyms> (143)
Vogonin

>  <Target> (143)
CDK

>  <Form> (143)
Free Base

>  <CAS> (143)
632-85-9

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

$$$$
S3616 Asiaticoside.cdx
csChFnd80/05132010322D

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    2.0814   10.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.8989    5.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    4.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    4.6038    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.5154    4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   13.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   11.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    9.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    8.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    7.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    6.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 65  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 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
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 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
 32 38  1  6  0  0  0
 34 39  1  0  0  0  0
 34 67  1  6  0  0  0
 35 40  1  0  0  0  0
 41 37  1  1  0  0  0
 39 42  1  0  0  0  0
 39 43  1  1  0  0  0
 40 44  1  6  0  0  0
 40 42  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 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
 56 59  1  6  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 58 62  1  6  0  0  0
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 61 64  1  1  0  0  0
 39 68  1  6  0  0  0
 68 69  1  0  0  0  0
 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (144)
1764

>  <Formula> (144)
C48H78O19

>  <MolWeight> (144)
959.12152

>  <Cat> (144)
S3616

>  <Name> (144)
Asiaticoside

>  <Synonyms> (144)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (144)
Others

>  <Form> (144)
free base

>  <CAS> (144)
16830-15-2

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

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/05132010322D

 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> (145)
1773

>  <Formula> (145)
C9H10O4

>  <MolWeight> (145)
182.1733

>  <Cat> (145)
S3630

>  <Name> (145)
Methyl Vanillate

>  <Synonyms> (145)
N/A

>  <Target> (145)
Wnt/¦Â-Catenin

>  <Form> (145)
free base

>  <CAS> (145)
3943-74-6

>  <URL> (145)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/05132010322D

 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> (146)
1789

>  <Formula> (146)
C11H8O3

>  <MolWeight> (146)
188.17942

>  <Cat> (146)
S3661

>  <Name> (146)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (146)
N/A

>  <Target> (146)
PKC

>  <Form> (146)
free base

>  <CAS> (146)
2348-82-5

>  <URL> (146)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/05132010322D

 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
    0.0000    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.7559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 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> (147)
1894

>  <Formula> (147)
C19H20O5

>  <MolWeight> (147)
328.3591

>  <Cat> (147)
S3819

>  <Name> (147)
Decursinol angelate

>  <Synonyms> (147)
N/A

>  <Target> (147)
PKC

>  <Form> (147)
free base

>  <CAS> (147)
130848-06-5

>  <URL> (147)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/05132010322D

 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> (148)
1911

>  <Formula> (148)
C21H20O12

>  <MolWeight> (148)
464.3763

>  <Cat> (148)
S3842

>  <Name> (148)
Isoquercitrin

>  <Synonyms> (148)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (148)
Wnt/¦Â-catenin

>  <Form> (148)
free base

>  <CAS> (148)
482-35-9

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

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/05132010322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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
  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
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  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> (149)
1924

>  <Formula> (149)
C19H24ClNO4

>  <MolWeight> (149)
365.85116

>  <Cat> (149)
S3758

>  <Name> (149)
Sinomenine hydrochloride

>  <Synonyms> (149)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (149)
Immunology & Inflammation

>  <Form> (149)
hydrochloride

>  <CAS> (149)
6080-33-7

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

$$$$
S3783 Echinacoside.cdx
csChFnd80/05132010322D

 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
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    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
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   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
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    1.4000    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  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> (150)
1929

>  <Formula> (150)
C35H46O20

>  <MolWeight> (150)
786.72774

>  <Cat> (150)
S3783

>  <Name> (150)
Echinacoside

>  <Synonyms> (150)
N/A

>  <Target> (150)
Others

>  <Form> (150)
free base

>  <CAS> (150)
82854-37-3

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

$$$$
S3787 Picroside I.cdx
csChFnd80/05132010322D

 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
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   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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  6  9  1  6  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  6  0  0  0
  8 11  1  6  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  1  0  0  0
 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  0  0  0  0
  5 27  1  0  0  0  0
 14 28  1  6  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (151)
1932

>  <Formula> (151)
C24H28O11

>  <MolWeight> (151)
492.47252

>  <Cat> (151)
S3787

>  <Name> (151)
Picroside I

>  <Synonyms> (151)
6'-Cinnamoylcatalpol

>  <Target> (151)
Antifection

>  <Form> (151)
free base

>  <CAS> (151)
27409-30-9

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

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/05132010322D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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free base

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84687-43-4

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N/A

>  <Target> (153)
TGF-beta/Smad

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Free Base

>  <CAS> (153)
700874-71-1 

>  <URL> (153)
http://www.selleckchem.com/products/ly2109761.html

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>  <Mol_ID> (154)
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>  <Target> (154)
CXCR

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>  <CAS> (154)
155148-31-5

>  <URL> (154)
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N/A

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TGF-beta/Smad

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Free Base

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396129-53-6

>  <URL> (155)
http://www.selleckchem.com/products/ly364947.html

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N/A

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PI3K

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>  <CAS> (156)
925705-73-3

>  <URL> (156)
http://www.selleckchem.com/products/tg-100713.html

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KY02111.cdx
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C18H17ClN2O3S

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KY02111

>  <Synonyms> (157)
N/A

>  <Target> (157)
Wnt/beta-catenin

>  <Form> (157)
Free Base

>  <CAS> (157)
1118807-13-8

>  <URL> (157)
https://www.selleckchem.com/products/ky02111.html

$$$$
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N/A

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Histone Methyltransferase

>  <Form> (158)
Free Base

>  <CAS> (158)
1338466-77-5

>  <URL> (158)
https://www.selleckchem.com/products/epz004777.html

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304909-07-7

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http://www.selleckchem.com/products/sant-1.html

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1342278-01-6

>  <URL> (161)
http://www.selleckchem.com/products/rki-1447.html

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S3868 Harmine.cdx
csChFnd80/05132010322D

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telepathine

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free base

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442-51-3

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

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/05132010322D

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free base

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20426-12-4

>  <URL> (163)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4990 TBHQ.cdx
csChFnd80/05132010322D

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TBHQ

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free base

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1948-33-0

>  <URL> (164)
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$$$$
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csChFnd80/05132010322D

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1637-39-4

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    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
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 10 12  1  0  0  0  0
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 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> (166)
2265

>  <Formula> (166)
C15H12O2

>  <MolWeight> (166)
224.25458

>  <Cat> (166)
S4937

>  <Name> (166)
4'-Hydroxychalcone

>  <Synonyms> (166)
P-Cinnamoylphenol

>  <Target> (166)
Others

>  <Form> (166)
free base

>  <CAS> (166)
2657-25-2

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

$$$$
Sodium valproate.cdx
csChFnd80/05132010322D

 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> (167)
2270

>  <Formula> (167)
C8H15NaO2

>  <MolWeight> (167)
166.19327

>  <Cat> (167)
S1168

>  <Name> (167)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (167)
N/A 

>  <Target> (167)
GABA Receptor, HDAC

>  <CAS> (167)
1069-66-5, 99-66-1 (FREE BASE)

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

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/05132010322D

 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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    6.8666   13.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0382    9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    6.3714    1.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    1.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2001    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4478   15.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6475   12.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2001    1.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1525   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000   16.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4953   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6000   16.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   19.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9905   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2856   10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285    4.1907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6191    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2475   19.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0954   18.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191    3.5811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7999    4.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    8.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   12.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    6.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430   12.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    4.6792    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  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
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  3 10  1  0  0  0  0
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  4 11  1  0  0  0  0
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 10 13  1  0  0  0  0
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 31 24  1  1  0  0  0
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 40 34  1  0  0  0  0
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 19 67  1  6  0  0  0
 48 68  1  6  0  0  0
M  END
>  <Mol_ID> (168)
2273

>  <Formula> (168)
C47H80O18

>  <MolWeight> (168)
933.1273

>  <Cat> (168)
S3785

>  <Name> (168)
Notoginsenoside R1

>  <Synonyms> (168)
Sanchinoside R1

>  <Target> (168)
Others

>  <Form> (168)
free base

>  <CAS> (168)
80418-24-2

>  <URL> (168)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
Isotretinoin.cdx
csChFnd80/05132010322D

 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
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (169)
2283

>  <Formula> (169)
C20H28O2

>  <MolWeight> (169)
300.43512

>  <Cat> (169)
S1379

>  <Name> (169)
Isotretinoin 

>  <Synonyms> (169)
13-cis retinoic acid

>  <Target> (169)
hydroxylase

>  <Form> (169)
free base

>  <CAS> (169)
4759-48-2

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

$$$$
S3810 Scutellarin.cdx
csChFnd80/05132010322D

 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
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C21H18O12

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Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (170)
Others

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free base

>  <CAS> (170)
27740-01-8

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

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untitled.cdx
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C21H46NO4P

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S3056

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Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (171)
N/A

>  <Target> (171)
Akt

>  <Form> (171)
Free Base

>  <CAS> (171)
58066-85-6

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

$$$$
NU7026.cdx
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2304

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C17H15NO3

>  <MolWeight> (172)
281.3059

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NU7026

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N/A

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DNA-PK

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Free Base

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154447-35-5

>  <URL> (172)
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GSK2636771

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>  <Target> (173)
PI3K

>  <Form> (173)
Free Base

>  <CAS> (173)
1372540-25-4

>  <URL> (173)
http://www.selleckchem.com/products/gsk2636771.html

$$$$
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CXCR

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Free Base

>  <CAS> (174)
110078-46-1

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

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csChFnd80/05132010322D

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2343

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N/A

>  <Target> (175)
PI3K

>  <Form> (175)
Free Base

>  <CAS> (175)
1201438-56-3

>  <URL> (175)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/05132010322D

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2351

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C26H21N3O3

>  <MolWeight> (176)
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S7086

>  <Name> (176)
IWR-1-endo

>  <Synonyms> (176)
IWR-1

>  <Target> (176)
Wnt/beta-catenin

>  <Form> (176)
Free Base

>  <CAS> (176)
1127442-82-3

>  <URL> (176)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
STATTIC.cdx
csChFnd80/05132010322D

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2357

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C8H5NO4S

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211.1946

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S7024

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Stattic

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N/A

>  <Target> (177)
STAT

>  <Form> (177)
Free Base

>  <CAS> (177)
19983-44-9

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

$$$$
Butein.cdx
csChFnd80/05132010322D

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2363

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Butein

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N/A

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EGFR

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>  <CAS> (178)
487-52-5

>  <URL> (178)
https://www.selleckchem.com/products/butein.html

$$$$
(-)-Blebbistatin.cdx
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 14 17  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (179)
2371

>  <Formula> (179)
C18H16N2O2

>  <MolWeight> (179)
292.33184

>  <Cat> (179)
S7099

>  <Name> (179)
(-)-Blebbistatin

>  <Synonyms> (179)
N/A

>  <Target> (179)
ATPase

>  <Form> (179)
Free Base

>  <CAS> (179)
856925-71-8

>  <URL> (179)
https://www.selleckchem.com/products/blebbistatin.html

$$$$
untitled.cdx
csChFnd80/05132010322D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2801    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (180)
2378

