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21

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Nilotinib (AMN-107)

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Tasigna 

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Bcr-Abl

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Free Base

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641571-10-0

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

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1.cdx
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26

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PI-103

>  <Synonyms> (2)
N/A

>  <Target> (2)
DNA-PK, PI3K, mTOR

>  <Form> (2)
Free Base

>  <CAS> (2)
371935-74-9

>  <URL> (2)
http://www.selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (3)
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>  <Formula> (3)
C51H79NO13

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>  <Name> (3)
Rapamycin (Sirolimus)

>  <Synonyms> (3)
N/A 

>  <Target> (3)
mTOR 

>  <Form> (3)
Free Base

>  <CAS> (3)
53123-88-9

>  <URL> (3)
http://www.selleckchem.com/products/Rapamycin.html

$$$$
untitled.cdx
csChFnd80/11182016072D

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41

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C23H27N7O3S2

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Free Base

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957054-30-7

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http://www.selleckchem.com/products/GDC-0941.html

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csChFnd80/11182016072D

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M  END
>  <Mol_ID> (5)
44

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C19H21F2N7O2

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S1072

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ZSTK474

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N/A

>  <Target> (5)
PI3K 

>  <Form> (5)
Free Base

>  <CAS> (5)
475110-96-4

>  <URL> (5)
http://www.selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (6)
45

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C19H12Cl2N2O2

>  <MolWeight> (6)
371.21678

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S1075

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SB 216763

>  <Synonyms> (6)
N/A

>  <Target> (6)
GSK-3 

>  <Form> (6)
Free Base

>  <CAS> (6)
280744-09-4

>  <URL> (6)
http://www.selleckchem.com/products/SB-216763.html

$$$$

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>  <Mol_ID> (7)
48

>  <Formula> (7)
C25H23Cl2N5O

>  <MolWeight> (7)
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>  <Cat> (7)
S1078

>  <Name> (7)
MK-2206 dihydrochloride

>  <Synonyms> (7)
N/A

>  <Target> (7)
Akt

>  <Form> (7)
Dihydrochloride

>  <CAS> (7)
1032350-13-2

>  <URL> (7)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/11182016072D

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ATM 

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587871-26-9

>  <URL> (8)
http://www.selleckchem.com/products/KU-55933.html

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>  <Target> (9)
PI3K 

>  <Form> (9)
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>  <CAS> (9)
154447-36-6

>  <URL> (9)
http://www.selleckchem.com/products/LY294002.html

$$$$
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>  <Target> (10)
PLK

>  <Form> (10)
Free Base

>  <CAS> (10)
755038-02-9

>  <URL> (10)
http://www.selleckchem.com/products/BI-2536.html

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>  <Mol_ID> (11)
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Everolimus (RAD001)

>  <Synonyms> (11)
Certican, Zortress, Afinitor

>  <Target> (11)
mTOR

>  <Form> (11)
Free Base

>  <CAS> (11)
159351-69-6

>  <URL> (11)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
Paclitaxel.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (12)
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C47H51NO14

>  <MolWeight> (12)
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>  <Cat> (12)
S1150

>  <Name> (12)
Paclitaxel (Taxol)

>  <Synonyms> (12)
N/A 

>  <Target> (12)
Microtubule Associated

>  <Form> (12)
Free Base

>  <CAS> (12)
33069-62-4

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

$$$$
TGX-221.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (13)
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>  <Formula> (13)
C21H24N4O2

>  <MolWeight> (13)
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>  <Cat> (13)
S1169

>  <Name> (13)
TGX-221

>  <Synonyms> (13)
N/A

>  <Target> (13)
PI3K

>  <Form> (13)
Free Base

>  <CAS> (13)
663619-89-4

>  <URL> (13)
http://www.selleckchem.com/products/TGX-221.html

$$$$
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M  END
>  <Mol_ID> (14)
126

>  <Formula> (14)
C27H30ClNO11

>  <MolWeight> (14)
579.9802

>  <Cat> (14)
S1208

>  <Name> (14)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (14)
N/A 

>  <Target> (14)
Topoisomerase

>  <Form> (14)
Hydrochloride

>  <CAS> (14)
25316-40-9

>  <URL> (14)
http://www.selleckchem.com/products/Adriamycin.html

$$$$
KU-0063794.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (15)
136

>  <Formula> (15)
C25H31N5O4

>  <MolWeight> (15)
465.54474

>  <Cat> (15)
S1226

>  <Name> (15)
Ku-0063794

>  <Synonyms> (15)
N/A

>  <Target> (15)
mTOR 

>  <Form> (15)
Free Base

>  <CAS> (15)
938440-64-3

>  <URL> (15)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/11182016072D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (16)
140

>  <Formula> (16)
C19H26O3

>  <MolWeight> (16)
302.40794

>  <Cat> (16)
S1233

>  <Name> (16)
2-Methoxyestradiol

>  <Synonyms> (16)
2-ME2

>  <Target> (16)
HIF

>  <Form> (16)
Free Base

>  <CAS> (16)
362-07-2

>  <URL> (16)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
leflunomide.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (17)
145

>  <Formula> (17)
C12H9F3N2O2

>  <MolWeight> (17)
270.2072696

>  <Cat> (17)
S1247

>  <Name> (17)
Leflunomide

>  <Synonyms> (17)
Arava

>  <Target> (17)
Dehydrogenase

>  <Form> (17)
Free Base

>  <CAS> (17)
75706-12-6

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

$$$$
WYE-354.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (18)
158

>  <Formula> (18)
C24H29N7O5

>  <MolWeight> (18)
495.53096

>  <Cat> (18)
S1266

>  <Name> (18)
WYE-354

>  <Synonyms> (18)
N/A

>  <Target> (18)
mTOR 

>  <Form> (18)
Free Base

>  <CAS> (18)
1062169-56-5

>  <URL> (18)
http://www.selleckchem.com/products/WYE-354.html

$$$$
Budesonide.cdx
csChFnd80/11182016072D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3937    6.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    6.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9687    4.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1595    5.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2882    6.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
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  5 16  1  1  0  0  0
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 10 18  1  6  0  0  0
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 12 20  1  0  0  0  0
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 22 13  1  0  0  0  0
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 13 24  1  1  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 26 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (19)
166

>  <Formula> (19)
C25H34O6

>  <MolWeight> (19)
430.53386

>  <Cat> (19)
S1286

>  <Name> (19)
Budesonide

>  <Synonyms> (19)
N/A

>  <Target> (19)
Glucocorticoid Receptor

>  <Form> (19)
Free Base

>  <CAS> (19)
51333-22-3

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

$$$$
Deflazacort.cdx
csChFnd80/11182016072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8850    6.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9865   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 14 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
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 29 30  1  0  0  0  0
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 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (20)
179

>  <Formula> (20)
C25H31NO6

>  <MolWeight> (20)
441.51674

>  <Cat> (20)
S1888

>  <Name> (20)
Deflazacort (Calcort)

>  <Synonyms> (20)
Cortax, Decortil, Deflanil

>  <Target> (20)
Glucocorticoid Receptor

>  <Form> (20)
Free Base

>  <CAS> (20)
14484-47-0

>  <URL> (20)
http://www.selleckchem.com/products/Deflazacor.html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/11182016072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (21)
199

>  <Formula> (21)
C21H27FO6

>  <MolWeight> (21)
394.4338832

>  <Cat> (21)
S1933

>  <Name> (21)
Triamcinolone (Aristocort)

>  <Synonyms> (21)
N/A

>  <Target> (21)
Glucocorticoid Receptor

>  <Form> (21)
Free Base

>  <CAS> (21)
124-94-7

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

$$$$
Genistein.cdx
csChFnd80/11182016072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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224

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C15H10O5

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S1342

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Genistein

>  <Synonyms> (22)
N/A

>  <Target> (22)
Topoisomerase
EGFR

>  <Form> (22)
Free Base

>  <CAS> (22)
446-72-0

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

$$$$
TG100-115.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (23)
227

>  <Formula> (23)
C18H14N6O2

>  <MolWeight> (23)
346.34276

>  <Cat> (23)
S1352

>  <Name> (23)
TG100-115

>  <Synonyms> (23)
N/A

>  <Target> (23)
PI3K

>  <Form> (23)
Free Base

>  <CAS> (23)
677297-51-7

>  <URL> (23)
http://www.selleckchem.com/products/TG100-115.html

$$$$
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csChFnd80/11182016072D

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>  <Mol_ID> (24)
235

>  <Formula> (24)
C22H19Cl3N8

>  <MolWeight> (24)
501.79886

>  <Cat> (24)
S2924

>  <Name> (24)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (24)
N/A

>  <Target> (24)
PI3K/Akt/mTOR

>  <Form> (24)
Hydrochloride

>  <CAS> (24)
252917-06-9 (free base)

>  <URL> (24)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
resveratrol.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (25)
251

>  <Formula> (25)
C14H12O3

>  <MolWeight> (25)
228.24328

>  <Cat> (25)
S1396

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Resveratrol

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N/A

>  <Target> (25)
Sirtuin

>  <Form> (25)
Free Base

>  <CAS> (25)
501-36-0

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

$$$$
Trilostane.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (26)
257

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C20H27NO3

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S1404

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Vetoryl

>  <Target> (26)
Dehydrogenase

>  <Form> (26)
Free Base

>  <CAS> (26)
13647-35-3

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

$$$$
FG-4592.cdx
csChFnd80/11182016072D

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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 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
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (27)
287

>  <Formula> (27)
C19H16N2O5

>  <MolWeight> (27)
352.34074

>  <Cat> (27)
S1007

>  <Name> (27)
Roxadustat (FG-4592)

>  <Synonyms> (27)
N/A 

>  <Target> (27)
HIF

>  <Form> (27)
Free Base

>  <CAS> (27)
808118-40-3

>  <URL> (27)
http://www.selleckchem.com/products/fg-4592.html

$$$$

csChFnd80/11182016072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.1936   -3.4999    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
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  7 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  7  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (28)
307

>  <Formula> (28)
C14H16ClN3O4S2

>  <MolWeight> (28)
389.87754

>  <Cat> (28)
S1489

>  <Name> (28)
PIK-93

>  <Synonyms> (28)
N/A

>  <Target> (28)
PI3K, VEGFR

>  <Form> (28)
Free Base

>  <CAS> (28)
593960-11-3

>  <URL> (28)
http://www.selleckchem.com/products/PIK-93.html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/11182016072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    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
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  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  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
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (29)
310

>  <Formula> (29)
C22H29FO5

>  <MolWeight> (29)
392.4610632

>  <Cat> (29)
S1500

>  <Name> (29)
Betamethasone (Celestone)

>  <Synonyms> (29)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (29)
Glucocorticoid Receptor

>  <Form> (29)
Free Base

>  <CAS> (29)
378-44-9

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/11182016072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8824    4.1951    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (30)
311

>  <Formula> (30)
C23H31NO7

>  <MolWeight> (30)
433.49474

>  <Cat> (30)
S1501

>  <Name> (30)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (30)
CellCept, RS 61443, TM-MMF

>  <Target> (30)
Dehydrogenase

>  <Form> (30)
Free Base

>  <CAS> (30)
128794-94-5

>  <URL> (30)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
P529.cdx
csChFnd80/11182016072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6146    6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4244    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    7.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8244    3.6415    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.5244    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1349796-36-6

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csChFnd80/11182016072D

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461432-26-8

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M  END
>  <Mol_ID> (35)
341

>  <Formula> (35)
C20H31N3O2S2

>  <MolWeight> (35)
409.60904

>  <Cat> (35)
S1556

>  <Name> (35)
PHT-427

>  <Synonyms> (35)
N/A 

>  <Target> (35)
Akt, PDK-1

>  <Form> (35)
Free Base

>  <CAS> (35)
1191951-57-1

>  <URL> (35)
http://www.selleckchem.com/products/PHT-427.html

$$$$
AT7867.cdx
csChFnd80/11182016072D

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 18  8  1  0  0  0  0
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M  END
>  <Mol_ID> (36)
344

>  <Formula> (36)
C20H20ClN3

>  <MolWeight> (36)
337.8459

>  <Cat> (36)
S1558

>  <Name> (36)
AT7867

>  <Synonyms> (36)
N/A

>  <Target> (36)
Akt, S6 kinase

>  <Form> (36)
Free Base

>  <CAS> (36)
857531-00-1

>  <URL> (36)
http://www.selleckchem.com/products/AT7867.html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/11182016072D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (37)
369

>  <Formula> (37)
C8H5F3N2OS

>  <MolWeight> (37)
234.1983096

>  <Cat> (37)
S1614

>  <Name> (37)
Riluzole (Rilutek)

>  <Synonyms> (37)
PK-26124, RP-54274, Rilutek

>  <Target> (37)
Sodium Channel

>  <Form> (37)
Free Base

>  <CAS> (37)
1744-22-5

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

$$$$
FERNISONE (prednisone).cdx
csChFnd80/11182016072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 14 21  2  0  0  0  0
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 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (38)
373

>  <Formula> (38)
C21H26O5

>  <MolWeight> (38)
358.42814

>  <Cat> (38)
S1622

>  <Name> (38)
Prednisone (Adasone)

>  <Synonyms> (38)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (38)
Glucocorticoid Receptor

>  <Form> (38)
Free Base

>  <CAS> (38)
19420

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

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/11182016072D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (39)
378

>  <Formula> (39)
C24H31FO6

>  <MolWeight> (39)
434.4977432

>  <Cat> (39)
S1628

>  <Name> (39)
Triamcinolone Acetonide

>  <Synonyms> (39)
Azmacort

>  <Target> (39)
Glucocorticoid Receptor

>  <Form> (39)
Free Base

>  <CAS> (39)
76-25-5 

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

$$$$
Artemisinin.cdx
csChFnd80/11182016072D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (40)
390

>  <Formula> (40)
C15H22O5

>  <MolWeight> (40)
282.33218

>  <Cat> (40)
S1282

>  <Name> (40)
Artemisinin

>  <Synonyms> (40)
Qinghaosu

>  <Target> (40)
Antifection

>  <Form> (40)
Free Base

>  <CAS> (40)
63968-64-9

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

$$$$
AT101.cdx
csChFnd80/11182016072D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (41)
392