>  <Formula> (180)
C21H16N6O2S2

>  <MolWeight> (180)
448.52074

>  <Cat> (180)
S1118

>  <Name> (180)
XL147 analogue

>  <Synonyms> (180)
SAR245408

>  <Target> (180)
PI3K 

>  <Form> (180)
Free Base

>  <CAS> (180)
956958-53-5

>  <URL> (180)
http://www.selleckchem.com/products/XL147.html

$$$$
Ellagic acid.cdx
csChFnd80/05132010322D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (181)
2394

>  <Formula> (181)
C14H6O8

>  <MolWeight> (181)
302.19264

>  <Cat> (181)
S1327

>  <Name> (181)
Ellagic acid

>  <Synonyms> (181)
N/A

>  <Target> (181)
Topoisomerases

>  <Form> (181)
Free Base

>  <CAS> (181)
476-66-4

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

$$$$
Ketoconazole.cdx
csChFnd80/05132010322D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (182)
2398

>  <Formula> (182)
C26H28Cl2N4O4

>  <MolWeight> (182)
531.43092

>  <Cat> (182)
S1353

>  <Name> (182)
Ketoconazole

>  <Synonyms> (182)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (182)
P450

>  <Form> (182)
Free Base

>  <CAS> (182)
65277-42-1

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

$$$$
bms-707035.cdx
csChFnd80/05132010322D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    2.9624    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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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (183)
2399

>  <Formula> (183)
C18H11N3O2S

>  <MolWeight> (183)
333.36384

>  <Cat> (183)
S1360

>  <Name> (183)
GSK1059615

>  <Synonyms> (183)
N/A

>  <Target> (183)
PI3K, mTOR

>  <Form> (183)
Free Base

>  <CAS> (183)
958852-01-2

>  <URL> (183)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/05132010322D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2233    4.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9574    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6747    2.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (184)
2403

>  <Formula> (184)
C20H32O5

>  <MolWeight> (184)
352.46508

>  <Cat> (184)
S3003

>  <Name> (184)
Dinoprostone

>  <Form> (184)
free base

>  <CAS> (184)
363-24-6

$$$$
LY2228820.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (185)
2407

>  <Formula> (185)
C26H37FN6O6S2

>  <MolWeight> (185)
612.7369832

>  <Cat> (185)
S1494

>  <Name> (185)
LY2228820

>  <Synonyms> (185)
N/A

>  <Target> (185)
p38 MAPK

>  <Form> (185)
Dimesylate

>  <CAS> (185)
862507-23-1

>  <URL> (185)
http://www.selleckchem.com/products/LY2228820.html

$$$$
Sodium butyrate.cdx
csChFnd80/05132010322D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (186)
2428

>  <Formula> (186)
C4H7NaO2

>  <MolWeight> (186)
110.08695

>  <Cat> (186)
S1999

>  <Name> (186)
Sodium butyrate

>  <Synonyms> (186)
Butyric acid sodium salt

>  <Target> (186)
HDAC

>  <Form> (186)
Sodium Salt

>  <CAS> (186)
156-54-7

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

$$$$
PK-1587.cdx
csChFnd80/05132010322D

 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
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 13  8  1  0  0  0  0
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 18  7  1  0  0  0  0
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M  END
>  <Mol_ID> (187)
2453

>  <Formula> (187)
C32H41N9O4

>  <MolWeight> (187)
615.72584

>  <Cat> (187)
S2628

>  <Name> (187)
PF-05212384 (PKI-587)

>  <Synonyms> (187)
N/A 

>  <Target> (187)
mTOR, PI3K

>  <Form> (187)
Free Base

>  <CAS> (187)
1197160-78-3

>  <URL> (187)
http://www.selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/05132010322D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.5495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 19 25  1  0  0  0  0
  7 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32  7  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (188)
2454

>  <Formula> (188)
C26H24F4N6O

>  <MolWeight> (188)
512.5019728

>  <Cat> (188)
S2157

>  <Name> (188)
Taladegib (LY2940680)

>  <Synonyms> (188)
N/A

>  <Target> (188)
Hedgehog, Smoothened

>  <Form> (188)
Free Base

>  <CAS> (188)
1258861-20-9

>  <URL> (188)
http://www.selleckchem.com/products/ly2940680.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/05132010322D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (189)
2464

>  <Formula> (189)
C19H23Cl2N5O

>  <MolWeight> (189)
408.32482

>  <Cat> (189)
S2582

>  <Name> (189)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (189)
N/A 

>  <Target> (189)
5-HT Receptor

>  <Form> (189)
Hydrochloride

>  <CAS> (189)
25332-39-2 

>  <URL> (189)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/05132010322D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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 17 19  1  0  0  0  0
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 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (190)
2465

>  <Formula> (190)
C23H14Na2O11

>  <MolWeight> (190)
512.3302

>  <Cat> (190)
S1911

>  <Name> (190)
Disodium Cromoglycate

>  <Synonyms> (190)
Gynazole

>  <Target> (190)
Calcium Channel

>  <Form> (190)
Disodium Salt

>  <CAS> (190)
15826-37-6

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

$$$$
Wnt-C59 (C59).cdx
csChFnd80/05132010322D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 13  7  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (191)
2478

>  <Formula> (191)
C25H21N3O

>  <MolWeight> (191)
379.45374

>  <Cat> (191)
S7037

>  <Name> (191)
Wnt-C59 (C59)

>  <Synonyms> (191)
N/A

>  <Target> (191)
Wnt/beta-catenin

>  <Form> (191)
Free Base

>  <CAS> (191)
1243243-89-1

>  <URL> (191)
http://www.selleckchem.com/products/wnt-c59-c59.html

$$$$
Nefopam HCl.cdx
csChFnd80/05132010322D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2481

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C17H20ClNO

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S4180

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Nefopam HCl

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N/A

>  <Target> (192)
Others

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Hydrochloride

>  <CAS> (192)
23327-57-3

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

$$$$
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PF-4989216

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N/A

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PI3K

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Free Base

>  <CAS> (193)
1276553-09-3

>  <URL> (193)
http://www.selleckchem.com/products/pf-4989216.html

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>  <Mol_ID> (194)
2512

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>  <Name> (194)
AZD8186

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N/A

>  <Target> (194)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (194)
Free Base

>  <CAS> (194)
1627494-13-6

>  <URL> (194)
http://www.selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/05132010322D

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2513

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>  <Name> (195)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (195)
dbcAMP

>  <Target> (195)
PKA

>  <Form> (195)
sodium salt

>  <CAS> (195)
16980-89-5

>  <URL> (195)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (196)
2517

>  <Formula> (196)
C10H10BrN5NaO6P

>  <MolWeight> (196)
430.083831

>  <Cat> (196)
S7857

>  <Name> (196)
8-Bromo-cAMP

>  <Synonyms> (196)
N/A

>  <Target> (196)
PKA

>  <Form> (196)
sodium salt

>  <CAS> (196)
76939-46-3

>  <URL> (196)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/05132010322D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  CFW  36 BOND_GSTEREO 5
M  END
>  <Mol_ID> (197)
2520

>  <Formula> (197)
C28H29Cl2N3OS

>  <MolWeight> (197)
526.52036

>  <Cat> (197)
S7779

>  <Name> (197)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (197)
N/A

>  <Target> (197)
Hedgehog/Smoothened

>  <Form> (197)
Hydrochloride

>  <CAS> (197)
912545-86-9

>  <URL> (197)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
FLLL32.cdx
csChFnd80/05132010322D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (198)
2526

>  <Formula> (198)
C28H32O6

>  <MolWeight> (198)
464.55008

>  <Cat> (198)
S7259

>  <Name> (198)
FLLL32

>  <Synonyms> (198)
N/A

>  <Target> (198)
JAK

>  <Form> (198)
Free Base

>  <CAS> (198)
1226895-15-3

>  <URL> (198)
http://www.selleckchem.com/products/flll32.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/05132010322D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (199)
2529

>  <Formula> (199)
C26H44NNaO6S

>  <MolWeight> (199)
521.68543

>  <Cat> (199)
S7896

>  <Name> (199)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (199)
N/A

>  <Target> (199)
Antifection

>  <Form> (199)
sodium salt

>  <CAS> (199)
35807-85-3

>  <URL> (199)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/05132010322D

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>  <Mol_ID> (200)
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>  <Formula> (200)
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>  <Name> (200)
GDC-0032

>  <Synonyms> (200)
RG7604

>  <Target> (200)
PI3K

>  <Form> (200)
Free Base

>  <CAS> (200)
1282512-48-4

>  <URL> (200)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/05132010322D

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>  <Mol_ID> (201)
2533

>  <Formula> (201)
C11H10N2O2S

>  <MolWeight> (201)
234.2743

>  <Cat> (201)
S7914

>  <Name> (201)
Isoxazole 9 (ISX-9)

>  <Synonyms> (201)
N/A

>  <Target> (201)
Others

>  <Form> (201)
Free Base

>  <CAS> (201)
832115-62-5

>  <URL> (201)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
PF-03084014.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (202)
2538

>  <Formula> (202)
C27H41F2N5O

>  <MolWeight> (202)
489.6441464

>  <Cat> (202)
S8018

>  <Name> (202)
PF-03084014 (PF-3084014)

>  <Synonyms> (202)
N/A

>  <Target> (202)
Gamma-secretase

>  <Form> (202)
Free Base

>  <CAS> (202)
1290543-63-3

>  <URL> (202)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$

csChFnd80/05132010322D

 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (203)
2548

>  <Formula> (203)
C17H16N2O3

>  <MolWeight> (203)
296.32054

>  <Cat> (203)
S7667

>  <Name> (203)
SU5402

>  <Synonyms> (203)
N/A

>  <Target> (203)
VEGFR

>  <Form> (203)
Free Base

>  <CAS> (203)
215543-92-3

>  <URL> (203)
http://www.selleckchem.com/products/su5402.html

$$$$
P7C3.cdx
csChFnd80/05132010322D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (204)
2551

>  <Formula> (204)
C21H18Br2N2O

>  <MolWeight> (204)
474.18842

>  <Cat> (204)
S7968

>  <Name> (204)
P7C3

>  <Synonyms> (204)
N/A

>  <Target> (204)
NAMPT

>  <Form> (204)
Free Base

>  <CAS> (204)
301353-96-8

>  <URL> (204)
http://www.selleckchem.com/products/p7c3.html

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (205)
2554

>  <Formula> (205)
C18H12BrN3O3

>  <MolWeight> (205)
398.21018

>  <Cat> (205)
S7915

>  <Name> (205)
BIO-acetoxime

>  <Synonyms> (205)
N/A

>  <Target> (205)
GSK-3

>  <Form> (205)
Free Base

>  <CAS> (205)
667463-85-6

>  <URL> (205)
http://www.selleck.cn/products/bio-acetoxime.html

$$$$
AMG319.cdx
csChFnd80/05132010322D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 11  2  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (206)
2557

>  <Formula> (206)
C21H16FN7

>  <MolWeight> (206)
385.3970432

>  <Cat> (206)
S7813

>  <Name> (206)
AMG319

>  <Synonyms> (206)
N/A

>  <Target> (206)
PI3K

>  <Form> (206)
Free Base

>  <CAS> (206)
1608125-21-8

>  <URL> (206)
http://www.selleckchem.com/products/amg319.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/05132010322D

 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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  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (207)
2570