>  <Formula> (41)
C32H34O10

>  <MolWeight> (41)
578.60636

>  <Cat> (41)
S2812

>  <Name> (41)
AT101

>  <Synonyms> (41)
N/A

>  <Target> (41)
Bcl-2

>  <Form> (41)
Free Base

>  <CAS> (41)
866541-93-7

>  <URL> (41)
http://www.selleckchem.com/products/at101.html

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/11182016072D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (42)
403

>  <Formula> (42)
C24H31ClO7

>  <MolWeight> (42)
466.95174

>  <Cat> (42)
S1669

>  <Name> (42)
Loteprednol etabonate

>  <Synonyms> (42)
Alrex, Lotemax

>  <Target> (42)
Glucocorticoid Receptor

>  <Form> (42)
Free Base

>  <CAS> (42)
82034-46-6

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

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/11182016072D

 16 15  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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  3 10  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (43)
409

>  <Formula> (43)
C10H20N2S4

>  <MolWeight> (43)
296.5392

>  <Cat> (43)
S1680

>  <Name> (43)
Disulfiram (Antabuse)

>  <Synonyms> (43)
Antabuse, Antabus

>  <Target> (43)
Dehydrogenase

>  <Form> (43)
Free Base

>  <CAS> (43)
97-77-8

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

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/11182016072D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (44)
412

>  <Formula> (44)
C28H37FO7

>  <MolWeight> (44)
504.5875832

>  <Cat> (44)
S1688

>  <Name> (44)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (44)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (44)
Glucocorticoid Receptor

>  <Form> (44)
Free Base

>  <CAS> (44)
5593-20-4

>  <URL> (44)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/11182016072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (45)
413

>  <Formula> (45)
C22H28O5

>  <MolWeight> (45)
372.45472

>  <Cat> (45)
S1689

>  <Name> (45)
Betapar (Meprednisone)

>  <Synonyms> (45)
Betanisona

>  <Target> (45)
Glucocorticoid Receptor

>  <Form> (45)
Free Base

>  <CAS> (45)
1247-42-3

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

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/11182016072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (46)
414

>  <Formula> (46)
C27H37FO6

>  <MolWeight> (46)
476.5774832

>  <Cat> (46)
S1690

>  <Name> (46)
Betamethasone valerate (Betnovate)

>  <Synonyms> (46)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (46)
Glucocorticoid Receptor

>  <Form> (46)
Free Base

>  <CAS> (46)
2152-44-5 

>  <URL> (46)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/11182016072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (47)
419

>  <Formula> (47)
C21H30O5

>  <MolWeight> (47)
362.4599

>  <Cat> (47)
S1696

>  <Name> (47)
Hydrocortisone (Cortisol)

>  <Synonyms> (47)
Cortisol

>  <Target> (47)
Glucocorticoid Receptor

>  <Form> (47)
Free Base

>  <CAS> (47)
50-23-7

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

$$$$
DESOWEN (desonide).cdx
csChFnd80/11182016072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (48)
420

>  <Formula> (48)
C24H32O6

>  <MolWeight> (48)
416.50728

>  <Cat> (48)
S1701

>  <Name> (48)
Desonide

>  <Synonyms> (48)
Locapred, Topifug, Tridesilon

>  <Target> (48)
Glucocorticoid Receptor

>  <Form> (48)
Free Base

>  <CAS> (48)
638-94-8

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/11182016072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (49)
438

>  <Formula> (49)
C22H30O5

>  <MolWeight> (49)
374.4706

>  <Cat> (49)
S1733

>  <Name> (49)
Methylprednisolone

>  <Synonyms> (49)
Medrol, Solu-Medrol, Medrone

>  <Target> (49)
Glucocorticoid Receptor

>  <Form> (49)
Free Base

>  <CAS> (49)
83-43-2

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

$$$$
CTEP.cdx
csChFnd80/11182016072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (50)
473

>  <Formula> (50)
C19H13ClF3N3O

>  <MolWeight> (50)
391.7742296

>  <Cat> (50)
S2861

>  <Name> (50)
CTEP (RO4956371)

>  <Synonyms> (50)
N/A

>  <Target> (50)
GluR

>  <Form> (50)
Free Base

>  <CAS> (50)
871362-31-1

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/11182016072D

 10  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (51)
486

>  <Formula> (51)
C4H12ClN5

>  <MolWeight> (51)
165.62458

>  <Cat> (51)
S1950

>  <Name> (51)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (51)
Glucophage, Riomet, Diabex

>  <Target> (51)
Others

>  <Form> (51)
Hydrochloride

>  <CAS> (51)
1115-70-4

>  <URL> (51)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Silibinin.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (52)
503

>  <Formula> (52)
C25H22O10

>  <MolWeight> (52)
482.43618

>  <Cat> (52)
S2357

>  <Name> (52)
Silibinin (Silybin)

>  <Synonyms> (52)
Silybin

>  <Target> (52)
Others

>  <Form> (52)
Free Base

>  <CAS> (52)
22888-70-6

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

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (53)
518

>  <Formula> (53)
C42H65NO16

>  <MolWeight> (53)
839.9626

>  <Cat> (53)
S2376

>  <Name> (53)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (53)
AMGZ

>  <Target> (53)
Dehydrogenase

>  <Form> (53)
Glycyrrhizic acid salt

>  <CAS> (53)
1407-03-0

>  <URL> (53)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
CHIR-98014.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (54)
550

>  <Formula> (54)
C20H17Cl2N9O2

>  <MolWeight> (54)
486.31408

>  <Cat> (54)
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>  <Name> (54)
CHIR-98014

>  <Synonyms> (54)
N/A

>  <Target> (54)
GSK-3

>  <Form> (54)
Free Base

>  <CAS> (54)
252935-94-7

>  <URL> (54)
http://www.selleckchem.com/products/chir-98014.html

$$$$
MK-8245.cdx
csChFnd80/11182016072D

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554

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C17H16BrFN6O4

>  <MolWeight> (55)
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S1158

>  <Name> (55)
MK-8245

>  <Synonyms> (55)
N/A

>  <Target> (55)
Dehydrogenase

>  <Form> (55)
Free Base

>  <CAS> (55)
1030612-90-8

>  <URL> (55)
http://www.selleckchem.com/products/mk-8245.html

$$$$
NVP-BGT226.cdx
csChFnd80/11182016072D

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Maleate

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1245537-68-1

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

$$$$
YM201636.cdx
csChFnd80/11182016072D

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557

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PI3K 

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Free Base

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371942-69-7

>  <URL> (57)
http://www.selleckchem.com/products/ym201636.html

$$$$
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BX-795

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N/A

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PDK-1, IKK

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Free Base

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702675-74-9

>  <URL> (58)
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  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  6  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
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 17 23  1  0  0  0  0
 16 19  1  0  0  0  0
 15 30  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (67)
618

>  <Formula> (67)
C19H22F3N5O2S

>  <MolWeight> (67)
441.4704896

>  <Cat> (67)
S2814

>  <Name> (67)
Alpelisib (BYL719)

>  <Synonyms> (67)
N/A 

>  <Target> (67)
PI3K

>  <Form> (67)
Free Base

>  <CAS> (67)
1217486-61-7

>  <URL> (67)
http://www.selleckchem.com/products/byl719.html

$$$$
Quercetin.cdx
csChFnd80/11182016072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (68)
625

>  <Formula> (68)
C15H10O7

>  <MolWeight> (68)
302.2357

>  <Cat> (68)
S2391

>  <Name> (68)
Quercetin (Sophoretin)

>  <Synonyms> (68)
Meletin, Quercetine

>  <Target> (68)
PI3K, PKC, Src, Sirtuin

>  <Form> (68)
Free Base

>  <CAS> (68)
117-39-5

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

$$$$
Salidroside.cdx
csChFnd80/11182016072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (69)
629

>  <Formula> (69)
C14H20O7

>  <MolWeight> (69)
300.3044

>  <Cat> (69)
S2396

>  <Name> (69)
Salidroside (Rhodioloside)

>  <Synonyms> (69)
Rhodioloside

>  <Target> (69)
Others

>  <Form> (69)
Free Base

>  <CAS> (69)
10338-51-9

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

$$$$
dextrose.cdx
csChFnd80/11182016072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (70)
634

>  <Formula> (70)
C6H12O6

>  <MolWeight> (70)
180.15588

>  <Cat> (70)
S2123

>  <Name> (70)
Dextrose (D-glucose)

>  <Synonyms> (70)
D-glucose, Grape sugar 

>  <Target> (70)
Others

>  <Form> (70)
Free Base

>  <CAS> (70)
50-99-7

>  <URL> (70)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

$$$$
PP442.cdx
csChFnd80/11182016072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    6.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3646    7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8964    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (71)
687

>  <Formula> (71)
C16H16N6O

>  <MolWeight> (71)
308.33784

>  <Cat> (71)
S2218

>  <Name> (71)
Torkinib (PP242)

>  <Synonyms> (71)
TORKinib 

>  <Target> (71)
mTOR

>  <Form> (71)
Free Base

>  <CAS> (71)
1092351-67-1

>  <URL> (71)
http://www.selleckchem.com/products/PP242.html

$$$$
(+)-Usniacin.cdx
csChFnd80/11182016072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5956    1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (72)
691

>  <Formula> (72)
C18H16O7

>  <MolWeight> (72)
344.31544

>  <Cat> (72)
S2252

>  <Name> (72)
(+)-Usniacin (D-Usnic acid)

>  <Synonyms> (72)
D-Usnic acid

>  <Target> (72)
Others

>  <Form> (72)
Free Base

>  <CAS> (72)
7562-61-0

>  <URL> (72)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

$$$$
MPEP.cdx
csChFnd80/11182016072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (73)
702

>  <Formula> (73)
C14H11N

>  <MolWeight> (73)
193.24384

>  <Cat> (73)
S2809

>  <Name> (73)
MPEP

>  <Synonyms> (73)
N/A 

>  <Target> (73)
GluR

>  <Form> (73)
Free Base

>  <CAS> (73)
96206-92-7

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

$$$$
Cryptotanshinone.cdx
csChFnd80/11182016072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (74)
714

>  <Formula> (74)
C19H20O3

>  <MolWeight> (74)
296.3603

>  <Cat> (74)
S2285

>  <Name> (74)
Cryptotanshinone

>  <Synonyms> (74)
N/A

>  <Target> (74)
STAT

>  <Form> (74)
Free Base

>  <CAS> (74)
35825-57-1

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

$$$$
Emodin.cdx
csChFnd80/11182016072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (75)
720

>  <Formula> (75)
C15H10O5

>  <MolWeight> (75)
270.2369

>  <Cat> (75)
S2295

>  <Name> (75)
Emodin

>  <Synonyms> (75)
N/A

>  <Target> (75)
Dehydrogenase

>  <Form> (75)
Free Base

>  <CAS> (75)
518-82-1

>  <URL> (75)
http://www.selleckchem.com/products/Emodin.html

$$$$
Enoxolone.cdx
csChFnd80/11182016072D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    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
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (76)
721

>  <Formula> (76)
C30H46O4

>  <MolWeight> (76)
470.68384

>  <Cat> (76)
S2296

>  <Name> (76)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (76)
Glycyrrhetin, Uralenic acid 

>  <Target> (76)
Dehydrogenase

>  <Form> (76)
Free Base

>  <CAS> (76)
471-53-4

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

$$$$
Glycyrrhizic acid.cdx
csChFnd80/11182016072D

 61 67  0  0  0  0  0  0  0  0999 V2000
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   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 12  1  0  0  0  0
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 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
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 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
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 50 54  1  1  0  0  0
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 49 56  1  6  0  0  0
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M  END
>  <Mol_ID> (77)
726

>  <Formula> (77)
C42H62O16

>  <MolWeight> (77)
822.93208

>  <Cat> (77)
S2302

>  <Name> (77)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (77)
N/A

>  <Target> (77)
Others

>  <Form> (77)
Free Base

>  <CAS> (77)
1405-86-3

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

$$$$
Honokiol.cdx
csChFnd80/11182016072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (78)
733

>  <Formula> (78)
C18H18O2

>  <MolWeight> (78)
266.33432

>  <Cat> (78)
S2310

>  <Name> (78)
Honokiol

>  <Synonyms> (78)
N/A

>  <Target> (78)
Akt, MEK

>  <Form> (78)
Free Base

>  <CAS> (78)
35354-74-6

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

$$$$
Oridonin.cdx
csChFnd80/11182016072D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  7  8  1  0  0  0  0
  8  1  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (79)
752

>  <Formula> (79)
C20H28O6

>  <MolWeight> (79)
364.43272

>  <Cat> (79)
S2335

>  <Name> (79)
Oridonin (Isodonol)

>  <Synonyms> (79)
Isodonol

>  <Target> (79)
Others

>  <Form> (79)
Free Base

>  <CAS> (79)
28957-04-2

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

$$$$
Phloretin.cdx
csChFnd80/11182016072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (80)
758

>  <Formula> (80)
C15H14O5

>  <MolWeight> (80)
274.26866

>  <Cat> (80)
S2342

>  <Name> (80)
Phloretin

>  <Synonyms> (80)
Dihydronaringenin

>  <Target> (80)
SGLT

>  <Form> (80)
Free Base

>  <CAS> (80)
60-82-2

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

$$$$
Phlorizin.cdx
csChFnd80/11182016072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (81)
759

>  <Formula> (81)
C21H24O10

>  <MolWeight> (81)
436.40926

>  <Cat> (81)
S2343

>  <Name> (81)
Phlorizin (Phloridzin)

>  <Synonyms> (81)
Phlorhizin, Phlorizoside 

>  <Target> (81)
SGLT

>  <Form> (81)
Free Base

>  <CAS> (81)
60-81-1

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/11182016072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (82)
762

>  <Formula> (82)
C15H14O9

>  <MolWeight> (82)
338.26626

>  <Cat> (82)
S2347

>  <Name> (82)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (82)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (82)
Others