>  <Formula> (207)
C8H16O2

>  <MolWeight> (207)
144.21144

>  <Cat> (207)
S3944

>  <Name> (207)
Valproic acid

>  <Synonyms> (207)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (207)
HDAC1

>  <Form> (207)
free base

>  <CAS> (207)
99-66-1

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

$$$$
S3788 Carvacrol.cdx
csChFnd80/05132010322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (208)
2585

>  <Formula> (208)
C10H14O

>  <MolWeight> (208)
150.21756

>  <Cat> (208)
S3788

>  <Name> (208)
Carvacrol

>  <Synonyms> (208)
cymophenol

>  <Target> (208)
Others

>  <Form> (208)
free base

>  <CAS> (208)
499-75-2

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

$$$$
Minocycline hydrochloride.cdx
csChFnd80/05132010322D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (209)
2608

>  <Formula> (209)
C23H28ClN3O7

>  <MolWeight> (209)
493.93732

>  <Cat> (209)
S4226

>  <Name> (209)
Minocycline HCl

>  <Synonyms> (209)
N/A

>  <Target> (209)
Antifectio

>  <Form> (209)
Hydrochloride

>  <CAS> (209)
13614-98-7

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

$$$$
AZD1080.cdx
csChFnd80/05132010322D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (210)
2610

>  <Formula> (210)
C19H18N4O2

>  <MolWeight> (210)
334.37182

>  <Cat> (210)
S7145

>  <Name> (210)
AZD1080

>  <Synonyms> (210)
N/A

>  <Target> (210)
GSK-3

>  <Form> (210)
Free Base

>  <CAS> (210)
612487-72-6

>  <URL> (210)
http://www.selleckchem.com/products/azd1080.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/05132010322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (211)
2617

>  <Formula> (211)
C15H11ClN2OS

>  <MolWeight> (211)
302.77864

>  <Cat> (211)
S7176

>  <Name> (211)
SKI II

>  <Synonyms> (211)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (211)
S1P Receptor

>  <Form> (211)
Free Base

>  <CAS> (211)
312636-16-1

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

$$$$
purmorphamine.cdx
csChFnd80/05132010322D

 39 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (212)
2620

>  <Formula> (212)
C31H32N6O2

>  <MolWeight> (212)
520.62478

>  <Cat> (212)
S3042

>  <Name> (212)
Purmorphamine

>  <Synonyms> (212)
N/A

>  <Target> (212)
Hedgehog/Smoothened

>  <Form> (212)
Free Base

>  <CAS> (212)
483367-10-8

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

$$$$
brefeldin A.cdx
csChFnd80/05132010322D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (213)
2622

>  <Formula> (213)
C16H24O4

>  <MolWeight> (213)
280.35936

>  <Cat> (213)
S7046

>  <Name> (213)
Brefeldin A 

>  <Synonyms> (213)
BFA

>  <Target> (213)
ATPase

>  <Form> (213)
Free Base

>  <CAS> (213)
20350-15-6

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

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/05132010322D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (214)
2628

>  <Formula> (214)
C16H10BrN3O2

>  <MolWeight> (214)
356.1735

>  <Cat> (214)
S7198

>  <Name> (214)
BIO

>  <Synonyms> (214)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (214)
GSK-3

>  <Form> (214)
Free Base

>  <CAS> (214)
667463-62-9

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

$$$$
OAC1.cdx
csChFnd80/05132010322D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (215)
2631

>  <Formula> (215)
C14H11N3O

>  <MolWeight> (215)
237.25664

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S7217

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OAC1

>  <Synonyms> (215)
Oct4-activating Compound 1

>  <Target> (215)
Others

>  <Form> (215)
Free Base

>  <CAS> (215)
300586-90-7

>  <URL> (215)
http://www.selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/05132010322D

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>  <Mol_ID> (216)
2632

>  <Formula> (216)
C17H13N5

>  <MolWeight> (216)
287.31862

>  <Cat> (216)
S7223

>  <Name> (216)
RepSox

>  <Synonyms> (216)
E-616452, SJN 2511

>  <Target> (216)
TGF-beta/Smad

>  <Form> (216)
Free Base

>  <CAS> (216)
446859-33-2

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

$$$$
AZD2858.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (217)
2635

>  <Formula> (217)
C21H23N7O3S

>  <MolWeight> (217)
453.51742

>  <Cat> (217)
S7253

>  <Name> (217)
AZD2858

>  <Synonyms> (217)
N/A

>  <Target> (217)
GSK-3

>  <Form> (217)
Free Base

>  <CAS> (217)
486424-20-8

>  <URL> (217)
http://www.selleckchem.com/products/azd2858.html

$$$$
ZM39923 HCl.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (218)
2637

>  <Formula> (218)
C23H26ClNO

>  <MolWeight> (218)
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>  <Cat> (218)
S8004

>  <Name> (218)
ZM 39923 HCl

>  <Synonyms> (218)
N/A

>  <Target> (218)
JAK

>  <Form> (218)
HCl

>  <CAS> (218)
1021868-92-7

>  <URL> (218)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/05132010322D

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>  <Mol_ID> (219)
2639

>  <Formula> (219)
C12H11N3O

>  <MolWeight> (219)
213.23524

>  <Cat> (219)
S8076

>  <Name> (219)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (219)
N/A

>  <Target> (219)
Dehydrogenase

>  <Form> (219)
Free Base

>  <CAS> (219)
91396-88-2

>  <URL> (219)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (220)
2643

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Ro 31-8220 Mesylate

>  <Synonyms> (220)
Bisindolylmaleimide IX Mesylate

>  <Target> (220)
PKC

>  <Form> (220)
Mesylate

>  <CAS> (220)
138489-18-6

>  <URL> (220)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
CZC24832.cdx
csChFnd80/05132010322D

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CZC24832

>  <Synonyms> (221)
N/A

>  <Target> (221)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (221)
Free Base

>  <CAS> (221)
1159824-67-5

>  <URL> (221)
http://www.selleckchem.com/products/czc24832.html

$$$$
pimozide.cdx
csChFnd80/05132010322D

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2699

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C28H29F2N3O

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pimozide

>  <Synonyms> (222)
N/A

>  <Target> (222)
Others

>  <Form> (222)
Free Base

>  <CAS> (222)
2062-78-4

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

$$$$
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csChFnd80/05132010322D

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2708

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C21H27ClN2S2

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>  <Cat> (223)
S5563

>  <Name> (223)
Thioridazine hydrochloride

>  <Synonyms> (223)
Aldazine, Mellaril

>  <Target> (223)
Others

>  <Form> (223)
hydrochloride 

>  <CAS> (223)
130-61-0

>  <URL> (223)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
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csChFnd80/05132010322D

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1059734-66-5

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945755-56-6

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937272-79-2

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147591-46-6

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http://www.selleckchem.com/products/id-8.html

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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

>  <URL> (229)
http://www.selleckchem.com/products/lgk-974.html

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IWP L6

>  <Synonyms> (230)
Porcn Inhibitor III

>  <Target> (230)
Wnt/beta-catenin

>  <Form> (230)
Free Base

>  <CAS> (230)
1427782-89-5

>  <URL> (230)
http://www.selleckchem.com/products/iwp-l6.html

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>  <Mol_ID> (231)
2754

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GSK-3

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>  <CAS> (231)
487021-52-3

>  <URL> (231)
http://www.selleckchem.com/products/ar-a014418.html

$$$$
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1431985-92-0

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

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313967-18-9

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http://www.selleckchem.com/products/fli-06.html

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LDN193189 HCl

>  <Synonyms> (234)
N/A

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TGF-beta/Smad

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Hydrochloride

>  <CAS> (234)
1062368-62-0

>  <URL> (234)
http://www.selleckchem.com/products/ldn-193189-HCl.html

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676596-65-9

>  <URL> (235)
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1062368-49-3

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838818-26-1

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

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Mdm2

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Free Base

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1364488-67-4

>  <URL> (242)
http://www.selleckchem.com/products/yh239-ee.html

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>  <URL> (243)
http://www.selleckchem.com/products/xmd8-92.html

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Filgotinib£¨GLPG0643)

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JAK

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Free Base

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1206161-97-8

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

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C21H22N6O

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Hedgehog/Smoothened

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Free Base

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1095173-27-5

>  <URL> (254)
http://www.selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
EW-7197.cdx
csChFnd80/05132010322D

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>  <CAS> (255)
1352608-82-2

>  <URL> (255)
http://www.selleckchem.com/products/ew-7197.html

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Kartogenin.cdx
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Kartogenin

>  <Synonyms> (256)
N/A

>  <Target> (256)
TGF-beta/Smad

>  <Form> (256)
Free Base

>  <CAS> (256)
4727-31-5

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

$$$$
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1246560-33-7

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Bisindolylmaleimide I (GF109203X)

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GO 6850

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PKC

>  <Form> (258)
Free Base

>  <CAS> (258)
133052-90-1

>  <URL> (258)
http://www.selleckchem.com/products/gf109203x.html

$$$$
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csChFnd80/05132010322D

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JAK

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>  <CAS> (259)
1369761-01-2

>  <URL> (259)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
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Adenosine Receptor

>  <Form> (260)
Free Base

>  <CAS> (260)
656820-32-5

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

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Piperlongumine

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PPLGM

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ROS,CRM

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Free Base

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20069-09-4

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

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C17H16ClN3O

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Akt

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Free Base

>  <CAS> (262)
1056901-62-2

>  <URL> (262)
http://www.selleckchem.com/products/at13148.html

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955977-50-1

>  <URL> (263)
http://www.selleckchem.com/products/pi-3065.html

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Others

>  <Form> (275)
Free Base

>  <CAS> (275)
301836-43-1

>  <URL> (275)
http://www.selleckchem.com/products/d-4476.html

$$$$
XL147.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (276)
3047

>  <Formula> (276)
C25H25ClN6O4S

>  <MolWeight> (276)
541.0218

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S7645

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Pilaralisib (XL147)

>  <Synonyms> (276)
N/A

>  <Target> (276)
PI3K

>  <Form> (276)
Free Base

>  <CAS> (276)
934526-89-3

>  <URL> (276)
http://www.selleckchem.com/products/pilaralisib-xl147.html

$$$$
BVD-523.cdx
csChFnd80/05132010322D

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3059

>  <Formula> (277)
C21H22Cl2N4O2

>  <MolWeight> (277)
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>  <Cat> (277)
S7854

>  <Name> (277)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (277)
N/A

>  <Target> (277)
ERK

>  <Form> (277)
Free Base

>  <CAS> (277)
869886-67-9

>  <URL> (277)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Dorsomorphin.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (278)
3062

>  <Formula> (278)
C24H25N5O

>  <MolWeight> (278)
399.4882

>  <Cat> (278)
S7840

>  <Name> (278)
Dorsomorphin (Compound C)

>  <Synonyms> (278)
Compound C, BML-275

>  <Target> (278)
AMPK

>  <Form> (278)
Free Base

>  <CAS> (278)
866405-64-3

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

$$$$

csChFnd80/05132010322D

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944118-01-8

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175135-47-4

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3101

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C24H20Cl2FN5O2

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VX-11e

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VTX-11e, Vertex-11e

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ERK

>  <Form> (288)
Free Base

>  <CAS> (288)
896720-20-0

>  <URL> (288)
http://www.selleckchem.com/products/vx-11e.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/05132010322D