>  <Form> (82)
Dihydrate

>  <CAS> (82)
6151-25-3

>  <URL> (82)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Dihydromyricetin.cdx
csChFnd80/11182016072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (83)
767

>  <Formula> (83)
C15H12O8

>  <MolWeight> (83)
320.25098

>  <Cat> (83)
S2399

>  <Name> (83)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (83)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (83)
Others

>  <Form> (83)
Free Base

>  <CAS> (83)
27200-12-0

>  <URL> (83)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sophocarpine.cdx
csChFnd80/11182016072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (84)
770

>  <Formula> (84)
C15H22N2O

>  <MolWeight> (84)
246.34798

>  <Cat> (84)
S2405

>  <Name> (84)
Sophocarpine

>  <Synonyms> (84)
N/A

>  <Target> (84)
Others

>  <Form> (84)
Free Base

>  <CAS> (84)
6483-15-4

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

$$$$
Mycophenolic acid.cdx
csChFnd80/11182016072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (85)
804

>  <Formula> (85)
C17H20O6

>  <MolWeight> (85)
320.3371

>  <Cat> (85)
S2487

>  <Name> (85)
Mycophenolic acid

>  <Synonyms> (85)
Mycophenolate, RS-61443

>  <Target> (85)
Dehydrogenase

>  <Form> (85)
Free Base

>  <CAS> (85)
24280-93-1

>  <URL> (85)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
GSK2126458.cdx
csChFnd80/11182016072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    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
    7.2746    4.9000    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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
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M  END
>  <Mol_ID> (91)
858

>  <Formula> (91)
C17H17N7

>  <MolWeight> (91)
319.36378

>  <Cat> (91)
S2622

>  <Name> (91)
PP-121

>  <Synonyms> (91)
N/A

>  <Target> (91)
DNA-PK, mTOR, PDGF

>  <Form> (91)
Free Base

>  <CAS> (91)
1092788-83-4

>  <URL> (91)
http://www.selleckchem.com/products/PP121.html

$$$$
Cortisone acetate.cdx
csChFnd80/11182016072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (92)
865

>  <Formula> (92)
C23H30O6

>  <MolWeight> (92)
402.4807

>  <Cat> (92)
S2559

>  <Name> (92)
Cortisone acetate (Cortone)

>  <Synonyms> (92)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (92)
Glucocorticoid Receptor

>  <Form> (92)
Free Base

>  <CAS> (92)
18357

>  <URL> (92)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
BKM-120.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (93)
868

>  <Formula> (93)
C18H21F3N6O2

>  <MolWeight> (93)
410.3935496

>  <Cat> (93)
S2247

>  <Name> (93)
BKM120 (NVP-BKM120)

>  <Synonyms> (93)
N/A 

>  <Target> (93)
PI3K

>  <Form> (93)
Free Base

>  <CAS> (93)
944396-07-0

>  <URL> (93)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CCT128930.cdx
csChFnd80/11182016072D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (94)
875

>  <Formula> (94)
C18H20ClN5

>  <MolWeight> (94)
341.8379

>  <Cat> (94)
S2635

>  <Name> (94)
CCT128930

>  <Synonyms> (94)
N/A 

>  <Target> (94)
Akt

>  <Form> (94)
Free Base

>  <CAS> (94)
885499-61-6

>  <URL> (94)
http://www.selleckchem.com/products/cct128930.html

$$$$
A66.cdx
csChFnd80/11182016072D

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1062159-35-6 

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>  <Name> (104)
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>  <Synonyms> (104)
N/A

>  <Target> (104)
Akt

>  <Form> (104)
Free Base

>  <CAS> (104)
937174-76-0

>  <URL> (104)
http://www.selleckchem.com/products/GSK690693.html

$$$$
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905

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C26H32F2O7

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S2608

>  <Name> (105)
Fluocinonide (Vanos)

>  <Synonyms> (105)
Fluonex, Lidex, Lidex-E, Lonide, Lyderm 

>  <Target> (105)
Glucocorticoid Receptor

>  <Form> (105)
Free Base

>  <CAS> (105)
356-12-7

>  <URL> (105)
http://www.selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
Prednisolone acetate.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (106)
910

>  <Formula> (106)
C23H30O6

>  <MolWeight> (106)
402.4807

>  <Cat> (106)
S2570

>  <Name> (106)
Prednisolone acetate (Omnipred)

>  <Synonyms> (106)
Omnipred

>  <Target> (106)
Glucocorticoid Receptor

>  <Form> (106)
Free Base

>  <CAS> (106)
52-21-1

>  <URL> (106)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
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csChFnd80/11182016072D

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C20H12N2O3S

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>  <Cat> (107)
S2697

>  <Name> (107)
A-769662

>  <Synonyms> (107)
N/A

>  <Target> (107)
AMPK

>  <Form> (107)
Free Base

>  <CAS> (107)
844499-71-4

>  <URL> (107)
http://www.selleckchem.com/products/a-769662.html

$$$$
CH2132799.cdx
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1007207-67-1

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http://www.selleckchem.com/products/ch5132799.html

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1032754-93-0

>  <URL> (109)
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Free Base

>  <CAS> (110)
264218-23-7

>  <URL> (110)
http://www.selleckchem.com/products/sb-415286.html

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1224844-38-5

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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (112)
960

>  <Formula> (112)
C22H27N5O4

>  <MolWeight> (112)
425.48088

>  <Cat> (112)
S2743

>  <Name> (112)
PF-04691502

>  <Synonyms> (112)
N/A

>  <Target> (112)
mTOR, PI3K, Akt

>  <Form> (112)
Free Base

>  <CAS> (112)
1013101-36-4 

>  <URL> (112)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Fluticasone propionate.cdx
csChFnd80/11182016072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    6.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6350    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.1253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 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
 29 32  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (113)
965

>  <Formula> (113)
C25H31F3O5S

>  <MolWeight> (113)
500.5708496

>  <Cat> (113)
S1992

>  <Name> (113)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (113)
N/A 

>  <Target> (113)
Glucocorticoid Receptor

>  <Form> (113)
Free Base

>  <CAS> (113)
80474-14-2

>  <URL> (113)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Mometasone furoate.cdx
csChFnd80/11182016072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    6.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    7.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (114)
970

>  <Formula> (114)
C27H30Cl2O6

>  <MolWeight> (114)
521.4295

>  <Cat> (114)
S1987

>  <Name> (114)
Mometasone furoate

>  <Synonyms> (114)
N/A

>  <Target> (114)
Glucocorticoid Receptor

>  <Form> (114)
Furoate

>  <CAS> (114)
83919-23-7

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

$$$$
Bifonazole.cdx
csChFnd80/11182016072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (115)
978

>  <Formula> (115)
C22H18N2

>  <MolWeight> (115)
310.39172

>  <Cat> (115)
S1854

>  <Name> (115)
Bifonazole

>  <Synonyms> (115)
N/A

>  <Target> (115)
Antifection

>  <Form> (115)
Free Base

>  <CAS> (115)
60628-96-8

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

$$$$
Clobetasol propionate.cdx
csChFnd80/11182016072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (116)
990

>  <Formula> (116)
C25H32ClFO5

>  <MolWeight> (116)
466.9699832

>  <Cat> (116)
S2584

>  <Name> (116)
Clobetasol propionate

>  <Synonyms> (116)
N/A

>  <Target> (116)
Glucocorticoid Receptor

>  <Form> (116)
Free Base

>  <CAS> (116)
25122-46-7

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

$$$$
Lonidamine.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (117)
991

>  <Formula> (117)
C15H10Cl2N2O2

>  <MolWeight> (117)
321.1581

>  <Cat> (117)
S2610

>  <Name> (117)
Lonidamine

>  <Synonyms> (117)
N/A

>  <Target> (117)
Others

>  <Form> (117)
Free Base

>  <CAS> (117)
50264-69-2

>  <URL> (117)
http://www.selleckchem.com/products/lonidamine.html

$$$$
Gimeracil.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (118)
1017

>  <Formula> (118)
C5H4ClNO2

>  <MolWeight> (118)
145.54376

>  <Cat> (118)
S2055

>  <Name> (118)
Gimeracil

>  <Synonyms> (118)
N/A

>  <Target> (118)
Dehydrogenase

>  <Form> (118)
Free Base

>  <CAS> (118)
103766-25-2

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

$$$$
ADX47273.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (119)
1033

>  <Formula> (119)
C20H17F2N3O2

>  <MolWeight> (119)
369.3646864

>  <Cat> (119)
S2690

>  <Name> (119)
ADX-47273

>  <Synonyms> (119)
N/A 

>  <Target> (119)
GluR

>  <Form> (119)
Free Base

>  <CAS> (119)
851881-60-2

>  <URL> (119)
http://www.selleckchem.com/products/adx-47273.html

$$$$
AZD 6482.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (120)
1062

>  <Formula> (120)
C22H24N4O4

>  <MolWeight> (120)
408.45036

>  <Cat> (120)
S1462

>  <Name> (120)
AZD6482

>  <Synonyms> (120)
N/A 

>  <Target> (120)
PI3K

>  <Form> (120)
Free Base

>  <CAS> (120)
1173900-33-8

>  <URL> (120)
http://www.selleckchem.com/products/azd6482.html

$$$$
Tideglusib.cdx
csChFnd80/11182016072D

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Tideglusib

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GSK-3

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>  <CAS> (121)
865854-05-3 

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

$$$$
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Glucocorticoid Receptor

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Free Base

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1327543

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

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C6H10N2O2

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7491-74-9

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

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VU 0364770

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N/A

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GluR

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Free Base

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61350-00-3

>  <URL> (124)
http://www.selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/11182016072D

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IEM 1754 dihydrobroMide

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N/A

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5-HT Receptor

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DihydrobroMide

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162831-31-4

>  <URL> (125)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

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1161205-04-4

>  <URL> (126)
http://www.selleckchem.com/products/vu-0361737.html

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>  <Mol_ID> (127)
1159

>  <Formula> (127)
C19H16N2O5

>  <MolWeight> (127)
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>  <Cat> (127)
S2919

>  <Name> (127)
IOX2

>  <Synonyms> (127)
N/A

>  <Target> (127)
HIF

>  <Form> (127)
Free Base

>  <CAS> (127)
931398-72-0

>  <URL> (127)
http://www.selleckchem.com/products/iox2.html

$$$$
TDZD-8.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (128)
1167

>  <Formula> (128)
C10H10N2O2S

>  <MolWeight> (128)
222.2636

>  <Cat> (128)
S2926

>  <Name> (128)
TDZD-8

>  <Synonyms> (128)
N/A

>  <Target> (128)
GSK-3

>  <Form> (128)
Free Base

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

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

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/11182016072D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (129)
1222

>  <Formula> (129)
C24H30F2O6

>  <MolWeight> (129)
452.4882064

>  <Cat> (129)
S2470

>  <Name> (129)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (129)
Flucort-N

>  <Target> (129)
Glucocorticoid Receptor

>  <Form> (129)
Free Base

>  <CAS> (129)
67-73-2

>  <URL> (129)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
aicar.cdx
csChFnd80/11182016072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (130)
1256

>  <Formula> (130)
C9H14N4O5

>  <MolWeight> (130)
258.23126

>  <Cat> (130)
S1802

>  <Name> (130)
AICAR (Acadesine)

>  <Synonyms> (130)
AICAR, AICA-riboside

>  <Target> (130)
AMPK

>  <Form> (130)
Free Base

>  <CAS> (130)
2627-69-2

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

$$$$
isovaleramide.cdx
csChFnd80/11182016072D

  7  6  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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  3  5  1  0  0  0  0
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  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (131)
1366

>  <Formula> (131)
C5H11NO

>  <MolWeight> (131)
101.14694

>  <Cat> (131)
S4116

>  <Name> (131)
Isovaleramide

>  <Synonyms> (131)
N/A

>  <Target> (131)
Dehydrogenase

>  <Form> (131)
Free Base

>  <CAS> (131)
541-46-8

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

$$$$
teriflunomide.cdx
csChFnd80/11182016072D

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  1  7  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (132)
1397

>  <Formula> (132)
C12H9F3N2O2

>  <MolWeight> (132)
270.2072696

>  <Cat> (132)
S4169

>  <Name> (132)
Teriflunomide

>  <Synonyms> (132)
N/A

>  <Target> (132)
Dehydrogenase,Immunology & Inflammation

>  <Form> (132)
Free Base

>  <CAS> (132)
108605-62-5

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

$$$$
flumethasone.cdx
csChFnd80/11182016072D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (133)
1407

>  <Formula> (133)
C22H28F2O5

>  <MolWeight> (133)
410.4515264

>  <Cat> (133)
S4088

>  <Name> (133)
Flumethasone

>  <Synonyms> (133)
N/A

>  <Target> (133)
Glucocorticoid Receptor

>  <Form> (133)
Free Base

>  <CAS> (133)
2135-17-3

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

$$$$
Fluorometholone Acetate.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (134)
1433

>  <Formula> (134)
C24H31FO5

>  <MolWeight> (134)
418.4983432

>  <Cat> (134)
S4228

>  <Name> (134)
Fluorometholone Acetate

>  <Synonyms> (134)
N/A

>  <Target> (134)
Glucocorticoid Receptor

>  <Form> (134)
Free Base

>  <CAS> (134)
694485

>  <URL> (134)
http://www.selleckchem.com/products/fluorometholone-acetate.html

$$$$
Latrepirdine.cdx
csChFnd80/11182016072D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (135)
1456

>  <Formula> (135)
C21H27Cl2N3

>  <MolWeight> (135)
392.36518

>  <Cat> (135)
S1245

>  <Name> (135)
Latrepirdine 2HCl

>  <Synonyms> (135)
Dimebolin

>  <Target> (135)
GluR

>  <Form> (135)
Dihydrochloride

>  <CAS> (135)
97657-92-6

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

$$$$
Daidzin.cdx
csChFnd80/11182016072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (136)
1459

>  <Formula> (136)
C21H20O9

>  <MolWeight> (136)
416.3781

>  <Cat> (136)
S2289

>  <Name> (136)
Daidzin

>  <Synonyms> (136)
N/A

>  <Target> (136)
Others

>  <Form> (136)
Free Base

>  <CAS> (136)
552-66-9

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

$$$$
untitled.cdx
csChFnd80/11182016072D

 23 26  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  1  0  0  0
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  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (137)
1463

>  <Formula> (137)
C13H16N6O4

>  <MolWeight> (137)
320.30394

>  <Cat> (137)
S1117

>  <Name> (137)
Triciribine

>  <Synonyms> (137)
N/A

>  <Target> (137)
Akt

>  <Form> (137)
Free Base

>  <CAS> (137)
35943-35-2

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

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (138)
1474

>  <Formula> (138)
C21H28O5

>  <MolWeight> (138)
360.44402

>  <Cat> (138)
S1737

>  <Name> (138)
Prednisolone

>  <Synonyms> (138)
Decaprednil, Predonine

>  <Target> (138)
Glucocorticoid Receptor

>  <Form> (138)
Free Base

>  <CAS> (138)
50-24-8

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

$$$$
Flufenamic acid.cdx
csChFnd80/11182016072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
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 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (139)
1489

>  <Formula> (139)
C14H10F3NO2

>  <MolWeight> (139)
281.2299096

>  <Cat> (139)
S4268

>  <Name> (139)
Flufenamic acid

>  <Synonyms> (139)
N/A

>  <Target> (139)
COX

>  <Form> (139)
Free Base

>  <CAS> (139)
530-78-9

>  <URL> (139)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Dicoumarol.cdx
csChFnd80/11182016072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    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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M  END
>  <Mol_ID> (140)
1520

>  <Formula> (140)
C19H12O6

>  <MolWeight> (140)
336.29498

>  <Cat> (140)
S4299

>  <Name> (140)
Dicoumarol

>  <Synonyms> (140)
Dicumarol

>  <Target> (140)
Others

>  <Form> (140)
Free Base

>  <CAS> (140)
66-76-2

>  <URL> (140)
http://www.selleckchem.com/products/dicoumarol.html

$$$$
Temsirolimus.cdx
csChFnd80/11182016072D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (141)
1537

>  <Formula> (141)
C56H87NO16

>  <MolWeight> (141)
1030.28708

>  <Cat> (141)
S1044

>  <Name> (141)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (141)
N/A

>  <Target> (141)
mTOR

>  <Form> (141)
Free Base

>  <CAS> (141)
162635-04-3

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

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (142)
1557

>  <Formula> (142)
C32H34O10

>  <MolWeight> (142)
578.60636

>  <Cat> (142)
S2303

>  <Name> (142)
gossypol-Acetic acid

>  <Synonyms> (142)
Pogosin, AT101

>  <Target> (142)
Dehydrogenase

>  <Form> (142)
Acetate

>  <CAS> (142)
12542-36-8

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

$$$$
S1263.cdx
csChFnd80/11182016072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (143)
1561

>  <Formula> (143)
C22H18Cl2N8

>  <MolWeight> (143)
465.33792

>  <Cat> (143)
S1263

>  <Name> (143)
CHIR-99021 (CT99021)

>  <Synonyms> (143)
N/A

>  <Target> (143)
GSK-3

>  <Form> (143)
Free Base

>  <CAS> (143)
252917-06-9

>  <URL> (143)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/11182016072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (144)
1577

>  <Formula> (144)
C17H18N3NaO3S

>  <MolWeight> (144)
367.39789

>  <Cat> (144)
S2233

>  <Name> (144)
Esomeprazole sodium

>  <Synonyms> (144)
N/A

>  <Target> (144)
ATPase

>  <Form> (144)
Sodium salt

>  <CAS> (144)
161796-78-7

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

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/11182016072D

 49 52  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (145)
1578

>  <Formula> (145)
C34H36MgN6O6S2

>  <MolWeight> (145)
713.12124

>  <Cat> (145)
S1743

>  <Name> (145)
NEXIUM (esomeprazole magnesium)

>  <Synonyms> (145)
N/A

>  <Target> (145)
Proton Pump

>  <Form> (145)
Magnesium salt

>  <CAS> (145)
161973-10-0

>  <URL> (145)
http://www.selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
Danthron.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (146)
1594

>  <Formula> (146)
C14H8O4

>  <MolWeight> (146)
240.21092

>  <Cat> (146)
S4561

>  <Name> (146)
Danthron

>  <Synonyms> (146)
chrysazin, Antrapurol

>  <Target> (146)
Others

>  <Form> (146)
Free Base

>  <CAS> (146)
117-10-2

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

$$$$
S4716 Evans Blue.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (147)
1701

>  <Formula> (147)
C34H24N6Na4O14S4

>  <MolWeight> (147)
960.80524

>  <Cat> (147)
S4716

>  <Name> (147)
Evans Blue

>  <Synonyms> (147)
Direct Blue 53

>  <Target> (147)
GluR

>  <Form> (147)
sodium salt

>  <CAS> (147)
314-13-6

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

$$$$
S4711 Esculetin.cdx
csChFnd80/11182016072D

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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (148)
1702

>  <Formula> (148)
C9H6O4

>  <MolWeight> (148)
178.14154

>  <Cat> (148)
S4711

>  <Name> (148)
Esculetin

>  <Synonyms> (148)
Cichorigenin|Aesculetin

>  <Target> (148)
Others

>  <Form> (148)
Free Base

>  <CAS> (148)
305-01-1

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

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/11182016072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (149)
1714

>  <Formula> (149)
C6H12O5

>  <MolWeight> (149)
164.15648

>  <Cat> (149)
S4701

>  <Name> (149)
2-Deoxy-D-glucose

>  <Synonyms> (149)
2-deoxyglucose, NSC 15193

>  <Target> (149)
Others

>  <Form> (149)
Free Base

>  <CAS> (149)
154-17-6

>  <URL> (149)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/11182016072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6416    2.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8583    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0636    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6109    2.3597    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
    2.4249    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    4.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4323    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    6.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    5.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (150)
1737

>  <Formula> (150)
C21H30O4

>  <MolWeight> (150)
346.4605

>  <Cat> (150)
S4752

>  <Name> (150)
Corticosterone

>  <Synonyms> (150)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (150)
Glucocorticoid Receptor

>  <Form> (150)
Free Base

>  <CAS> (150)
50-22-6

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

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/11182016072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.3642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7073    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    9.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    9.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   10.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   11.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    6.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 24 15  1  6  0  0  0
 11 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
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  1  1  0  0  0
  8 31  1  6  0  0  0
 25 32  1  1  0  0  0
 16 33  1  6  0  0  0
 27 34  1  6  0  0  0
 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (151)
1764

>  <Formula> (151)
C30H52O4

>  <MolWeight> (151)
476.73148

>  <Cat> (151)
S3617

>  <Name> (151)
(20S)-Protopanaxatriol

>  <Synonyms> (151)
g-PPT, 20(S)-APPT

>  <Target> (151)
GR,ER

>  <Form> (151)
free base

>  <CAS> (151)
34080-08-5

>  <URL> (151)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/11182016072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (152)
1789

>  <Formula> (152)
C3H5NO4

>  <MolWeight> (152)
119.0761

>  <Cat> (152)
S3652

>  <Name> (152)
3-Nitropropionic acid

>  <Synonyms> (152)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (152)
mitochondrial respiratory Complex II succin

>  <Form> (152)
free base

>  <CAS> (152)
504-88-1

>  <URL> (152)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/11182016072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (153)
1888

>  <Formula> (153)
C6H13NO4

>  <MolWeight> (153)
163.17172

>  <Cat> (153)
S3839

>  <Name> (153)
1-Deoxynojirimycin

>  <Synonyms> (153)
duvoglustat, moranolin

>  <Target> (153)
¦Á-glucosidase

>  <Form> (153)
free base

>  <CAS> (153)
19130-96-2

>  <URL> (153)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/11182016072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (154)
1905

>  <Formula> (154)
C17H26O4

>  <MolWeight> (154)
294.38594

>  <Cat> (154)
S3836

>  <Name> (154)
6-Gingerol

>  <Synonyms> (154)
CI-1011

>  <Target> (154)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (154)
free base

>  <CAS> (154)
23513-14-6

>  <URL> (154)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3930 Liquiritin.cdx
csChFnd80/11182016072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
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 11 13  1  0  0  0  0
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 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (155)
1936

>  <Formula> (155)
C21H22O9

>  <MolWeight> (155)
418.39398

>  <Cat> (155)
S3930

>  <Name> (155)
Liquiritin

>  <Synonyms> (155)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (155)
Others

>  <Form> (155)
free base

>  <CAS> (155)
551-15-5

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

$$$$
S3812 Monocrotaline.cdx
csChFnd80/11182016072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  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  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (156)
1953

>  <Formula> (156)
C16H23NO6

>  <MolWeight> (156)
325.35692

>  <Cat> (156)
S3812

>  <Name> (156)
Monocrotaline

>  <Synonyms> (156)
Crotaline

>  <Target> (156)
Others

>  <Form> (156)
free base

>  <CAS> (156)
315-22-0

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

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/11182016072D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
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  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
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  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
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 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (157)
1982

>  <Formula> (157)
C20H24O11

>  <MolWeight> (157)
440.39796

>  <Cat> (157)
S3781

>  <Name> (157)
Ginkgolide C

>  <Synonyms> (157)
BN-52022

>  <Target> (157)
Others

>  <Form> (157)
free base

>  <CAS> (157)
15291-76-6

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

$$$$
Torin 1.cdx
csChFnd80/11182016072D

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c-Myc

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403811-55-2

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905973-89-9

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http://www.selleckchem.com/products/cgk-733.html

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1355326-35-0

>  <URL> (162)
http://www.selleckchem.com/products/agi-5198.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/11182016072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (163)
2113

>  <Formula> (163)
C10H7NO4

>  <MolWeight> (163)
205.16688

>  <Cat> (163)
S4774

>  <Name> (163)
Xanthurenic Acid

>  <Synonyms> (163)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (163)
mGlu2,mGlu3

>  <Form> (163)
free base

>  <CAS> (163)
59-00-7

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

$$$$
S4775 Cortodoxone.cdx
csChFnd80/11182016072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (164)
2114

>  <Formula> (164)
C21H30O4

>  <MolWeight> (164)
346.4605

>  <Cat> (164)
S4775

>  <Name> (164)
Cortodoxone

>  <Synonyms> (164)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (164)
Glucocorticoid Receptor

>  <Form> (164)
free base

>  <CAS> (164)
152-58-9

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

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/11182016072D

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (165)
2216

>  <Formula> (165)
C32H40O8

>  <MolWeight> (165)
552.6552

>  <Cat> (165)
S3832

>  <Name> (165)
Euphorbiasteroid

>  <Synonyms> (165)
Euphorbia factor L1

>  <Target> (165)
Others

>  <Form> (165)
free base

>  <CAS> (165)
28649-59-4

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

$$$$
S3810 Scutellarin.cdx
csChFnd80/11182016072D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (166)
2289

>  <Formula> (166)
C21H18O12

>  <MolWeight> (166)
462.36042

>  <Cat> (166)
S3810

>  <Name> (166)
Scutellarin

>  <Synonyms> (166)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (166)
Others

>  <Form> (166)
free base

>  <CAS> (166)
27740-01-8

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

$$$$
untitled.cdx
csChFnd80/11182016072D

 27 26  0  0  0  0  0  0  0  0999 V2000
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Akt

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1143532-39-1

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http://www.selleckchem.com/products/azd5363.html

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csChFnd80/11182016072D

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Sodium Monofluorophosphate

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Sodium Fluorophosphate

>  <Target> (172)
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phosphatase

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Disodium salt

>  <CAS> (172)
10163-15-2

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

$$$$
IPI-145.cdx
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N/A

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PI3K

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Free Base

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1201438-56-3

>  <URL> (173)
http://www.selleckchem.com/products/ipi-145-ink1197.html

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csChFnd80/11182016072D

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SGLT

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Free Base

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864070-44-0

>  <URL> (174)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

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GDC-0349

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mTOR

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1207360-89-1

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 10  5  1  0  0  0  0
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 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
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 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (176)
2376

>  <Formula> (176)
C21H16N6O2S2

>  <MolWeight> (176)
448.52074

>  <Cat> (176)
S1118

>  <Name> (176)
XL147 analogue

>  <Synonyms> (176)
SAR245408

>  <Target> (176)
PI3K 

>  <Form> (176)
Free Base

>  <CAS> (176)
956958-53-5

>  <URL> (176)
http://www.selleckchem.com/products/XL147.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/11182016072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (177)
2380

>  <Formula> (177)
C16H15BrClN5O4S

>  <MolWeight> (177)
488.7434

>  <Cat> (177)
S1205

>  <Name> (177)
PIK-75 

>  <Synonyms> (177)
N/A

>  <Target> (177)
PI3K, DNA-PK

>  <Form> (177)
Hydrochloride

>  <CAS> (177)
372196-77-5

>  <URL> (177)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
S1037.cdx
csChFnd80/11182016072D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (178)
2385

>  <Formula> (178)
C25H52NO4P

>  <MolWeight> (178)
461.658441

>  <Cat> (178)
S1037

>  <Name> (178)
Perifosine (KRX-0401)

>  <Synonyms> (178)
NSC639966

>  <Target> (178)
Akt

>  <Form> (178)
Free Base

>  <CAS> (178)
157716-52-4

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

$$$$
D-glutamine.cdx
csChFnd80/11182016072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (179)
2388

>  <Formula> (179)
C5H10N2O3

>  <MolWeight> (179)
146.1445

>  <Cat> (179)
S1893

>  <Name> (179)
D-glutamine

>  <Synonyms> (179)
N/A

>  <Target> (179)
GluR

>  <Form> (179)
Free Base

>  <CAS> (179)
5959-95-5

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

$$$$
bms-707035.cdx
csChFnd80/11182016072D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (180)
2397