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C13H14N6O

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N/A

>  <Target> (289)
PI3K

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Free Base

>  <CAS> (289)
934493-76-2

>  <URL> (289)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
NVP-TNKS656.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (290)
3108

>  <Formula> (290)
C27H34N4O5

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494.58266

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S7238

>  <Name> (290)
NVP-TNKS656

>  <Synonyms> (290)
N/A

>  <Target> (290)
PARP

>  <Form> (290)
Free Base

>  <CAS> (290)
1419949-20-4

>  <URL> (290)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (291)
3113

>  <Formula> (291)
C15H23ClFN3O4S

>  <MolWeight> (291)
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>  <Cat> (291)
S7995

>  <Name> (291)
Ripasudil (K-115)

>  <Synonyms> (291)
N/A

>  <Target> (291)
ROCK

>  <Form> (291)
Hydrochloride dihydrate

>  <CAS> (291)
887375-67-9

>  <URL> (291)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/05132010322D

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>  <Name> (292)
KD025 (SLx-2119)

>  <Synonyms> (292)
N/A

>  <Target> (292)
ROCK

>  <Form> (292)
Free Base

>  <CAS> (292)
911417-87-3

>  <URL> (292)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
STA-21.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (293)
3130

>  <Formula> (293)
C19H14O4

>  <MolWeight> (293)
306.31206

>  <Cat> (293)
S7951

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STA-21

>  <Synonyms> (293)
N/A

>  <Target> (293)
STAT

>  <Form> (293)
Free Base

>  <CAS> (293)
111540-00-2

>  <URL> (293)
http://www.selleckchem.com/products/sta-21.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (294)
3142

>  <Formula> (294)
C19H19ClN4O3

>  <MolWeight> (294)
386.83216

>  <Cat> (294)
S8178

>  <Name> (294)
Wnt agonist 1

>  <Synonyms> (294)
N/A

>  <Target> (294)
Wnt/beta-catenin

>  <Form> (294)
Hydrochloride

>  <CAS> (294)
853220-52-7(free-base)

>  <URL> (294)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
Bay K 8644.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (295)
3146

>  <Formula> (295)
C16H15F3N2O4

>  <MolWeight> (295)
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>  <Cat> (295)
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>  <Name> (295)
Bay K 8644

>  <Synonyms> (295)
N/A

>  <Target> (295)
Calcium Channel

>  <Form> (295)
Free Base

>  <CAS> (295)
71145-03-4

>  <URL> (295)
http://www.selleckchem.com/products/bay-k-8644.html

$$$$
VPS34-IN1.cdx
csChFnd80/05132010322D

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3147

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1383716-33-3

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AZ-6102

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PPAR

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Free Base

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1645286-75-4

>  <URL> (297)
http://www.selleckchem.com/products/az6102.html

$$$$
Kenpaullone.cdx
csChFnd80/05132010322D

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3150

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C16H11BrN2O

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S7917

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Kenpaullone

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N/A

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CDK

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Free Base

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142273-20-9

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

$$$$
Oclacitinib maleate.cdx
csChFnd80/05132010322D

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C19H27N5O6S

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Oclacitinib maleate

>  <Synonyms> (299)
PF-03394197

>  <Target> (299)
JAK

>  <Form> (299)
Free Base

>  <CAS> (299)
1640292-55-2

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

$$$$
Halofuginone.cdx
csChFnd80/05132010322D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Target> (300)
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55837-20-2

>  <URL> (300)
http://www.selleckchem.com/products/halofuginone.html

$$$$
PIK-III.cdx
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ERK

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331001-62-8

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1386874-06-1

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M  END
>  <Mol_ID> (313)
3264

>  <Formula> (313)
C28H28ClN3O3

>  <MolWeight> (313)
489.99322

>  <Cat> (313)
S7959

>  <Name> (313)
SIS3 HCl

>  <Synonyms> (313)
N/A

>  <Target> (313)
TGF-beta/Smad

>  <Form> (313)
hydrochloride

>  <CAS> (313)
521984-48-5

>  <URL> (313)
http://www.selleckchem.com/products/sis3.html

$$$$
MK-4101.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (314)
3265

>  <Formula> (314)
C24H24F5N5O

>  <MolWeight> (314)
493.472276

>  <Cat> (314)
S8200

>  <Name> (314)
MK-4101

>  <Synonyms> (314)
N/A

>  <Target> (314)
Hedgehog/Smoothened

>  <Form> (314)
Free Base

>  <CAS> (314)
935273-79-3

>  <URL> (314)
http://www.selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (315)
3266

>  <Formula> (315)
C12H15N2O11V

>  <MolWeight> (315)
414.1958

>  <Cat> (315)
S8174

>  <Name> (315)
VO-Ohpic trihydrate

>  <Synonyms> (315)
N/A

>  <Target> (315)
Others

>  <Form> (315)
trihydrate

>  <CAS> (315)
476310-60-8

>  <URL> (315)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
KYA1797K.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (316)
3275

>  <Formula> (316)
C17H11KN2O6S2

>  <MolWeight> (316)
442.50734

>  <Cat> (316)
S8327

>  <Name> (316)
KYA1797K

>  <Synonyms> (316)
N/A

>  <Target> (316)
Wnt/beta-catenin

>  <Form> (316)
potassium salt

>  <CAS> (316)
1956356-56-1

>  <URL> (316)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/05132010322D

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3276

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C22H31N9O3

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S7966

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AZD8835

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N/A

>  <Target> (317)
PI3K

>  <Form> (317)
Free Base

>  <CAS> (317)
1620576-64-8

>  <URL> (317)
http://www.selleckchem.com/products/azd8835.html

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BMS-911543.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (318)
3288

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C23H28N8O

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432.52142

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S7144

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BMS-911543

>  <Synonyms> (318)
N/A

>  <Target> (318)
JAK

>  <Form> (318)
Free Base

>  <CAS> (318)
1271022-90-2

>  <URL> (318)
http://www.selleckchem.com/products/bms-911543.html

$$$$
Deguelin.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (319)
3290

>  <Formula> (319)
C23H22O6

>  <MolWeight> (319)
394.41718

>  <Cat> (319)
S8132

>  <Name> (319)
Deguelin

>  <Synonyms> (319)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (319)
Akt

>  <Form> (319)
Free Base

>  <CAS> (319)
522-17-8

>  <URL> (319)
http://www.selleckchem.com/products/deguelin.html

$$$$
Alantolactone.cdx
csChFnd80/05132010322D

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3303

>  <Formula> (320)
C15H20O2

>  <MolWeight> (320)
232.3181

>  <Cat> (320)
S8318

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Alantolactone

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helenin, helenine, Eupatal

>  <Target> (320)
Others

>  <Form> (320)
Free Base

>  <CAS> (320)
546-43-0

>  <URL> (320)
http://www.selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/05132010322D

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3305

>  <Formula> (321)
C14H14N4O3

>  <MolWeight> (321)
286.28596

>  <Cat> (321)
S8320

>  <Name> (321)
SKL2001

>  <Synonyms> (321)
N/A

>  <Target> (321)
Wnt/beta-catenin

>  <Form> (321)
Free Base

>  <CAS> (321)
909089-13-0

>  <URL> (321)
http://www.selleckchem.com/products/skl2001.html

$$$$
GSK269962.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (322)
3315

>  <Formula> (322)
C29H31ClN8O5

>  <MolWeight> (322)
607.06004

>  <Cat> (322)
S7687

>  <Name> (322)
GSK269962 HCl

>  <Synonyms> (322)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (322)
ROCK

>  <Form> (322)
hydrochloride

>  <CAS> (322)
850664-21-0(free base)

>  <URL> (322)
http://www.selleckchem.com/products/gsk269962.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/05132010322D

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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (323)
3323

>  <Formula> (323)
C17H9Cl2N3O2

>  <MolWeight> (323)
358.17826

>  <Cat> (323)
S8249

>  <Name> (323)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (323)
Hedgehog Pathway Inhibitor 4

>  <Target> (323)
Hedgehog/Smoothened

>  <Form> (323)
Free Base

>  <CAS> (323)
302803-72-1

>  <URL> (323)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
GDC-0084.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (324)
3327

>  <Formula> (324)
C18H22N8O2

>  <MolWeight> (324)
382.41968

>  <Cat> (324)
S8163

>  <Name> (324)
GDC-0084

>  <Synonyms> (324)
N/A

>  <Target> (324)
PI3K

>  <Form> (324)
Free Base

>  <CAS> (324)
1382979-44-3

>  <URL> (324)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
XMU-MP-1.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (325)
3341

>  <Formula> (325)
C17H16N6O3S2

>  <MolWeight> (325)
416.47734

>  <Cat> (325)
S8334

>  <Name> (325)
XMU-MP-1

>  <Synonyms> (325)
N/A

>  <Target> (325)
Hippo pathway

>  <Form> (325)
Free Base

>  <URL> (325)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (326)
3342

>  <Formula> (326)
C16H18Cl2N4O

>  <MolWeight> (326)
353.24632

>  <Cat> (326)
S7935

>  <Name> (326)
Y-39983 HCl

>  <Synonyms> (326)
Y-33075 HCl

>  <Target> (326)
ROCK

>  <Form> (326)
dihydrochloride

>  <CAS> (326)
173897-44-4

>  <URL> (326)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/05132010322D

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.4619    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (327)
3346

>  <Formula> (327)
C21H20N2O3S

>  <MolWeight> (327)
380.4601

>  <Cat> (327)
S8448

>  <Name> (327)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (327)
N/A

>  <Target> (327)
ROCK

>  <Form> (327)
Free Base

>  <CAS> (327)
557782-81-7

>  <URL> (327)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
GSK2269557.cdx
csChFnd80/05132010322D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (328)
3353

>  <Formula> (328)
C26H28N6O

>  <MolWeight> (328)
440.54012

>  <Cat> (328)
S7937

>  <Name> (328)
GSK2269557

>  <Synonyms> (328)
Nemiralisib

>  <Target> (328)
PI3K

>  <Form> (328)
Free Base

>  <CAS> (328)
1254036-71-9

>  <URL> (328)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
LY3039478.cdx
csChFnd80/05132010322D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (329)
3356

>  <Formula> (329)
C22H23F3N4O4

>  <MolWeight> (329)
464.4376296

>  <Cat> (329)
S7169

>  <Name> (329)
LY3039478

>  <Synonyms> (329)
N/A

>  <Target> (329)
Gamma-secretase

>  <Form> (329)
Free Base

>  <CAS> (329)
1421438-81-4

>  <URL> (329)
http://www.selleckchem.com/products/ly3039478.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/05132010322D

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C21H25N7O

>  <MolWeight> (330)
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>  <Name> (330)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (330)
N/A

>  <Target> (330)
PI3K

>  <Form> (330)
Free Base

>  <CAS> (330)
1383716-46-8

>  <URL> (330)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
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STAT

>  <Form> (331)
Free Base

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1334493-07-0

>  <URL> (331)
http://www.selleckchem.com/products/bp-1-102.html

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PNU-74654

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N/A

>  <Target> (332)
Wnt/beta-catenin

>  <Form> (332)
Free Base

>  <CAS> (332)
113906-27-7

>  <URL> (332)
http://www.selleckchem.com/products/pnu-74654.html

$$$$
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1456632-41-9

>  <URL> (333)
http://www.selleckchem.com/products/sh5-07.html

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M  END
>  <Mol_ID> (334)
3393

>  <Formula> (334)
C19H15N3O2

>  <MolWeight> (334)
317.3413

>  <Cat> (334)
S7954

>  <Name> (334)
CP21R7 (CP21)

>  <Synonyms> (334)
N/A

>  <Target> (334)
Wnt/beta-catenin

>  <Form> (334)
Free Base

>  <CAS> (334)
125314-13-8

>  <URL> (334)
http://www.selleckchem.com/products/cp21r7-cp21.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/05132010322D

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3395

>  <Formula> (335)
C15H18O2

>  <MolWeight> (335)
230.30222

>  <Cat> (335)
S8291

>  <Name> (335)
Atractylenolide I

>  <Synonyms> (335)
N/A

>  <Target> (335)
Immunology & Inflammation related

>  <Form> (335)
Free Base

>  <CAS> (335)
73069-13-3
73069-13-3

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

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/05132010322D

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A   23
xH2O
M  END
>  <Mol_ID> (336)
3398

>  <Formula> (336)
C14H18ClN3O3RS

>  <MolWeight> (336)
343.82902

>  <Cat> (336)
S8208

>  <Name> (336)
Hydroxyfasudil (HA-1100)HCl

>  <Synonyms> (336)
N/A

>  <Target> (336)
ROCK

>  <Form> (336)
hydrochloride

>  <CAS> (336)
155558-32-0 (HCl salt)

>  <URL> (336)
http://www.selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$
TGR-1202.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (337)
3403

>  <Formula> (337)
C31H24F3N5O3

>  <MolWeight> (337)
571.5491696

>  <Cat> (337)
S8194

>  <Name> (337)
TGR-1202

>  <Synonyms> (337)
Rp-5264

>  <Target> (337)
PI3K

>  <Form> (337)
Free Base

>  <CAS> (337)
1532533-67-7

>  <URL> (337)
http://www.selleckchem.com/products/tgr-1202.html

$$$$
LF3.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (338)
3412

>  <Formula> (338)
C20H24N4O2S2

>  <MolWeight> (338)
416.56016

>  <Cat> (338)
S8474

>  <Name> (338)
LF3

>  <Synonyms> (338)
N/A

>  <Target> (338)
Wnt/beta-catenin

>  <Form> (338)
Free Base

>  <CAS> (338)
664969-54-4

>  <URL> (338)
http://www.selleckchem.com/products/lf3.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/05132010322D

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3414

>  <Formula> (339)
C24H27NO5S

>  <MolWeight> (339)
441.53988

>  <Cat> (339)
S8432

>  <Name> (339)
Troglitazone (CS-045)

>  <Synonyms> (339)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (339)
PPAR

>  <Form> (339)
Free Base

>  <CAS> (339)
97322-87-7

>  <URL> (339)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK180736A.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (340)
3416

>  <Formula> (340)
C19H16FN5O2

>  <MolWeight> (340)
365.3610432

>  <Cat> (340)
S8489

>  <Name> (340)
GSK180736A

>  <Synonyms> (340)
N/A

>  <Target> (340)
ROCK

>  <Form> (340)
Free Base

>  <CAS> (340)
817194-38-0

>  <URL> (340)
http://www.selleckchem.com/products/gsk180736a.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (341)
3421

>  <Formula> (341)
C28H41Cl3N6O2

>  <MolWeight> (341)
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>  <Cat> (341)
S8006

>  <Name> (341)
BIX 01294

>  <Synonyms> (341)
N/A

>  <Target> (341)
Histone Methyltransferase

>  <Form> (341)
trihydrochloride

>  <CAS> (341)
1392399-03-9

>  <URL> (341)
http://www.selleckchem.com/products/bix-01294.html

$$$$
GDC-0326.cdx
csChFnd80/05132010322D

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1282514-88-8

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>  <Target> (343)
Nanog

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free base

>  <CAS> (343)
1129403-56-0

>  <URL> (343)
http://www.selleckchem.com/products/amcasertib-bbi503.html

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N/A

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DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

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1174428-47-7

>  <URL> (344)
http://www.selleckchem.com/products/sf2523.html

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PI3K¦Ã

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1693758-51-8

>  <URL> (345)
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>  <Mol_ID> (346)
3468

>  <Formula> (346)
C19H17N5O3

>  <MolWeight> (346)
363.36998

>  <Cat> (346)
S8581

>  <Name> (346)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (346)
N/A

>  <Target> (346)
PI3K¦Á 

>  <Form> (346)
Free base

>  <CAS> (346)
1268454-23-4

>  <URL> (346)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
HJC0152.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (347)
3472

>  <Formula> (347)
C15H14Cl3N3O4

>  <MolWeight> (347)
406.64836

>  <Cat> (347)
S8561

>  <Name> (347)
HJC0152

>  <Synonyms> (347)
N/A

>  <Target> (347)
STAT3

>  <Form> (347)
hydrochloride

>  <CAS> (347)
1420290-99-8

>  <URL> (347)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (348)
3473

>  <Formula> (348)
C14H11ClN6O3

>  <MolWeight> (348)
346.72854

>  <Cat> (348)
S8596

>  <Name> (348)
Autophinib

>  <Synonyms> (348)
N/A

>  <Target> (348)
autophagy

>  <Form> (348)
free base

>  <CAS> (348)
1644443-47-9

>  <URL> (348)
http://www.selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/05132010322D

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M  END
>  <Mol_ID> (349)
3475

>  <Formula> (349)
C26H29NO5

>  <MolWeight> (349)
435.51216

>  <Cat> (349)
S8441

>  <Name> (349)
LW 6

>  <Synonyms> (349)
N/A

>  <Target> (349)
HIF-1¦Á

>  <Form> (349)
free base

>  <CAS> (349)
934593-90-5

>  <URL> (349)
http://www.selleckchem.com/products/lw-6.html

$$$$
LY3214996.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (350)
3490

>  <Formula> (350)
C22H27N7O2S

>  <MolWeight> (350)
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>  <Cat> (350)
S8534

>  <Name> (350)
LY3214996

>  <Synonyms> (350)
N/A

>  <Target> (350)
ERK1,ERK2

>  <Form> (350)
free base

>  <CAS> (350)
1951483-29-6

>  <URL> (350)
http://www.selleckchem.com/products/ly3214996.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/05132010322D

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>  <Mol_ID> (351)
3497

>  <Formula> (351)
C3H17Na2O11P

>  <MolWeight> (351)
306.113781

>  <Cat> (351)
S3620

>  <Name> (351)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (351)
N/A

>  <Target> (351)
phosphotase

>  <Form> (351)
sodium salt hydrate

>  <CAS> (351)
13408-09-8

>  <URL> (351)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
LYN-1604.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (352)
3512

>  <Formula> (352)
C33H45Cl4N3O2

>  <MolWeight> (352)
657.5413

>  <Cat> (352)
S8597

>  <Name> (352)
LYN-1604

>  <Synonyms> (352)
N/A

>  <Target> (352)
ULK1

>  <Form> (352)
dihydrochloride

>  <CAS> (352)
2088939-99-3(free base)

>  <URL> (352)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (353)
3513

>  <Formula> (353)
C24H25FN6O2

>  <MolWeight> (353)
448.4927032

>  <Cat> (353)
S8644

>  <Name> (353)
GNF-6231

>  <Synonyms> (353)
N/A

>  <Target> (353)
Porcupine

>  <Form> (353)
free base

>  <CAS> (353)
1243245-18-2

>  <URL> (353)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
FM-381.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (354)
3524

>  <Formula> (354)
C24H24N6O2

>  <MolWeight> (354)
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>  <Cat> (354)
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>  <Name> (354)
FM-381

>  <Synonyms> (354)
N/A

>  <Target> (354)
JAK3

>  <Form> (354)
free base

>  <CAS> (354)
No

>  <URL> (354)
http://www.selleckchem.com/products/fm-381.html

$$$$
iCRT3.cdx
csChFnd80/05132010322D

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iCRT3

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free base

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901751-47-1

>  <URL> (355)
http://www.selleckchem.com/products/icrt3.html

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C188-9

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N/A

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STAT3

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free base

>  <CAS> (356)
432001-19-9

>  <URL> (356)
http://www.selleckchem.com/products/c188-9.html

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csChFnd80/05132010322D

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N/A

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free base

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3081-61-6

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

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CA3.cdx
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free base

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300802-28-2

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http://www.selleckchem.com/products/ca3.html

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    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  6  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 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
 27 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (359)
3572

>  <Formula> (359)
C25H25N7O2

>  <MolWeight> (359)
455.5117

>  <Cat> (359)
S7335

>  <Name> (359)
IPI-3063

>  <Synonyms> (359)
N/A

>  <Target> (359)
p110¦Ä

>  <Form> (359)
free base

>  <CAS> (359)
1425043-73-7

>  <URL> (359)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/05132010322D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5820    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (360)
3584

>  <Formula> (360)
C6H6Na3O9P

>  <MolWeight> (360)
322.049511

>  <Cat> (360)
S5115

>  <Name> (360)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (360)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (360)
Others

>  <Form> (360)
sodium salt

>  <CAS> (360)
66170-10-3

>  <URL> (360)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
PF-06651600.cdx
csChFnd80/05132010322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (361)
3587

>  <Formula> (361)
C15H19N5O

>  <MolWeight> (361)
285.34426

>  <Cat> (361)
S8538

>  <Name> (361)
PF-06651600

>  <Synonyms> (361)
N/A

>  <Target> (361)
JAK3 

>  <Form> (361)
free base

>  <CAS> (361)
1792180-81-4

>  <URL> (361)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
NGP 555.cdx
csChFnd80/05132010322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8205    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.5912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    6.4746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    6.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0659    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6353    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5971    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0277    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8506    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5590    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.4390    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
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 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  1  0  0  0  0
 18  9  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (362)
3607

>  <Formula> (362)
C23H23FN4S

>  <MolWeight> (362)
406.5189232

>  <Cat> (362)
S8603

>  <Name> (362)
NGP 555

>  <Synonyms> (362)
N/A

>  <Target> (362)
¦Ã-secretase

>  <Form> (362)
free base

>  <CAS> (362)
1304630-27-0

>  <URL> (362)
http://www.selleckchem.com/products/npg-555.html

$$$$
2-D08.cdx
csChFnd80/05132010322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (363)
3614

>  <Formula> (363)
C15H10O5

>  <MolWeight> (363)
270.2369

>  <Cat> (363)
S8696

>  <Name> (363)
2-D08
2-D08

>  <Synonyms> (363)
2',3',4'-trihydroxy flavone

>  <Target> (363)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (363)
free base

>  <CAS> (363)
144707-18-6

>  <URL> (363)
http://selleckchem.com/products/2-d08.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/05132010322D

 40 45  0  0  0  0  0  0  0  0999 V2000
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    3.7704    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3785    5.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    6.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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3644

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C26H23F4N9O

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>  <Name> (364)
Itacitinib (INCB39110)

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N/A

>  <Target> (364)
JAK

>  <Form> (364)
free base

>  <CAS> (364)
1334298-90-6

>  <URL> (364)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
IWP-O1.cdx
csChFnd80/05132010322D