>  <Formula> (180)
C18H11N3O2S

>  <MolWeight> (180)
333.36384

>  <Cat> (180)
S1360

>  <Name> (180)
GSK1059615

>  <Synonyms> (180)
N/A

>  <Target> (180)
PI3K, mTOR

>  <Form> (180)
Free Base

>  <CAS> (180)
958852-01-2

>  <URL> (180)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/11182016072D

 32 37  0  0  0  0  0  0  0  0999 V2000
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    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
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  8 22  1  6  0  0  0
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 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
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 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (181)
2421

>  <Formula> (181)
C24H30O6

>  <MolWeight> (181)
414.4914

>  <Cat> (181)
S1707

>  <Name> (181)
Eplerenone

>  <Synonyms> (181)
Inspra

>  <Target> (181)
Glucocorticoid Receptor

>  <Form> (181)
Free Base

>  <CAS> (181)
107724-20-9

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

$$$$
(-)-Huperzine A.cdx
csChFnd80/11182016072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (182)
2435

>  <Formula> (182)
C15H18N2O

>  <MolWeight> (182)
242.31622

>  <Cat> (182)
S2251

>  <Name> (182)
(-)-Huperzine A (HupA)

>  <Synonyms> (182)
N/A

>  <Target> (182)
AChR & GluR

>  <Form> (182)
Free Base

>  <CAS> (182)
102518-79-6

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

$$$$
ly404039.cdx
csChFnd80/11182016072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3124    2.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6439    1.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9962    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  2 12  1  1  0  0  0
  1 13  1  1  0  0  0
  1 14  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  1  0  0  0
 14 18  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (183)
2443

>  <Formula> (183)
C7H9NO6S

>  <MolWeight> (183)
235.21446

>  <Cat> (183)
S6001

>  <Name> (183)
LY2140023 (LY404039)

>  <Synonyms> (183)
N/A 

>  <Target> (183)
GluR

>  <Form> (183)
Free Base

>  <CAS> (183)
635318-11-5

>  <URL> (183)
http://www.selleckchem.com/products/LY2140023(LY404039).html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/11182016072D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 18  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (184)
2455

>  <Formula> (184)
C25H19NO3S

>  <MolWeight> (184)
413.48826

>  <Cat> (184)
S2638

>  <Name> (184)
NU7441(KU-57788)

>  <Synonyms> (184)
N/A 

>  <Target> (184)
DNA-PK, PI3K

>  <Form> (184)
Free Base

>  <CAS> (184)
503468-95-9 

>  <URL> (184)
http://www.selleckchem.com/products/nu7441.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/11182016072D

 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
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 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> (185)
2463

>  <Formula> (185)
C23H14Na2O11

>  <MolWeight> (185)
512.3302

>  <Cat> (185)
S1911

>  <Name> (185)
Disodium Cromoglycate

>  <Synonyms> (185)
Gynazole

>  <Target> (185)
Calcium Channel

>  <Form> (185)
Disodium Salt

>  <CAS> (185)
15826-37-6

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

$$$$
PF-4989216.cdx
csChFnd80/11182016072D

 27 30  0  0  0  0  0  0  0  0999 V2000
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PI3K

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1276553-09-3

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http://www.selleckchem.com/products/pf-4989216.html

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AZD8186.cdx
csChFnd80/11182016072D

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2510

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N/A

>  <Target> (187)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (187)
Free Base

>  <CAS> (187)
1627494-13-6

>  <URL> (187)
http://www.selleckchem.com/products/azd8186.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/11182016072D

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Disodium (R)-2-Hydroxyglutarate

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N/A

>  <Target> (188)
Others

>  <Form> (188)
disodium salt

>  <CAS> (188)
103404-90-6

>  <URL> (188)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/11182016072D

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>  <Mol_ID> (189)
2528

>  <Formula> (189)
C24H28N8O2

>  <MolWeight> (189)
460.53152

>  <Cat> (189)
S7103

>  <Name> (189)
GDC-0032

>  <Synonyms> (189)
RG7604

>  <Target> (189)
PI3K

>  <Form> (189)
Free Base

>  <CAS> (189)
1282512-48-4

>  <URL> (189)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
Vidofludimus .cdx
csChFnd80/11182016072D

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Dehydrogenase

>  <Form> (190)
Free Base

>  <CAS> (190)
717824-30-1

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

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AZD6738

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N/A

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ATM/ATR

>  <Form> (191)
Free Base

>  <CAS> (191)
1352226-88-0

>  <URL> (191)
http://www.selleckchem.com/products/azd6738.html

$$$$

csChFnd80/11182016072D

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N/A

>  <Target> (192)
VEGFR

>  <Form> (192)
Free Base

>  <CAS> (192)
215543-92-3

>  <URL> (192)
http://www.selleckchem.com/products/su5402.html

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csChFnd80/11182016072D

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Akt

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612847-09-3

>  <URL> (193)
http://www.selleck.cn/products/akti-1-2.html

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667463-85-6

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http://www.selleck.cn/products/bio-acetoxime.html

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1608125-21-8

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61-90-5

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AZD1080

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N/A

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GSK-3

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Free Base

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612487-72-6

>  <URL> (197)
http://www.selleckchem.com/products/azd1080.html

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>  <Form> (202)
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1159824-67-5

>  <URL> (202)
http://www.selleckchem.com/products/czc24832.html

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mTOR

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1345675-02-6

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M  END
>  <Mol_ID> (204)
2648

>  <Formula> (204)
C23H22FN3O4S

>  <MolWeight> (204)
455.5018832

>  <Cat> (204)
S7035

>  <Name> (204)
XL388

>  <Synonyms> (204)
N/A

>  <Target> (204)
mTOR

>  <Form> (204)
Free Base

>  <CAS> (204)
1251156-08-7

>  <URL> (204)
http://www.selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/11182016072D

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>  <Mol_ID> (205)
2650

>  <Formula> (205)
C24H27Cl2N5O

>  <MolWeight> (205)
472.41008

>  <Cat> (205)
S7306

>  <Name> (205)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (205)
BML-275,Compound C

>  <Target> (205)
AMPK

>  <Form> (205)
Dihydrochloride

>  <CAS> (205)
1219168-18-9

>  <URL> (205)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
WZ4003.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (206)
2735

>  <Formula> (206)
C25H29ClN6O3

>  <MolWeight> (206)
496.98916

>  <Cat> (206)
S7317

>  <Name> (206)
WZ4003

>  <Synonyms> (206)
N/A

>  <Target> (206)
AMPK

>  <Form> (206)
Free Base

>  <CAS> (206)
1214265-58-3

>  <URL> (206)
http://www.selleckchem.com/products/wz4003.html

$$$$
AZ20.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (207)
2745

>  <Formula> (207)
C21H24N4O3S

>  <MolWeight> (207)
412.50526

>  <Cat> (207)
S7050

>  <Name> (207)
AZ20

>  <Synonyms> (207)
N/A

>  <Target> (207)
ATM/ATR

>  <Form> (207)
Free Base

>  <CAS> (207)
1233339-22-4

>  <URL> (207)
http://www.selleckchem.com/products/az20.html

$$$$
VE-822.cdx
csChFnd80/11182016072D

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1232416-25-9

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487021-52-3

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http://www.selleckchem.com/products/ar-a014418.html

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2776

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1-Azakenpaullone

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676596-65-9

>  <URL> (210)
http://www.selleckchem.com/products/1-azakenpaullone.html

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1432660-47-3

>  <URL> (211)
http://www.selleckchem.com/products/agi-6780.html

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csChFnd80/11182016072D

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252017-04-2

>  <URL> (212)
http://www.selleckchem.com/products/azd7545.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/11182016072D

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>  <Mol_ID> (213)
2796

>  <Formula> (213)
C6H9NO5

>  <MolWeight> (213)
175.13936

>  <Cat> (213)
S7483

>  <Name> (213)
DMOG

>  <Synonyms> (213)
Dimethyloxalylglycine

>  <Target> (213)
Hydroxylase

>  <Form> (213)
Free Base

>  <CAS> (213)
89464-63-1

>  <URL> (213)
http://www.selleckchem.com/products/dmog.html

$$$$
LM-3086.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (214)
2809

>  <Formula> (214)
C17H12N2O

>  <MolWeight> (214)
260.28998

>  <Cat> (214)
S7289

>  <Name> (214)
PFK15

>  <Synonyms> (214)
PFK-015

>  <Target> (214)
Others

>  <Form> (214)
Free Base

>  <CAS> (214)
4382-63-2

>  <URL> (214)
http://www.selleckchem.com/products/pfk15.html

$$$$
HS-173.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (215)
2810

>  <Formula> (215)
C21H18N4O4S

>  <MolWeight> (215)
422.45702

>  <Cat> (215)
S7356

>  <Name> (215)
HS-173

>  <Synonyms> (215)
N/A

>  <Target> (215)
PI3K

>  <Form> (215)
Free Base

>  <CAS> (215)
1276110-06-5

>  <URL> (215)
http://www.selleckchem.com/products/hs-173.html

$$$$
BAY 87-2243.cdx
csChFnd80/11182016072D

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M  END
>  <Mol_ID> (216)
2861

>  <Formula> (216)
C26H26F3N7O2

>  <MolWeight> (216)
525.5255496

>  <Cat> (216)
S7309

>  <Name> (216)
BAY 87-2243

>  <Synonyms> (216)
N/A

>  <Target> (216)
HIF

>  <Form> (216)
Free Base

>  <CAS> (216)
1227158-85-1

>  <URL> (216)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/11182016072D

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>  <Mol_ID> (217)
2872

>  <Formula> (217)
C19H17NO3

>  <MolWeight> (217)
307.34318

>  <Cat> (217)
S7310

>  <Name> (217)
SF1670 (PTEN inhibitor)

>  <Synonyms> (217)
N/A

>  <Target> (217)
PTEN

>  <Form> (217)
Free Base

>  <CAS> (217)
345630-40-2

>  <URL> (217)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/11182016072D

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GSK-3

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Free Base

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1129669-05-1

>  <URL> (218)
http://www.selleckchem.com/products/im-12.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/11182016072D

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2920

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C17H22N8O

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N/A

>  <Target> (219)
PI3K

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Free Base

>  <CAS> (219)
1246560-33-7

>  <URL> (219)
http://www.selleckchem.com/products/vs-5584-sb2343.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (220)
2933

>  <Formula> (220)
C18H28ClN3O5S

>  <MolWeight> (220)
433.95002

>  <Cat> (220)
S4430

>  <Name> (220)
Hydroxychloroquine Sulfate

>  <Synonyms> (220)
N/A

>  <Target> (220)
Autophagy

>  <Form> (220)
Sulfate

>  <CAS> (220)
747-36-4

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

$$$$
PX-478 2HCl.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (221)
2949

>  <Formula> (221)
C13H20Cl4N2O3

>  <MolWeight> (221)
394.1215

>  <Cat> (221)
S7612

>  <Name> (221)
PX-478 2HCl

>  <Synonyms> (221)
N/A

>  <Target> (221)
HIF

>  <Form> (221)
Dihydrochlorid

>  <CAS> (221)
685898-44-6

>  <URL> (221)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
AT13148.cdx
csChFnd80/11182016072D

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2956

>  <Formula> (222)
C17H16ClN3O

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PI3K

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934526-89-3

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1613724-42-7

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BPTES

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314045-39-1

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AMPK

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Free Base

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866405-64-3

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

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HIF

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Free Base

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927822-86-4

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http://www.selleckchem.com/products/kc7f2.html

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724741-75-7

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http://www.selleckchem.com/products/stf-31.html

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csChFnd80/11182016072D

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SGLT

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Free Base

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1018899-04-1

>  <URL> (239)
http://www.selleckchem.com/products/sotagliflozin-lx4211.html

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NCT-501.cdx
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1802088-50-1

>  <URL> (240)
http://www.selleckchem.com/products/nct-501.html

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SW033291-1.cdx
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459147-39-8

>  <URL> (241)
http://www.selleckchem.com/products/sw033291.html

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HIF

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223387-75-5

>  <URL> (243)
http://www.selleckchem.com/products/fg-2216.html

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PX-12.cdx
csChFnd80/11182016072D

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PX-12

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N/A

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Thioredoxin

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Free Base

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141400-58-0

>  <URL> (244)
http://www.selleckchem.com/products/px-12.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/11182016072D

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N/A

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HIF

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Free Base

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1154028-82-6

>  <URL> (245)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/11182016072D

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C19H27N3O6

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Daprodustat (GSK1278863)

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N/A

>  <Target> (246)
HIF

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Free Base

>  <CAS> (246)
960539-70-2

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

$$$$
CC-223.cdx
csChFnd80/11182016072D

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mTOR

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Free Base

>  <CAS> (247)
1228013-30-6

>  <URL> (247)
http://www.selleckchem.com/products/cc-223.html

$$$$
AZD3965.cdx
csChFnd80/11182016072D

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1448347-49-6

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1383716-40-2

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

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738606-46-7

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$$$$
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AG-221 (Enasidenib)

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N/A

>  <Target> (257)
Dehydrogenase

>  <Form> (257)
Free Base

>  <CAS> (257)
1446502-11-9

>  <URL> (257)
http://www.selleckchem.com/products/ag-221-enasidenib.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/11182016072D

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Fomepizole (Antizol)

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4-methylpyrazole, Antizol, Antizol-Vet

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5-alpha Reductase

>  <Form> (258)
Free Base

>  <CAS> (258)
7554-65-6

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

$$$$
LY3023414.cdx
csChFnd80/11182016072D

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3244

>  <Formula> (259)
C23H26N4O3

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406.47754

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S8322

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LY3023414

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GTPL8918

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Akt

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Free Base

>  <CAS> (259)
1386874-06-1

>  <URL> (259)
http://www.selleckchem.com/products/ly3023414.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/11182016072D

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>  <Mol_ID> (260)
3253

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C19H18F5N5O5S

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523.433736

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>  <Name> (260)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (260)
MK-8931

>  <Target> (260)
BACE

>  <Form> (260)
Trifluoroacetat

>  <CAS> (260)
1286770-55-5(free base)

>  <URL> (260)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
VO-Ohpic.cdx
csChFnd80/11182016072D

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C12H15N2O11V

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>  <Cat> (261)
S8174

>  <Name> (261)
VO-Ohpic trihydrate

>  <Synonyms> (261)
N/A

>  <Target> (261)
Others

>  <Form> (261)
trihydrate

>  <CAS> (261)
476310-60-8

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

$$$$
Shikonin.cdx
csChFnd80/11182016072D

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 10  5  1  0  0  0  0
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 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (262)
3270

>  <Formula> (262)
C16H16O5

>  <MolWeight> (262)
288.29524

>  <Cat> (262)
S8279

>  <Name> (262)
Shikonin

>  <Synonyms> (262)
N/A

>  <Target> (262)
Others

>  <Form> (262)
Free Base

>  <CAS> (262)
517-89-5

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

$$$$
AZD8835.cdx
csChFnd80/11182016072D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.5287    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1699    4.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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  4 25  1  0  0  0  0
  5 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 26  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (263)
3273

>  <Formula> (263)
C22H31N9O3

>  <MolWeight> (263)
469.54004

>  <Cat> (263)
S7966

>  <Name> (263)
AZD8835

>  <Synonyms> (263)
N/A

>  <Target> (263)
PI3K

>  <Form> (263)
Free Base

>  <CAS> (263)
1620576-64-8

>  <URL> (263)
http://www.selleckchem.com/products/azd8835.html

$$$$
Deguelin.cdx
csChFnd80/11182016072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
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 19 20  2  0  0  0  0
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  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (264)
3287

>  <Formula> (264)
C23H22O6

>  <MolWeight> (264)
394.41718

>  <Cat> (264)
S8132

>  <Name> (264)
Deguelin

>  <Synonyms> (264)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (264)
Akt

>  <Form> (264)
Free Base

>  <CAS> (264)
522-17-8

>  <URL> (264)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/11182016072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   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
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (265)
3289

>  <Formula> (265)
C3H7NO2

>  <MolWeight> (265)
89.09318

>  <Cat> (265)
S4702

>  <Name> (265)
Sarcosine

>  <Synonyms> (265)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (265)
NMDAR

>  <Form> (265)
Free Base

>  <CAS> (265)
107-97-1

>  <URL> (265)
http://www.selleckchem.com/products/sarcosine.html

$$$$
ML390.cdx
csChFnd80/11182016072D

 29 31  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
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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 13 15  2  0  0  0  0
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  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (266)
3301

>  <Formula> (266)
C21H21F3N2O3

>  <MolWeight> (266)
406.3982496

>  <Cat> (266)
S8382

>  <Name> (266)
ML390

>  <Synonyms> (266)
N/A

>  <Target> (266)
Dehydrogenase

>  <Form> (266)
Free Base

>  <URL> (266)
http://www.selleckchem.com/products/ml390.html

$$$$
GDC-0084.cdx
csChFnd80/11182016072D

 28 32  0  0  0  0  0  0  0  0999 V2000
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1254036-71-9

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http://www.selleckchem.com/products/gsk2269557.html

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125314-13-8

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1799753-84-6

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>  <Mol_ID> (280)
3431

>  <Formula> (280)
C24H18N2O3S

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>  <Cat> (280)
S8427

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LTURM34

>  <Synonyms> (280)
N/A

>  <Target> (280)
DNA-PK

>  <Form> (280)
free base

>  <CAS> (280)
1879887-96-3

>  <URL> (280)
http://www.selleckchem.com/products/lturm34.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/11182016072D

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>  <Mol_ID> (281)
3433

>  <Formula> (281)
C17H17F2N5O3S

>  <MolWeight> (281)
409.4103864

>  <Cat> (281)
S8564

>  <Name> (281)
Verubecestat (MK-8931)

>  <Synonyms> (281)
N/A

>  <Target> (281)
BACE2 ,BACE1

>  <Form> (281)
free base

>  <CAS> (281)
1286770-55-5

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

$$$$
GDC-0326.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (282)
3439

>  <Formula> (282)
C19H22N6O3

>  <MolWeight> (282)
382.41638

>  <Cat> (282)
S8157

>  <Name> (282)
GDC-0326

>  <Synonyms> (282)
N/A

>  <Target> (282)
PI3K¦Á,PI3K¦Ä,PI3K¦Ã,PI3K¦Â

>  <Form> (282)
free base

>  <CAS> (282)
1282514-88-8

>  <URL> (282)
http://www.selleckchem.com/products/gdc-0326.html#s_ref

$$$$
3BDO.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (283)
3447

>  <Formula> (283)
C18H17NO5

>  <MolWeight> (283)
327.33128

>  <Cat> (283)
S8317

>  <Name> (283)
3BDO

>  <Synonyms> (283)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (283)
FKBP1A

>  <Form> (283)
free base

>  <CAS> (283)
890405-51-3

>  <URL> (283)
http://www.selleckchem.com/products/3bdo.html

$$$$
SF2523.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (284)
3452

>  <Formula> (284)
C19H17NO5S

>  <MolWeight> (284)
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>  <Cat> (284)
S8589

>  <Name> (284)
SF2523

>  <Synonyms> (284)
N/A

>  <Target> (284)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (284)
free base

>  <CAS> (284)
1174428-47-7

>  <URL> (284)
http://www.selleckchem.com/products/sf2523.html

$$$$
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csChFnd80/11182016072D

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C30H24N8O2

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IPI-549

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N/A

>  <Target> (285)
PI3K¦Ã

>  <CAS> (285)
1693758-51-8

>  <URL> (285)
http://www.selleckchem.com/products/ipi-549.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/11182016072D

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3463

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C22H28O7

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404.45352

>  <Cat> (286)
S8558

>  <Name> (286)
Tofogliflozin(CSG 452)

>  <Synonyms> (286)
N/A

>  <Target> (286)
hSGLT2

>  <Form> (286)
hydrate 

>  <CAS> (286)
1201913-82-7

>  <URL> (286)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/11182016072D

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>  <Mol_ID> (287)
3465

>  <Formula> (287)
C19H17N5O3

>  <MolWeight> (287)
363.36998

>  <Cat> (287)
S8581

>  <Name> (287)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (287)
N/A

>  <Target> (287)
PI3K¦Á 

>  <Form> (287)
Free base

>  <CAS> (287)
1268454-23-4

>  <URL> (287)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA).cdx
csChFnd80/11182016072D

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>  <Mol_ID> (288)
3466

>  <Formula> (288)
C10H7NO3

>  <MolWeight> (288)
189.16748

>  <Cat> (288)
S8612

>  <Name> (288)
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA)

>  <Synonyms> (288)
N/A

>  <Target> (288)
MCT

>  <Form> (288)
free base

>  <CAS> (288)
28166-41-8

>  <URL> (288)
http://www.selleckchem.com/products/alpha-cyano-4-hydroxycinnamic-acid-alpha-chca.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/11182016072D

  7  6  0  0  0  0  0  0  0  0999 V2000
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3467

>  <Formula> (289)
C2HCl2NaO2

>  <MolWeight> (289)
150.92391

>  <Cat> (289)
S8615

>  <Name> (289)
Sodium dichloroacetate (DCA)

>  <Synonyms> (289)
bichloroacetic acid, BCA

>  <Target> (289)
PDK

>  <Form> (289)
sodium salt

>  <CAS> (289)
2156-56-1

>  <URL> (289)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
Autophinib.cdx
csChFnd80/11182016072D

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autophagy

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free base

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1644443-47-9

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

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free base

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934593-90-5

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http://www.selleckchem.com/products/lw-6.html

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IDH1,IDH2 

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1644545-52-7

>  <URL> (292)
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1916571-90-8

>  <URL> (293)
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>  <Mol_ID> (294)
3481

>  <Formula> (294)
C21H21FO5S

>  <MolWeight> (294)
404.4518432

>  <Cat> (294)
S8637

>  <Name> (294)
Ipragliflozin (ASP1941)

>  <Synonyms> (294)
N/A

>  <Target> (294)
SGLT2 

>  <Form> (294)
free base

>  <CAS> (294)
761423-87-4

>  <URL> (294)
http://www.selleckchem.com/products/ipragliflozin-asp-1941.html

$$$$
PF-06409577.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (295)
3494

>  <Formula> (295)
C19H16ClNO3

>  <MolWeight> (295)
341.78824

>  <Cat> (295)
S8335

>  <Name> (295)
PF-06409577

>  <Synonyms> (295)
N/A

>  <Target> (295)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (295)
free base

>  <CAS> (295)
1467057-23-3

>  <URL> (295)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/11182016072D

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>  <Mol_ID> (296)
3497

>  <Formula> (296)
C18H19NO2S2

>  <MolWeight> (296)
345.47896

>  <Cat> (296)
S8616

>  <Name> (296)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (296)
N/A

>  <Target> (296)
PKM2

>  <Form> (296)
free base

>  <CAS> (296)
94164-88-2

>  <URL> (296)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
3PO.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (297)
3527

>  <Formula> (297)
C13H10N2O

>  <MolWeight> (297)
210.2313

>  <Cat> (297)
S7639

>  <Name> (297)
3PO

>  <Synonyms> (297)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (297)
PFKFB3

>  <Form> (297)
free base

>  <CAS> (297)
18550-98-6

>  <URL> (297)
http://www.selleckchem.com/products/3po.html

$$$$
S5146 3-Methylpyrazole.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (298)
3528

>  <Formula> (298)
C4H6N2

>  <MolWeight> (298)
82.10384

>  <Cat> (298)
S5146

>  <Name> (298)
3-Methylpyrazole

>  <Synonyms> (298)
3-MP

>  <Target> (298)
Others

>  <Form> (298)
free base

>  <CAS> (298)
1453-58-3

>  <URL> (298)
http://www.selleckchem.com/products/3-methylpyrazole.html

$$$$
IPI-3063.cdx
csChFnd80/11182016072D

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>  <Mol_ID> (299)
3567

>  <Formula> (299)
C25H25N7O2

>  <MolWeight> (299)
455.5117

>  <Cat> (299)
S7335

>  <Name> (299)
IPI-3063

>  <Synonyms> (299)
N/A

>  <Target> (299)
p110¦Ä

>  <Form> (299)
free base

>  <CAS> (299)
1425043-73-7

>  <URL> (299)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/11182016072D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (300)
3685

>  <Formula> (300)
C23H18FN5O2

>  <MolWeight> (300)
415.4197232

>  <Cat> (300)
S8672

>  <Name> (300)
Tenalisib (RP6530)

>  <Synonyms> (300)
N/A

>  <Target> (300)
PI3K

>  <Form> (300)
free base

>  <CAS> (300)
1639417-53-0

>  <URL> (300)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/11182016072D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (301)
3706

>  <Formula> (301)
C20H20N8Na2O5

>  <MolWeight> (301)
498.40294

>  <Cat> (301)
S5097

>  <Name> (301)
Methotrexate disodium

>  <Synonyms> (301)
N/A

>  <Target> (301)
DHFR,Dehydrogenase

>  <Form> (301)
disodium salt

>  <CAS> (301)
7413-34-5

>  <URL> (301)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/11182016072D

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    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  1  0  0  0
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  5 10  1  0  0  0  0
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  6 11  2  0  0  0  0
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 13 18  1  6  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (302)
3743

>  <Formula> (302)
C10H16N5O8P

>  <MolWeight> (302)
365.236501

>  <Cat> (302)
S5284

>  <Name> (302)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (302)
5'-Adenylic acid, 5'-AMP

>  <Target> (302)
AMPK

>  <Form> (302)
hydrate 

>  <CAS> (302)
18422-05-4

>  <URL> (302)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5313 SC66.cdx
csChFnd80/11182016072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (303)
3764

>  <Formula> (303)
C18H16N2O

>  <MolWeight> (303)
276.33244

>  <Cat> (303)
S5313

>  <Name> (303)
SC66

>  <Synonyms> (303)
N/A

>  <Target> (303)
Akt

>  <Form> (303)
free base

>  <CAS> (303)
871361-88-5

>  <URL> (303)
http://selleckchem.com/products/sc66.html

$$$$
S5317 UK 5099.cdx
csChFnd80/11182016072D

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 15 20  2  0  0  0  0
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  3  8  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (304)
3767

>  <Formula> (304)
C18H12N2O2

>  <MolWeight> (304)
288.30008

>  <Cat> (304)
S5317

>  <Name> (304)
UK 5099

>  <Synonyms> (304)
N/A

>  <Target> (304)
Others

>  <CAS> (304)
56396-35-1

>  <URL> (304)
http://selleckchem.com/products/uk5099.html

$$$$
AZD1390.cdx
csChFnd80/11182016072D

 35 39  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 11  1  0  0  0  0
M  END
>  <Mol_ID> (305)
3770

>  <Formula> (305)
C27H32FN5O2

>  <MolWeight> (305)
477.5736832

>  <Cat> (305)
S8680

>  <Name> (305)
AZD1390

>  <Synonyms> (305)
N/A

>  <Target> (305)
ATM/ATR

>  <Form> (305)
free base

>  <CAS> (305)
2089288-03-7

>  <URL> (305)
http://selleckchem.com/products/azd1390.html

$$$$
bpV (HOpic).cdx
csChFnd80/11182016072D

 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
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   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (306)
3823

>  <Formula> (306)
C6H4K2NO8V

>  <MolWeight> (306)
347.23596

>  <Cat> (306)
S8651

>  <Name> (306)
bpV (HOpic)

>  <Synonyms> (306)
Bisperoxovanadium(HOpic)

>  <Target> (306)
PTEN

>  <Form> (306)
potassium 

>  <CAS> (306)
722494-26-0

>  <URL> (306)
http://selleckchem.com/products/bpv-hopic.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/11182016072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (307)
3831

>  <Formula> (307)
C21H28O2

>  <MolWeight> (307)
312.44582

>  <Cat> (307)
S3792

>  <Name> (307)
Guggulsterone E&Z

>  <Synonyms> (307)
N/A

>  <Target> (307)
FXR

>  <Form> (307)
free base

>  <CAS> (307)
95975-55-6

>  <URL> (307)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/11182016072D

 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
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  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> (308)
3848