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3647

>  <Formula> (365)
C26H20N6O

>  <MolWeight> (365)
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>  <Cat> (365)
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>  <Name> (365)
IWP-O1

>  <Synonyms> (365)
N/A

>  <Target> (365)
Wnt/beta-catenin

>  <Form> (365)
free base

>  <CAS> (365)
2074607-48-8

>  <URL> (365)
http://selleckchem.com/products/iwp-O1.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/05132010322D

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3691

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C23H18FN5O2

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415.4197232

>  <Cat> (366)
S8672

>  <Name> (366)
Tenalisib (RP6530)

>  <Synonyms> (366)
N/A

>  <Target> (366)
PI3K

>  <Form> (366)
free base

>  <CAS> (366)
1639417-53-0

>  <URL> (366)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
AS1517499.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (367)
3692

>  <Formula> (367)
C20H20ClN5O2

>  <MolWeight> (367)
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>  <Cat> (367)
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>  <Name> (367)
AS1517499

>  <Synonyms> (367)
N/A

>  <Target> (367)
STAT

>  <Form> (367)
free base

>  <CAS> (367)
919486-40-1

>  <URL> (367)
http://selleckchem.com/products/as1517499.html

$$$$
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csChFnd80/05132010322D

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    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (368)
3734

>  <Formula> (368)
C13H18N2O6

>  <MolWeight> (368)
298.29182

>  <Cat> (368)
S5060

>  <Name> (368)
 Metadoxine

>  <Synonyms> (368)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (368)
Others

>  <Form> (368)
salt

>  <CAS> (368)
74536-44-0

>  <URL> (368)
http://selleckchem.com/products/metadoxine.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/05132010322D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    2.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    4.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (369)
3765

>  <Formula> (369)
C17H21N6O4P

>  <MolWeight> (369)
404.360201

>  <Cat> (369)
S5243

>  <Name> (369)
Ruxolitinib Phosphate

>  <Synonyms> (369)
INCB018424, INC424

>  <Target> (369)
JAK

>  <Form> (369)
phosphate 

>  <CAS> (369)
1092939-17-7

>  <URL> (369)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
bpV (HOpic).cdx
csChFnd80/05132010322D

 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> (370)
3830

>  <Formula> (370)
C6H4K2NO8V

>  <MolWeight> (370)
347.23596

>  <Cat> (370)
S8651

>  <Name> (370)
bpV (HOpic)

>  <Synonyms> (370)
Bisperoxovanadium(HOpic)

>  <Target> (370)
PTEN

>  <Form> (370)
potassium 

>  <CAS> (370)
722494-26-0

>  <URL> (370)
http://selleckchem.com/products/bpv-hopic.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/05132010322D

 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> (371)
3857

>  <Formula> (371)
C3H8NO6P

>  <MolWeight> (371)
185.072481

>  <Cat> (371)
S5137

>  <Name> (371)
O-Phospho-L-serine

>  <Synonyms> (371)
Dexfosfoserine

>  <Target> (371)
GluR

>  <Form> (371)
free base

>  <CAS> (371)
407-41-0

>  <URL> (371)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/05132010322D

 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> (372)
3923

>  <Formula> (372)
C8H6BrN

>  <MolWeight> (372)
196.04394

>  <Cat> (372)
S5439

>  <Name> (372)
5-Bromoindole

>  <Synonyms> (372)
N/A

>  <Target> (372)
GSK-3

>  <Form> (372)
free base

>  <CAS> (372)
10075-50-0

>  <URL> (372)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/05132010322D

 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
   17.1677    7.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2160    9.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    9.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
  4  7  1  0  0  0  0
 15 14  1  1  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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 13 37  1  1  0  0  0
 16 20  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
  1 40  1  6  0  0  0
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  1  6  1  0  0  0  0
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  2  3  1  0  0  0  0
  9 43  1  6  0  0  0
  3  4  1  0  0  0  0
 10 44  1  6  0  0  0
  4  5  1  0  0  0  0
 20 45  1  6  0  0  0
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 21 22  1  0  0  0  0
 30 48  1  6  0  0  0
 22 24  1  0  0  0  0
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 23 24  1  0  0  0  0
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  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
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 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
 53 54  1  0  0  0  0
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 31 55  1  1  0  0  0
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 35 56  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> (373)
3931

>  <Formula> (373)
C42H68O13

>  <MolWeight> (373)
780.98152

>  <Cat> (373)
S5454

>  <Name> (373)
Saikosaponin D

>  <Synonyms> (373)
N/A

>  <Target> (373)
ATPase

>  <Form> (373)
free base

>  <CAS> (373)
20874-52-6

>  <URL> (373)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/05132010322D

 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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    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 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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 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 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> (374)
3934

>  <Formula> (374)
C22H26O11

>  <MolWeight> (374)
466.43524

>  <Cat> (374)
S5457

>  <Name> (374)
Curculigoside

>  <Synonyms> (374)
Curculigoside A

>  <Target> (374)
Immunology & Inflammation related

>  <Form> (374)
free base

>  <CAS> (374)
85643-19-2

>  <URL> (374)
http://selleckchem.com/products/curculigoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/05132010322D

 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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (375)
3941

>  <Formula> (375)
C20H16O5

>  <MolWeight> (375)
336.33804

>  <Cat> (375)
S5464

>  <Name> (375)
Psoralidin

>  <Synonyms> (375)
N/A

>  <Target> (375)
Estrogen/progestogen Receptor

>  <Form> (375)
free base

>  <CAS> (375)
18642-23-4

>  <URL> (375)
http://selleckchem.com/products/psoralidin.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/05132010322D

 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
    7.2861    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  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> (376)
3958

>  <Formula> (376)
C14H8O9

>  <MolWeight> (376)
320.20792

>  <Cat> (376)
S5516

>  <Name> (376)
Ellagic Acid hydrate

>  <Synonyms> (376)
N/A

>  <Target> (376)
Casein Kinase

>  <Form> (376)
monohydrate 

>  <CAS> (376)
 314041-08-2

>  <URL> (376)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5521 Eosin Y Disodium Trihydrate.cdx
csChFnd80/05132010322D

 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
    4.6465    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.6326    1.7148    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
    9.4963    7.4870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.9212    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0652    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    6.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   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
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 21 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (377)
3962

>  <Formula> (377)
C20H6Br4Na2O5

>  <MolWeight> (377)
691.85418

>  <Cat> (377)
S5521

>  <Name> (377)
Eosin Y Disodium

>  <Synonyms> (377)
N/A

>  <Target> (377)
Others

>  <Form> (377)
disodium salt

>  <CAS> (377)
17372-87-1

>  <URL> (377)
http://selleckchem.com/products/eosin-y-disodium.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/05132010322D

 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
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (378)
4027

>  <Formula> (378)
C20H18O6

>  <MolWeight> (378)
354.35332

>  <Cat> (378)
S3934

>  <Name> (378)
Acetyl Resveratrol

>  <Synonyms> (378)
N/A

>  <Target> (378)
Sirt12

>  <Form> (378)
free base

>  <CAS> (378)
42206-94-0

>  <URL> (378)
http://selleckchem.com/products/.html

$$$$
S5265 TBB.cdx
csChFnd80/05132010322D

 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> (379)
4041

>  <Formula> (379)
C6HBr4N3

>  <MolWeight> (379)
434.70824

>  <Cat> (379)
S5265

>  <Name> (379)
TBB

>  <Synonyms> (379)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (379)
Casein Kinase

>  <CAS> (379)
17374-26-4

>  <URL> (379)
http://selleckchem.com/products/tbb.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/05132010322D

 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> (380)
4138

>  <Formula> (380)
C8H8O3

>  <MolWeight> (380)
152.14732

>  <Cat> (380)
S9374

>  <Name> (380)
2',5'-Dihydroxyacetophenone

>  <CAS> (380)
490-78-8

$$$$
S9416 Triptonide.cdx
csChFnd80/05132010322D

 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
    2.2896    2.3919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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> (381)
4164

>  <Formula> (381)
C20H22O6

>  <MolWeight> (381)
358.38508

>  <Cat> (381)
S9416

>  <Name> (381)
Triptonide

>  <Form> (381)
free base

>  <CAS> (381)
38647-11-9

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/05132010322D

 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
    8.4784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (382)
4178

>  <Formula> (382)
C22H34O3

>  <MolWeight> (382)
346.50356

>  <Cat> (382)
S9432

>  <Name> (382)
Ginkgolic Acid

>  <Form> (382)
free base

>  <CAS> (382)
22910-60-7

$$$$

csChFnd80/05132010322D

 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
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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
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  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> (383)
4197

>  <Formula> (383)
C10H14N4O2

>  <MolWeight> (383)
222.24376

>  <Cat> (383)
S5836

>  <Name> (383)
IBMX

>  <Synonyms> (383)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (383)
PDE

>  <Form> (383)
Free Base

>  <CAS> (383)
28822-58-4

>  <URL> (383)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/05132010322D

 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
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    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> (384)
4224

>  <Formula> (384)
C6H6Br6

>  <MolWeight> (384)
557.53584

>  <Cat> (384)
S5902

>  <Name> (384)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (384)
NSC7908

>  <Target> (384)
JAK

>  <Form> (384)
Free Base

>  <CAS> (384)
1837-91-8

>  <URL> (384)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/05132010322D

 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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   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> (385)
4225

>  <Formula> (385)
C16H15N3O3

>  <MolWeight> (385)
297.3086

>  <Cat> (385)
S5903

>  <Name> (385)
JANEX-1

>  <Synonyms> (385)
WHI-P131

>  <Target> (385)
JAK

>  <Form> (385)
Free Base

>  <CAS> (385)
202475-60-3

>  <URL> (385)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/05132010322D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    8.5243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9368    4.1992    0.0000 Br  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
  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 15  1  0  0  0  0
 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> (386)
4226

>  <Formula> (386)
C16H13Br2N3O3

>  <MolWeight> (386)
455.10072

>  <Cat> (386)
S5904

>  <Name> (386)
WHI-P97

>  <Synonyms> (386)
N/A

>  <Target> (386)
JAK

>  <Form> (386)
Free Base

>  <CAS> (386)
211555-05-4

>  <URL> (386)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/05132010322D

 18 20  0  0  0  0  0  0  0  0999 V2000
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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> (387)
4235

>  <Formula> (387)
C15H12N2O

>  <MolWeight> (387)
236.26858

>  <Cat> (387)
S5915

>  <Name> (387)
OAC2

>  <Synonyms> (387)
N/A

>  <Target> (387)
Others

>  <Form> (387)
Free Base

>  <CAS> (387)
6019-39-2

>  <URL> (387)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/05132010322D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3327    5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3227    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0473    6.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0373    4.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
  7 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 22  1  0  0  0  0
 11 16  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (388)
4237

>  <Formula> (388)
C22H23N5O2

>  <MolWeight> (388)
389.45032

>  <Cat> (388)
S5917

>  <Name> (388)
Solcitinib

>  <Synonyms> (388)
GLPG0778, GSK2586184

>  <Target> (388)
JAK

>  <Form> (388)
Free Base

>  <CAS> (388)
1206163-45-2

>  <URL> (388)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/05132010322D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   13.6673    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0922    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3047    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  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> (389)
4239