>  <Formula> (308)
C3H8NO6P

>  <MolWeight> (308)
185.072481

>  <Cat> (308)
S5137

>  <Name> (308)
O-Phospho-L-serine

>  <Synonyms> (308)
Dexfosfoserine

>  <Target> (308)
GluR

>  <Form> (308)
free base

>  <CAS> (308)
407-41-0

>  <URL> (308)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/11182016072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (309)
3852

>  <Formula> (309)
C14H10F3NO5

>  <MolWeight> (309)
329.2281096

>  <Cat> (309)
S5325

>  <Name> (309)
Nitisinone

>  <Synonyms> (309)
N/A

>  <Target> (309)
Others

>  <Form> (309)
free base

>  <CAS> (309)
104206-65-7

>  <URL> (309)
http://selleckchem.com/products/nitisinone.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/11182016072D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (310)
3888

>  <Formula> (310)
C22H42O2

>  <MolWeight> (310)
338.56768

>  <Cat> (310)
S5383

>  <Name> (310)
Erucic acid

>  <Synonyms> (310)
cis-13-docosenoic acid

>  <Target> (310)
Others

>  <Form> (310)
free base

>  <CAS> (310)
112-86-7

>  <URL> (310)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/11182016072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (311)
3900

>  <Formula> (311)
C8H8O3

>  <MolWeight> (311)
152.14732

>  <Cat> (311)
S5425

>  <Name> (311)
Phenylglyoxal hydrate

>  <Synonyms> (311)
1-Phenylethanedione hydrate

>  <Target> (311)
Dehydrogenase

>  <Form> (311)
free base

>  <CAS> (311)
1075-06-5

>  <URL> (311)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/11182016072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (312)
3901

>  <Formula> (312)
C3H3BrO3

>  <MolWeight> (312)
166.95812

>  <Cat> (312)
S5426

>  <Name> (312)
Bromopyruvic acid

>  <Synonyms> (312)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (312)
Others

>  <Form> (312)
free base

>  <CAS> (312)
1113-59-3

>  <URL> (312)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/11182016072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    0.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8414    4.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (313)
3923

>  <Formula> (313)
C20H20O4

>  <MolWeight> (313)
324.3704

>  <Cat> (313)
S5456

>  <Name> (313)
Isobavachalcone

>  <Synonyms> (313)
Corylifolinin

>  <Target> (313)
Anti-infection

>  <Form> (313)
free base

>  <CAS> (313)
20784-50-3

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

$$$$
S5486 Fluorometholone.cdx
csChFnd80/11182016072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614    6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (314)
3941

>  <Formula> (314)
C22H29FO4

>  <MolWeight> (314)
376.4616632

>  <Cat> (314)
S5486

>  <Name> (314)
Fluorometholone

>  <Synonyms> (314)
Oxylone

>  <Target> (314)
Glucocorticoid Receptor

>  <Form> (314)
free base

>  <CAS> (314)
426-13-1

>  <URL> (314)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5518 D-Glucose 6-phosphate disodium salt.cdx
csChFnd80/11182016072D

 18 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3995    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2032    2.8015    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.7657    0.8327    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (315)
3950

>  <Formula> (315)
C6H11Na2O9P

>  <MolWeight> (315)
304.099441

>  <Cat> (315)
S5518

>  <Name> (315)
D-Glucose 6-phosphate disodium salt

>  <Synonyms> (315)
N/A

>  <Target> (315)
Others

>  <Form> (315)
disodium salt

>  <CAS> (315)
3671-99-6

>  <URL> (315)
http://selleckchem.com/products/d-glucose-6-phosphate-disodium-salt.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/11182016072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (316)
3965

>  <Formula> (316)
C3H7NO3

>  <MolWeight> (316)
105.09258

>  <Cat> (316)
S5545

>  <Name> (316)
DL-Serine

>  <Synonyms> (316)
N/A

>  <Target> (316)
PKM

>  <CAS> (316)
302-84-1

>  <URL> (316)
http://selleckchem.com/products/dl-serine.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/11182016072D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14 18  1  0  0  0  0
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 31 33  1  6  0  0  0
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M  END
>  <Mol_ID> (317)
3977

>  <Formula> (317)
C24H35ClO9

>  <MolWeight> (317)
502.9823

>  <Cat> (317)
S5566

>  <Name> (317)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (317)
N/A

>  <Target> (317)
SGLT

>  <Form> (317)
monohydrate

>  <CAS> (317)
960404-48-2

>  <URL> (317)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/11182016072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.1213    3.5071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527    4.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (318)
4040

>  <Formula> (318)
C22H28F2O5

>  <MolWeight> (318)
410.4515264

>  <Cat> (318)
S5360

>  <Name> (318)
Diflorasone

>  <Synonyms> (318)
N/A

>  <Target> (318)
Glucocorticoid receptor

>  <Form> (318)
free base

>  <CAS> (318)
2557-49-5

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

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/11182016072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.2455    2.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (319)
4050

>  <Formula> (319)
C22H25ClO7

>  <MolWeight> (319)
436.8827

>  <Cat> (319)
S5413

>  <Name> (319)
Ertugliflozin

>  <Synonyms> (319)
PF-04971729?

>  <Target> (319)
SGLT2

>  <Form> (319)
free base

>  <CAS> (319)
1210344-57-2

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

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/11182016072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3139    4.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (320)
4067

>  <Formula> (320)
C23H32O6

>  <MolWeight> (320)
404.49658

>  <Cat> (320)
S5501

>  <Name> (320)
Hydrocortisone acetate

>  <Synonyms> (320)
Hydrocortisone 21-acetate

>  <Target> (320)
Glucocorticoid receptor

>  <Form> (320)
free base

>  <CAS> (320)
18325

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

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/11182016072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  1  4  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (321)
4129

>  <Formula> (321)
C15H24N2O2

>  <MolWeight> (321)
264.36326

>  <Cat> (321)
S9384

>  <Name> (321)
Sophocarpine Monohydrate

>  <Form> (321)
free base

>  <CAS> (321)
 145572-44-7

$$$$

csChFnd80/11182016072D

 63 68  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (322)
4212

>  <Formula> (322)
C48H52F2O11S2

>  <MolWeight> (322)
907.0466864

>  <Cat> (322)
S5901

>  <Name> (322)
Canagliflozin hemihydrate

>  <Synonyms> (322)
N/A

>  <Target> (322)
SGLT

>  <Form> (322)
hemihydrate

>  <CAS> (322)
928672-86-0

>  <URL> (322)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/11182016072D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.7472    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (323)
4244

>  <Formula> (323)
C17H16N4O2S2

>  <MolWeight> (323)
372.46454

>  <Cat> (323)
S7302

>  <Name> (323)
TEPP-46 (ML265, CID-44246499, NCGC00186528)

>  <Synonyms> (323)
N/A

>  <Target> (323)
PKM

>  <Form> (323)
Free Base

>  <CAS> (323)
1221186-53-3

>  <URL> (323)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/11182016072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (324)
4247

>  <Formula> (324)
C17H12F3NO4S

>  <MolWeight> (324)
383.3416896

>  <Cat> (324)
S8352

>  <Name> (324)
PT2385

>  <Synonyms> (324)
N/A

>  <Target> (324)
HIF

>  <Form> (324)
Free Base

>  <CAS> (324)
1672665-49-4

>  <URL> (324)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/11182016072D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (325)
4251

>  <Formula> (325)
C23H14ClF3N6O

>  <MolWeight> (325)
482.8450696

>  <Cat> (325)
S8560

>  <Name> (325)
Seletalisib (UCB-5857)

>  <Synonyms> (325)
N/A

>  <Target> (325)
PI3K

>  <Form> (325)
Free Base

>  <CAS> (325)
1362850-20-1

>  <URL> (325)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/11182016072D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (326)
4255

>  <Formula> (326)
C24H18ClN3O3

>  <MolWeight> (326)
431.87102

>  <Cat> (326)
S8654

>  <Name> (326)
ex229 (compound 991)

>  <Synonyms> (326)
N/A

>  <Target> (326)
AMPK

>  <Form> (326)
Free Base

>  <CAS> (326)
1219739-36-2

>  <URL> (326)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/11182016072D

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M  END
>  <Mol_ID> (327)
4265

>  <Formula> (327)
C17H20F3N7O2

>  <MolWeight> (327)
411.3816096

>  <Cat> (327)
S8738

>  <Name> (327)
Bimiralisib (PQR309)

>  <Synonyms> (327)
N/A

>  <Target> (327)
PI3K

>  <Form> (327)
Free Base

>  <CAS> (327)
1225037-39-7

>  <URL> (327)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/11182016072D

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M  END
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4271

>  <Formula> (328)
C21H25F3N6O2

>  <MolWeight> (328)
450.4574096

>  <Cat> (328)
S8752

>  <Name> (328)
leniolisib(CDZ 173)

>  <Synonyms> (328)
N/A

>  <Target> (328)
PI3K

>  <Form> (328)
Free Base

>  <CAS> (328)
1354690-24-6

>  <URL> (328)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/11182016072D

 36 41  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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16  9  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  7  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 27  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 35 30  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <Mol_ID> (329)
4278

>  <Formula> (329)
C26H23FN8O

>  <MolWeight> (329)
482.5122232

>  <Cat> (329)
S8764

>  <Name> (329)
IITZ-01

>  <Synonyms> (329)
N/A

>  <Target> (329)
Autophagy

>  <Form> (329)
Free Base

>  <CAS> (329)
1807988-47-1

>  <URL> (329)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/11182016072D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 15 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 23  8  1  0  0  0  0
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 26  8  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (330)
4280

>  <Formula> (330)
C23H32N2O2

>  <MolWeight> (330)
368.51238

>  <Cat> (330)
S8771

>  <Name> (330)
IDF-11774

>  <Synonyms> (330)
N/A

>  <Target> (330)
HIF

>  <Form> (330)
Free Base

>  <CAS> (330)
1429054-28-3

>  <URL> (330)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/11182016072D

 23 25  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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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 18 21  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (331)
4357

>  <Formula> (331)
C16H12O7

>  <MolWeight> (331)
316.26228

>  <Cat> (331)
S9111

>  <Name> (331)
Isorhamnetin

>  <Form> (331)
free base

>  <CAS> (331)
480-19-3

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/11182016072D

 65 73  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (332)
4360

>  <Formula> (332)
C44H70O16

>  <MolWeight> (332)
855.017

>  <Cat> (332)
S9114

>  <Name> (332)
Polyphyllin I

>  <Form> (332)
free base

>  <CAS> (332)
50773-41-6

$$$$
S9172 Phellodendrine.cdx
csChFnd80/11182016072D

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 11  4  1  0  0  0  0
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 13  6  1  0  0  0  0
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 12  7  2  0  0  0  0
 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (333)
4405

>  <Formula> (333)
C20H24NO4+

>  <MolWeight> (333)
342.40886

>  <Cat> (333)
S9172

>  <Name> (333)
Phellodendrine

>  <Form> (333)
free base

>  <CAS> (333)
6873-13-8

$$$$
S9190 Oroxin B.cdx
csChFnd80/11182016072D

 42 46  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (334)
4420

>  <Formula> (334)
C27H30O15

>  <MolWeight> (334)
594.5181

>  <Cat> (334)
S9190

>  <Name> (334)
Oroxin B

>  <Form> (334)
free base

>  <CAS> (334)
114482-86-9

$$$$

csChFnd80/11182016072D

 21 24  0  0  0  0  0  0  0  0999 V2000
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 14 19  2  0  0  0  0
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M  END
>  <Mol_ID> (335)
4440

>  <Formula> (335)
C16H11N3O2

>  <MolWeight> (335)
277.27744

>  <Cat> (335)
S2009

>  <Name> (335)
Indirubin-3'-monoxime

>  <Synonyms> (335)
Indirubin-3'-oxime

>  <Target> (335)
CDK

>  <Form> (335)
Free Base

>  <CAS> (335)
160807-49-8

>  <URL> (335)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$

csChFnd80/11182016072D

  6  5  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (336)
4740

>  <Formula> (336)
C3H7NO2

>  <MolWeight> (336)
89.09318

>  <Cat> (336)
S5526

>  <Name> (336)
¦Â-Alanine

>  <Synonyms> (336)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (336)
Others

>  <Form> (336)
Free Base

>  <CAS> (336)
107-95-9

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

$$$$

csChFnd80/11182016072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    4.8783    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0655    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8871    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8649    1.4178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6176    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4591    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6176    4.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4328    3.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4591    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695    5.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374    3.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4253    6.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8861    7.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    3.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    1.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 16 21  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
  3 29  1  6  0  0  0
M  END
>  <Mol_ID> (337)
4759

>  <Formula> (337)
C22H29FO4

>  <MolWeight> (337)
376.4616632

>  <Cat> (337)
S5685

>  <Name> (337)
Desoximetasone

>  <Synonyms> (337)
Desoxymethasone, Desoximetasonum

>  <Target> (337)
Glucocorticoid Recep

>  <Form> (337)
Free Base

>  <CAS> (337)
382-67-2

>  <URL> (337)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/11182016072D

 44 42  0  0  0  0  0  0  0  0999 V2000
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   10.9119    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (338)
4787

>  <Formula> (338)
C26H52N6O11S

>  <MolWeight> (338)
656.78968

>  <Cat> (338)
S5742

>  <Name> (338)
Deferoxamine mesylate

>  <Synonyms> (338)
desferrioxamine B

>  <Target> (338)
Others

>  <Form> (338)
mesylate

>  <CAS> (338)
138-14-7

>  <URL> (338)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/11182016072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2522    6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    5.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    7.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    4.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    8.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4688    6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4688    7.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6944    8.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 11  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 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  1  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (339)
4792