>  <Formula> (389)
C18H22ClN5S

>  <MolWeight> (389)
375.91878

>  <Cat> (389)
S5919

>  <Name> (389)
KHS101 hydrochloride

>  <Synonyms> (389)
N/A

>  <Target> (389)
Microtubule Associat

>  <Form> (389)
hydrochloride

>  <CAS> (389)
1784282-12-7

>  <URL> (389)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/05132010322D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  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> (390)
4256

>  <Formula> (390)
C16H11Cl2FO2

>  <MolWeight> (390)
325.1617432

>  <Cat> (390)
S7323

>  <Name> (390)
CHF 5074

>  <Synonyms> (390)
N/A

>  <Target> (390)
Gamma-secretase

>  <Form> (390)
Free Base

>  <CAS> (390)
749269-83-8

>  <URL> (390)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/05132010322D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (391)
4262

>  <Formula> (391)
C23H14ClF3N6O

>  <MolWeight> (391)
482.8450696

>  <Cat> (391)
S8560

>  <Name> (391)
Seletalisib (UCB-5857)

>  <Synonyms> (391)
N/A

>  <Target> (391)
PI3K

>  <Form> (391)
Free Base

>  <CAS> (391)
1362850-20-1

>  <URL> (391)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/05132010322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  7  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 14 25  1  0  0  0  0
 12 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (392)
4276

>  <Formula> (392)
C17H20F3N7O2

>  <MolWeight> (392)
411.3816096

>  <Cat> (392)
S8738

>  <Name> (392)
Bimiralisib (PQR309)

>  <Synonyms> (392)
N/A

>  <Target> (392)
PI3K

>  <Form> (392)
Free Base

>  <CAS> (392)
1225037-39-7

>  <URL> (392)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/05132010322D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (393)
4282

>  <Formula> (393)
C21H25F3N6O2

>  <MolWeight> (393)
450.4574096

>  <Cat> (393)
S8752

>  <Name> (393)
leniolisib(CDZ 173)

>  <Synonyms> (393)
N/A

>  <Target> (393)
PI3K

>  <Form> (393)
Free Base

>  <CAS> (393)
1354690-24-6

>  <URL> (393)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

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505.5455632

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Adavivint (SM04690)

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N/A

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Wnt/beta-catenin

>  <Form> (394)
Free Base

>  <CAS> (394)
1467093-03-3

>  <URL> (394)
http://www.selleckchem.com/products/adavivint.html

$$$$
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csChFnd80/05132010322D

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4297

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C29H39NO9

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S9015

>  <Name> (395)
Homoharringtonine

>  <CAS> (395)
26833-87-4

$$$$
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csChFnd80/05132010322D

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free base

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28808-62-0

$$$$
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csChFnd80/05132010322D

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>  <Formula> (397)
C23H28O7

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>  <CAS> (397)
31008-18-1

$$$$

csChFnd80/05132010322D

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4453

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C16H11N3O2

>  <MolWeight> (398)
277.27744

>  <Cat> (398)
S2009

>  <Name> (398)
Indirubin-3'-monoxime

>  <Synonyms> (398)
Indirubin-3'-oxime

>  <Target> (398)
CDK

>  <Form> (398)
Free Base

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160807-49-8

>  <URL> (398)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$

csChFnd80/05132010322D

 25 27  0  0  0  0  0  0  0  0999 V2000
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4493

>  <Formula> (399)
C19H21N3O2S

>  <MolWeight> (399)
355.45394

>  <Cat> (399)
S2070

>  <Name> (399)
ISCK03

>  <Synonyms> (399)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (399)
c-Kit

>  <Form> (399)
Free Base

>  <CAS> (399)
945526-43-2

>  <URL> (399)
http://www.selleck.cn/products/isck03.html

$$$$
S9288 Casticin.cdx
csChFnd80/05132010322D

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>  <Mol_ID> (400)
4505

>  <Formula> (400)
C19H18O8

>  <MolWeight> (400)
374.34142

>  <Cat> (400)
S9288

>  <Name> (400)
Casticin

>  <Form> (400)
free base

>  <CAS> (400)
479-91-4

$$$$

csChFnd80/05132010322D

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>  <Mol_ID> (401)
4726

>  <Formula> (401)
C13H21N5O

>  <MolWeight> (401)
263.33874

>  <Cat> (401)
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>  <Name> (401)
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>  <Synonyms> (401)
N/A

>  <Target> (401)
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>  <Form> (401)
Free Base

>  <CAS> (401)
85371-64-8

>  <URL> (401)
http://www.selleckchem.com/products/pinacidil.html

$$$$

csChFnd80/05132010322D

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 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> (402)
4745

>  <Formula> (402)
C29H37N7O5S

>  <MolWeight> (402)
595.71298

>  <Cat> (402)
S5078

>  <Name> (402)
Osimertinib mesylate

>  <Synonyms> (402)
AZD9291 mesylate

>  <Target> (402)
EGFR

>  <Form> (402)
mesylate

>  <CAS> (402)
1421373-66-1

>  <URL> (402)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/05132010322D

 31 33  0  0  0  0  0  0  0  0999 V2000
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    4.5166    8.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0939    3.4287    0.0000 P   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> (403)
4813

>  <Formula> (403)
C16H20N7O6PS

>  <MolWeight> (403)
469.412061

>  <Cat> (403)
S5754

>  <Name> (403)
Baricitinib phosphate

>  <Synonyms> (403)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (403)
JAK

>  <Form> (403)
phosphate

>  <CAS> (403)
1187595-84-1

>  <URL> (403)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/05132010322D

 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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   10.9117    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  0  0  0  0
  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
 13 22  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (404)
4830

>  <Formula> (404)
C17H13N3O2

>  <MolWeight> (404)
291.30402

>  <Cat> (404)
S5772

>  <Name> (404)
AS-8351

>  <Synonyms> (404)
N/A

>  <Target> (404)
Histone Demethylase

>  <Form> (404)
Free Base

>  <CAS> (404)
796-42-9

>  <URL> (404)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/05132010322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  6  7  1  0  0  0  0
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  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (405)
4842

>  <Formula> (405)
C16H17BrN2S

>  <MolWeight> (405)
349.28858

>  <Cat> (405)
S5791

>  <Name> (405)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (405)
N/A

>  <Target> (405)
p53

>  <Form> (405)
hydrobromide 

>  <CAS> (405)
511296-88-1

>  <URL> (405)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/05132010322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.3030    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0723    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3755    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 10 18  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 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> (406)
4860

>  <Formula> (406)
C18H19F3N2O4S2

>  <MolWeight> (406)
448.4796696

>  <Cat> (406)
S5815

>  <Name> (406)
WAY-316606

>  <Synonyms> (406)
N/A

>  <Target> (406)
Wnt/beta-catenin

>  <Form> (406)
Free Base

>  <CAS> (406)
915759-45-4

>  <URL> (406)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/05132010322D

 87 96  0  0  0  0  0  0  0  0999 V2000
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   12.1943   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1898283-02-7

>  <URL> (409)
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csChFnd80/05132010322D

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4885

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C22H21F3N6O2

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N/A

>  <Target> (410)
ERK

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Free Base

>  <CAS> (410)
1621999-82-3

>  <URL> (410)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/05132010322D

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>  <Mol_ID> (411)
4887

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C17H13ClN2O3

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328.74972

>  <Cat> (411)
S8813

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>  <Synonyms> (411)
N/A

>  <Target> (411)
CXCR

>  <Form> (411)
Free Base

>  <CAS> (411)
2172879-52-4

>  <URL> (411)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/05132010322D

 22 24  0  0  0  0  0  0  0  0999 V2000
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5220

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>  <Synonyms> (412)
N/A

>  <Target> (412)
JAK

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free base

>  <CAS> (412)
1622902-68-4

>  <URL> (412)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/05132010322D

 28 32  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (413)
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>  <Cat> (413)
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>  <Synonyms> (413)
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>  <Target> (413)
JAK

>  <Form> (413)
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>  <CAS> (413)
1883299-62-4

>  <URL> (413)
http://www.selleck.cn/products/pf-06700841.html

$$$$

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (414)
5294

>  <Formula> (414)
C23H21N5O3

>  <MolWeight> (414)
415.44454

>  <Cat> (414)
S2780

>  <Name> (414)
I-BET151 (GSK1210151A)

>  <Synonyms> (414)
N/A

>  <Target> (414)
Epigenetic Reader Do

>  <Form> (414)
Free Base

>  <CAS> (414)
1300031-49-5

>  <URL> (414)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/05132010322D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (415)
5296

>  <Formula> (415)
C13H8Cl2N2O4

>  <MolWeight> (415)
327.11962

>  <Cat> (415)
S3030

>  <Name> (415)
Niclosamide

>  <Synonyms> (415)
Niclocide

>  <Target> (415)
STAT

>  <Form> (415)
Free Base

>  <CAS> (415)
50-65-7

>  <URL> (415)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/05132010322D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
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 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
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 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
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 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 23 10  2  0  0  0  0
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 18 12  1  0  0  0  0
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 28 14  2  0  0  0  0
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 29 19  1  0  0  0  0
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 31 28  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (416)
5339

>  <Formula> (416)
C23H26N6O2

>  <MolWeight> (416)
418.49154

>  <Cat> (416)
S6414

>  <Name> (416)
Apilimod

>  <Synonyms> (416)
STA-5326

>  <Target> (416)
PI3K

>  <Form> (416)
Free Base

>  <CAS> (416)
541550-19-0

>  <URL> (416)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/05132010322D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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 31 29  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (417)
5400

>  <Formula> (417)
C23H18N6O2

>  <MolWeight> (417)
410.42802

>  <Cat> (417)
S7137

>  <Name> (417)
GLPG0634 analogue

>  <Synonyms> (417)
N/A

>  <Target> (417)
JAK

>  <Form> (417)
Free Base

>  <CAS> (417)
1206101-20-3

>  <URL> (417)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/05132010322D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (418)
5404

>  <Formula> (418)
C19H18N4O3

>  <MolWeight> (418)
350.37122

>  <Cat> (418)
S8684

>  <Name> (418)
Selective JAK3 inhibitor 1

>  <Synonyms> (418)
N/A

>  <Target> (418)
JAK

>  <Form> (418)
Free Base

>  <CAS> (418)
1443235-95-7

>  <URL> (418)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/05132010322D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    9.6703    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1645    5.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    6.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    6.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 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> (419)
5405

>  <Formula> (419)
C23H20FN7O

>  <MolWeight> (419)
429.4496032

>  <Cat> (419)
S8693

>  <Name> (419)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (419)
N/A

>  <Target> (419)
PI3K

>  <Form> (419)
Free Base

>  <CAS> (419)
2088525-31-7

>  <URL> (419)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/05132010322D

 50 56  0  0  0  0  0  0  0  0999 V2000
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   20.5979    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  1  0  0  0
 44 45  1  0  0  0  0
  8 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49  8  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (420)
5406

>  <Formula> (420)
C37H41N9O3S

>  <MolWeight> (420)
691.84494

>  <Cat> (420)
S8701

>  <Name> (420)
MK-8353 (SCH900353)

>  <Synonyms> (420)
N/A

>  <Target> (420)
ERK

>  <Form> (420)
Free Base

>  <CAS> (420)
1184173-73-6

>  <URL> (420)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/05132010322D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (421)
6668

>  <Formula> (421)
C14H14ClFN8

>  <MolWeight> (421)
348.7659632

>  <Cat> (421)
S2162

>  <Name> (421)
AZD1480

>  <Synonyms> (421)
N/A

>  <Target> (421)
JAK

>  <Form> (421)
free base

>  <CAS> (421)
935666-88-9

>  <URL> (421)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/05132010322D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
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>  <Formula> (422)
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>  <Name> (422)
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>  <Synonyms> (422)
N/A

>  <Target> (422)
BACE

>  <Form> (422)
free base

>  <CAS> (422)
333745-53-2

>  <URL> (422)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/05132010322D

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M  END
>  <Mol_ID> (423)
6690

>  <Formula> (423)
C15H14N4O2

>  <MolWeight> (423)
282.29726

>  <Cat> (423)
S6504

>  <Name> (423)
BX517

>  <Synonyms> (423)
N/A

>  <Target> (423)
PDK

>  <Form> (423)
free base

>  <CAS> (423)
850717-64-5

>  <URL> (423)
http://www.selleck.cn/products/bx517.html

$$$$

csChFnd80/05132010322D

 34 38  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
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  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
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  2  0  0  0  0
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 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 21 24  1  0  0  0  0
 17 18  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 14 34  1  0  0  0  0
  4  8  1  0  0  0  0
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>  <Mol_ID> (424)
6700

>  <Formula> (424)
C21H28N8O3S2

>  <MolWeight> (424)
504.62882

>  <Cat> (424)
S6516

>  <Name> (424)
GNE-477

>  <Synonyms> (424)
N/A

>  <Target> (424)
PI3K

>  <Form> (424)
free base

>  <CAS> (424)
1032754-81-6

>  <URL> (424)
http://www.selleck.cn/products/gne-477.html

$$$$

csChFnd80/05132010322D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  5 10  2  0  0  0  0
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  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
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>  <Mol_ID> (425)
6704

>  <Formula> (425)
C16H15N3O2

>  <MolWeight> (425)
281.3092

>  <Cat> (425)
S6521

>  <Name> (425)
WHI-P258

>  <Synonyms> (425)
N/A

>  <Target> (425)
JAK

>  <Form> (425)
free base

>  <CAS> (425)
21561-09-1

>  <URL> (425)
http://www.selleck.cn/products/whi-p258.html

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csChFnd80/05132010322D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (426)
6707

>  <Formula> (426)
C23H24N2O

>  <MolWeight> (426)
344.44946

>  <Cat> (426)
S6524

>  <Name> (426)
NSC 42834

>  <Synonyms> (426)
JAK2 Inhibitor V

>  <Target> (426)
JAK

>  <Form> (426)
free base

>  <CAS> (426)
195371-52-9

>  <URL> (426)
http://www.selleck.cn/products/nsc-42834.html

$$$$

csChFnd80/05132010322D

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csChFnd80/05132010322D

 31 34  0  0  0  0  0  0  0  0999 V2000
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N/A

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EGFR

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free base

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1952236-05-3

>  <URL> (428)
http://www.selleck.cn/products/mtx-211.html

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csChFnd80/05132010322D

 35 40  0  0  0  0  0  0  0  0999 V2000
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6719

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C23H19F3N8O

>  <MolWeight> (429)
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>  <Cat> (429)
S6544

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>  <Synonyms> (429)
N/A

>  <Target> (429)
Casein Kinase

>  <Form> (429)
free base

>  <CAS> (429)
1454585-06-8

>  <URL> (429)
http://www.selleck.cn/products/sr-3029.html

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csChFnd80/05132010322D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (430)
C19H18N4OS

>  <MolWeight> (430)
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>  <Cat> (430)
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>  <Synonyms> (430)
N/A

>  <Target> (430)
Hedgehog/Smoothened

>  <Form> (430)
free base

>  <CAS> (430)
315703-52-7

>  <URL> (430)
http://www.selleck.cn/products/jk184.html

$$$$

csChFnd80/05132010322D

 20 20  0  0  0  0  0  0  0  0999 V2000
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6728

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N/A

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1796596-46-7

>  <URL> (431)
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csChFnd80/05132010322D

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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
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  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (432)
6731

>  <Formula> (432)
C19H20N4O3

>  <MolWeight> (432)
352.3871

>  <Cat> (432)
S6571

>  <Name> (432)
BQR695

>  <Synonyms> (432)
NVP-BQR695

>  <Target> (432)
PI4K

>  <Form> (432)
free base

>  <CAS> (432)
1513879-21-4

>  <URL> (432)
http://www.selleck.cn/products/bqr695.html

$$$$

csChFnd80/05132010322D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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  3  6  1  0  0  0  0
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  3  9  1  0  0  0  0
  1  7  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 19  1  0  0  0  0
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6733

>  <Formula> (433)
C22H18ClN5O2

>  <MolWeight> (433)
419.86362

>  <Cat> (433)
S6574

>  <Name> (433)
KDU691

>  <Synonyms> (433)
N/A

>  <Target> (433)
PI4K

>  <Form> (433)
free base

>  <CAS> (433)
1513879-19-0

>  <URL> (433)
http://www.selleck.cn/products/kdu691.html

$$$$

csChFnd80/05132010322D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  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
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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>  <Mol_ID> (434)
6737

>  <Formula> (434)
C16H16F3N5

>  <MolWeight> (434)
335.3269496

>  <Cat> (434)
S6578

>  <Name> (434)
Longdaysin

>  <Synonyms> (434)
N/A

>  <Target> (434)
Casein Kinase

>  <Form> (434)
free base

>  <CAS> (434)
1353867-91-0

>  <URL> (434)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/05132010322D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (435)
6754

>  <Formula> (435)
C21H17N3O2S

>  <MolWeight> (435)
375.44358

>  <Cat> (435)
S8704

>  <Name> (435)
iCRT14

>  <Synonyms> (435)
N/A

>  <Target> (435)
Wnt/beta-catenin

>  <Form> (435)
free base

>  <CAS> (435)
677331-12-3

>  <URL> (435)
http://www.selleck.cn/products/icrt14.html

$$$$

csChFnd80/05132010322D

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Retinoid Receptor

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Free Base

>  <CAS> (436)
102121-60-8

>  <URL> (436)
http://www.selleck.cn/products/am580.html

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>  <Formula> (437)
C10H5N3O3

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N/A

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ERK

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Free Base

>  <CAS> (437)
118409-62-4

>  <URL> (437)
http://www.selleck.cn/products/ag-126.html

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csChFnd80/05132010322D

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6804

>  <Formula> (438)
C19H17N7O3

>  <MolWeight> (438)
391.38338

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S6616

>  <Name> (438)
ETC-159

>  <Synonyms> (438)
ETC-1922159

>  <Target> (438)
Wnt/beta-catenin

>  <Form> (438)
Free Base

>  <CAS> (438)
1638250-96-0

>  <URL> (438)
http://www.selleck.cn/products/etc-159.html

$$$$

csChFnd80/05132010322D

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M  END
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6818

>  <Formula> (439)
C18H13ClF2N6O

>  <MolWeight> (439)
402.7852264

>  <Cat> (439)
S6636

>  <Name> (439)
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>  <Synonyms> (439)
N/A

>  <Target> (439)
ROCK

>  <Form> (439)
Free Base

>  <CAS> (439)
867017-68-3

>  <URL> (439)
http://www.selleck.cn/products/azaindole-1.html

$$$$

csChFnd80/05132010322D

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6830

>  <Formula> (440)
C27H29NO3

>  <MolWeight> (440)
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>  <Name> (440)
ITD-1

>  <Synonyms> (440)
N/A

>  <Target> (440)
TGF-beta/Smad

>  <Form> (440)
Free Base

>  <CAS> (440)
1099644-42-4

>  <URL> (440)
http://www.selleck.cn/products/itd-1.html

$$$$

csChFnd80/05132010322D

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M  END
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>  <MolWeight> (441)
410.3158832

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>  <Synonyms> (441)
N/A

>  <Target> (441)
Casein Kinase

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Free Base

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950912-80-8

>  <URL> (441)
http://www.selleck.cn/products/pf-670462.html

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csChFnd80/05132010322D

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M  END
>  <Mol_ID> (442)
6857

>  <Formula> (442)
C25H26N2O5

>  <MolWeight> (442)
434.48434

>  <Cat> (442)
S6745

>  <Name> (442)
JW55

>  <Synonyms> (442)
N/A

>  <Target> (442)
Wnt/beta-catenin

>  <Form> (442)
Free Base

>  <CAS> (442)
664993-53-7

>  <URL> (442)
http://www.selleck.cn/products/jw55.html

$$$$

csChFnd80/05132010322D

 45 51  0  0  0  0  0  0  0  0999 V2000
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6877

>  <Formula> (443)
C36H32N6O3

>  <MolWeight> (443)
596.67768

>  <Cat> (443)
S8839

>  <Name> (443)
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>  <Synonyms> (443)
N/A

>  <Target> (443)
Akt

>  <Form> (443)
Free Base

>  <CAS> (443)
1800070-77-2

>  <URL> (443)
http://www.selleck.cn/products/borussertib.html

$$$$

csChFnd80/05132010322D

 39 43  0  0  0  0  0  0  0  0999 V2000
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>  <MolWeight> (444)
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>  <Cat> (444)
S8868

>  <Name> (444)
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>  <Synonyms> (444)
N/A

>  <Target> (444)
TGF-beta/Smad

>  <Form> (444)
Free Base

>  <CAS> (444)
1315355-93-1

>  <URL> (444)
http://www.selleck.cn/products/ng25.html

$$$$

csChFnd80/05132010322D

 37 41  0  0  0  0  0  0  0  0999 V2000
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http://www.selleck.cn/products/pf-4800567.html

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M  END
>  <Mol_ID> (449)
6941

>  <Formula> (449)
C23H21N5O

>  <MolWeight> (449)
383.44574

>  <Cat> (449)
S8500

>  <Name> (449)
BAY1125976

>  <Synonyms> (449)
N/A

>  <Target> (449)
Akt

>  <Form> (449)
Free Base

>  <CAS> (449)
1402608-02-9

>  <URL> (449)
http://www.selleck.cn/products/bay1125976.html

$$$$

csChFnd80/05132010322D

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 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
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M  END
>  <Mol_ID> (450)
6951

>  <Formula> (450)
C33H40O18

>  <MolWeight> (450)
724.6599

>  <Cat> (450)
S9096

>  <Name> (450)
ligustroflavone

>  <Synonyms> (450)
Nuezhenoside

>  <Target> (450)
AMPK

>  <Form> (450)
Free Base

>  <CAS> (450)
260413-62-5

>  <URL> (450)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

csChFnd80/05132010322D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (451)
6963

>  <Formula> (451)
C17H15NO3

>  <MolWeight> (451)
281.3059

>  <Cat> (451)
S2272

>  <Name> (451)
Indoprofen

>  <Synonyms> (451)
N/A

>  <Target> (451)
PDK

>  <Form> (451)
Free Base

>  <CAS> (451)
31842-01-0

>  <URL> (451)
http://www.selleck.cn/products/indoprofen.html

$$$$