>  <Formula> (339)
C21H24O9

>  <MolWeight> (339)
420.40986

>  <Cat> (339)
S5748

>  <Name> (339)
4¡ä-Deoxyphlorizin

>  <Synonyms> (339)
N/A

>  <Target> (339)
Others

>  <Form> (339)
Free Base

>  <CAS> (339)
4319-68-0

>  <URL> (339)
http://www.selleckchem.com/products/4-deoxyphlorizin.html

$$$$

csChFnd80/11182016072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (340)
4832

>  <Formula> (340)
C15H11Cl2NO3

>  <MolWeight> (340)
324.15874

>  <Cat> (340)
S5800

>  <Name> (340)
Alda 1

>  <Synonyms> (340)
N/A

>  <Target> (340)
Dehydrogenase

>  <Form> (340)
Free Base

>  <CAS> (340)
349438-38-6

>  <URL> (340)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/11182016072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    4.8489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    5.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    1.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (341)
4844

>  <Formula> (341)
C12H17N3O3S

>  <MolWeight> (341)
283.34668

>  <Cat> (341)
S5814

>  <Name> (341)
cariporide

>  <Synonyms> (341)
N/A

>  <Target> (341)
Sodium Channel

>  <Form> (341)
Free Base

>  <CAS> (341)
159138-80-4

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

$$$$

csChFnd80/11182016072D

 30 34  0  0  0  0  0  0  0  0999 V2000
    8.3150    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2528    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 22  1  0  0  0  0
 12 14  1  0  0  0  0
  2 12  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
  3 24  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (342)
4848

>  <Formula> (342)
C21H16FN7O

>  <MolWeight> (342)
401.3964432

>  <Cat> (342)
S5818

>  <Name> (342)
acalisib (GS-9820)

>  <Synonyms> (342)
CAL-120

>  <Target> (342)
PI3K

>  <Form> (342)
Free Base

>  <CAS> (342)
870281-34-8

>  <URL> (342)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/11182016072D

 33 37  0  0  0  0  0  0  0  0999 V2000
   17.4509    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0509    3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9542    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509    3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476    4.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3476    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1476    4.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542    2.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0575    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2444    5.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    5.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245    4.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184    6.7591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    6.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738    7.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489    7.0131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  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
 12 16  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
 14 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  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 32  1  0  0  0  0
 27 32  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  1  0  0  0  0
 19 33  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (343)
4871

>  <Formula> (343)
C27H19ClN2O3

>  <MolWeight> (343)
454.90436

>  <Cat> (343)
S8803

>  <Name> (343)
MK-3903

>  <Synonyms> (343)
N/A

>  <Target> (343)
AMPK

>  <Form> (343)
Free Base

>  <CAS> (343)
1219737-12-8

>  <URL> (343)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/11182016072D

 12 12  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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (344)
4985

>  <Formula> (344)
C10H10O2

>  <MolWeight> (344)
162.1852

>  <Cat> (344)
S6221

>  <Name> (344)
Methyl cinnamate

>  <Synonyms> (344)
N/A

>  <Target> (344)
Others

>  <Form> (344)
free base

>  <CAS> (344)
103-26-4

>  <URL> (344)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/11182016072D

  7  5  0  0  0  0  0  0  0  0999 V2000
    4.8476    1.3796    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (345)
4996

>  <Formula> (345)
C3H5NaO3

>  <MolWeight> (345)
112.05977

>  <Cat> (345)
S6010

>  <Name> (345)
Sodium L-lactate

>  <Synonyms> (345)
N/A

>  <Target> (345)
Others

>  <Form> (345)
free base

>  <CAS> (345)
867-56-1

>  <URL> (345)
http://www.selleck.cn/products/sodium-l-lactate.html

$$$$

csChFnd80/11182016072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  6  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (346)
5009

>  <Formula> (346)
C6H12O6

>  <MolWeight> (346)
180.15588

>  <Cat> (346)
S6028

>  <Name> (346)
¦Á-D-Glucose anhydrous

>  <Synonyms> (346)
N/A

>  <Target> (346)
Others

>  <Form> (346)
free base

>  <CAS> (346)
492-62-6

>  <URL> (346)
http://www.selleck.cn/products/a-d-glucose-anhydrous.html

$$$$

csChFnd80/11182016072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (347)
5108

>  <Formula> (347)
C5H8O3

>  <MolWeight> (347)
116.11522

>  <Cat> (347)
S6243

>  <Name> (347)
Ethyl pyruvate

>  <Synonyms> (347)
CTI-01

>  <Target> (347)
Immunology & Inflamm

>  <Form> (347)
free base

>  <CAS> (347)
617-35-6

>  <URL> (347)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/11182016072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    4.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (348)
5118

>  <Formula> (348)
C9H10O2

>  <MolWeight> (348)
150.1745

>  <Cat> (348)
S6254

>  <Name> (348)
Hydrocinnamic acid

>  <Synonyms> (348)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (348)
Others

>  <Form> (348)
free base

>  <CAS> (348)
501-52-0

>  <URL> (348)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/11182016072D

 46 48  0  0  0  0  0  0  0  0999 V2000
   11.8972   13.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3458   14.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5631   12.8494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0286   12.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7309   14.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296   15.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   13.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1211   11.5234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1533   13.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652   15.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3662   17.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   12.8423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7212   11.5095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9448   10.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7637   17.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8652   15.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   13.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911   10.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   12.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   12.8095    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1673   11.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   13.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   14.1252    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8005   11.1986    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.0777    9.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   10.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   12.5611    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0309    8.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    7.5136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5841    6.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    6.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4245    5.5383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0564    5.2559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    4.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    3.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    3.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   12.5532    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3346   14.2303    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  6  0  0  0
 32 35  1  1  0  0  0
 32 33  1  0  0  0  0
 33 36  1  6  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <Mol_ID> (349)
5190

>  <Formula> (349)
C21H27N7Na2O14P2

>  <MolWeight> (349)
709.404642

>  <Cat> (349)
S6349

>  <Name> (349)
NADH, disodium salt hydrate

>  <Synonyms> (349)
N/A

>  <Target> (349)
Others

>  <Form> (349)
hydrate

>  <CAS> (349)
606-68-8

>  <URL> (349)
http://www.selleck.cn/products/nadh-disodium-salt-hydrate.html

$$$$

csChFnd80/11182016072D

 59 65  0  0  0  0  0  0  0  0999 V2000
    2.7179    6.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438    6.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    7.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    8.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    8.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    9.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   10.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    6.4741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    4.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   10.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1480   10.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    9.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   10.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7845    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118    9.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   10.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5367    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   11.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   10.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9615    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9702    8.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1876    7.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4034    8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4088    9.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1984   10.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4497   10.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5134   11.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5910   12.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8188   10.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5847   13.2042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.9992   13.2001    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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  7  1  1  0  0  0  0
  5  8  1  6  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 18 13  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 32  1  0  0  0  0
M  END
>  <Mol_ID> (350)
5200

>  <Formula> (350)
C42H45ClN8O7S

>  <MolWeight> (350)
841.3741

>  <Cat> (350)
S8762

>  <Name> (350)
dBET6

>  <Synonyms> (350)
N/A

>  <Target> (350)
Epigenetic Reader Do

>  <Form> (350)
free base

>  <CAS> (350)
1950634-92-0

>  <URL> (350)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/11182016072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.3623    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4578    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (351)
5202

>  <Formula> (351)
C25H26N8O2S2

>  <MolWeight> (351)
534.65634

>  <Cat> (351)
S8778

>  <Name> (351)
UPGL00004

>  <Synonyms> (351)
N/A

>  <Target> (351)
Glutaminase

>  <Form> (351)
free base

>  <CAS> (351)
1890169-95-5

>  <URL> (351)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/11182016072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4515    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6640    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3013    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2391    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9386    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3634    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <Mol_ID> (352)
5205

>  <Formula> (352)
C18H11F3N2O

>  <MolWeight> (352)
328.2879496

>  <Cat> (352)
S8807

>  <Name> (352)
PFK158

>  <Synonyms> (352)
N/A

>  <Target> (352)
Autophagy

>  <Form> (352)
free base

>  <CAS> (352)
1462249-75-7

>  <URL> (352)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/11182016072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8505    1.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (353)
5238

>  <Formula> (353)
C5H9NO4

>  <MolWeight> (353)
147.12926

>  <Cat> (353)
S6266

>  <Name> (353)
(S)-Glutamic acid

>  <Synonyms> (353)
L-Glutamic acid

>  <Target> (353)
GluR

>  <Form> (353)
free base

>  <CAS> (353)
56-86-0

>  <URL> (353)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/11182016072D

 23 19  0  0  0  0  0  0  0  0999 V2000
   10.2673    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0549    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4798    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2673    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6300    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8425    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6922    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9047    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.2052    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1171    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8195    2.6791    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8860    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8854    3.3652    0.0000 Na  0  3  0  0  0  0  0  0  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
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (354)
5241

>  <Formula> (354)
C6H11Na3O12P2

>  <MolWeight> (354)
406.061172

>  <Cat> (354)
S6290

>  <Name> (354)
D-Fructose-1,6-diphosphate trisodium salt octahydrate

>  <Synonyms> (354)
FBP trisodium salt octahydrate

>  <Target> (354)
Others

>  <Form> (354)
trisodium salt octahydrate

>  <CAS> (354)
38099-82-0

>  <URL> (354)
http://www.selleck.cn/products/d-fructose-1-6-diphosphate-trisodium-salt-octahydrate.html

$$$$

csChFnd80/11182016072D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  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  7  1  0  0  0  0
  5  6  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 29 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (355)
5276

>  <Formula> (355)
C24H29N3O2

>  <MolWeight> (355)
391.50596

>  <Cat> (355)
S2799

>  <Name> (355)
Daporinad (FK866, APO866)

>  <Synonyms> (355)
N/A

>  <Target> (355)
Transferase

>  <Form> (355)
Free Base

>  <CAS> (355)
658084-64-1

>  <URL> (355)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/11182016072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2359    6.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   11.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20  7  1  0  0  0  0
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5320

>  <Formula> (356)
C23H26N6O2

>  <MolWeight> (356)
418.49154

>  <Cat> (356)
S6414

>  <Name> (356)
Apilimod

>  <Synonyms> (356)
STA-5326

>  <Target> (356)
PI3K

>  <Form> (356)
Free Base

>  <CAS> (356)
541550-19-0

>  <URL> (356)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/11182016072D

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 10  6  1  0  0  0  0
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>  <Mol_ID> (357)
5323

>  <Formula> (357)
C21H20N4O

>  <MolWeight> (357)
344.4097

>  <Cat> (357)
S6417

>  <Name> (357)
GK921

>  <Synonyms> (357)
N/A

>  <Target> (357)
Glutaminase

>  <Form> (357)
Free Base

>  <CAS> (357)
1025015-40-0

>  <URL> (357)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/11182016072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  1  4  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (358)
5341

>  <Formula> (358)
C17H19N3O2S

>  <MolWeight> (358)
329.41666

>  <Cat> (358)
S6438

>  <Name> (358)
Ufiprazole

>  <Synonyms> (358)
Omeprazole sulfide

>  <Target> (358)
Others

>  <Form> (358)
Free Base

>  <CAS> (358)
73590-85-9

>  <URL> (358)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/11182016072D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   10.5490    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (359)
5360

>  <Formula> (359)
C10H13N3O5S

>  <MolWeight> (359)
287.29232

>  <Cat> (359)
S6459

>  <Name> (359)
Nifurtimox

>  <Synonyms> (359)
BAY-2502

>  <Target> (359)
Anti-infection

>  <Form> (359)
Free Base

>  <CAS> (359)
23256-30-6

>  <URL> (359)
http://www.selleck.cn/products/nifurtimox.html

$$$$

csChFnd80/11182016072D

 39 42  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 18 13  1  0  0  0  0
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 23  7  1  0  0  0  0
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 26 33  1  0  0  0  0
 17 34  1  0  0  0  0
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 24 37  2  0  0  0  0
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M  END
>  <Mol_ID> (360)
5383

>  <Formula> (360)
C31H32BrNO4S2

>  <MolWeight> (360)
626.62408

>  <Cat> (360)
S7934

>  <Name> (360)
SR9243

>  <Synonyms> (360)
N/A

>  <Target> (360)
Liver X Receptor

>  <Form> (360)
Free Base

>  <CAS> (360)
1613028-81-1

>  <URL> (360)
http://www.selleck.cn/products/sr9243.html

$$$$

csChFnd80/11182016072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    2.1000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    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
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  2  7  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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  7 14  2  0  0  0  0
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 11 16  1  0  0  0  0
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 25 20  1  0  0  0  0
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M  END
>  <Mol_ID> (361)
5389

>  <Formula> (361)
C20H14ClNO5S

>  <MolWeight> (361)
415.84686

>  <Cat> (361)
S8747

>  <Name> (361)
BAY-8002

>  <Synonyms> (361)
N/A

>  <Target> (361)
Others

>  <Form> (361)
Free Base

>  <CAS> (361)
724440-27-1

>  <URL> (361)
http://www.selleck.cn/products/bay-8002.html

$$$$

csChFnd80/11182016072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0500    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 14 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
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 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 16 21  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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 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
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 14 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (362)
6670

>  <Formula> (362)
C22H19ClN2O6S

>  <MolWeight> (362)
474.91406

>  <Cat> (362)
S6503

>  <Name> (362)
LX2343

>  <Synonyms> (362)
N/A

>  <Target> (362)
BACE

>  <Form> (362)
free base

>  <CAS> (362)
333745-53-2

>  <URL> (362)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/11182016072D

 21 24  0  0  0  0  0  0  0  0999 V2000
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 12  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 10 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
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 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (363)
6672

>  <Formula> (363)
C16H15N3O2

>  <MolWeight> (363)
281.3092

>  <Cat> (363)
S6506

>  <Name> (363)
Compound 401

>  <Synonyms> (363)
N/A

>  <Target> (363)
DNA-PK

>  <Form> (363)
free base

>  <CAS> (363)
168425-64-7

>  <URL> (363)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/11182016072D

 32 36  0  0  0  0  0  0  0  0999 V2000
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   17.1617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
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M  END
>  <Mol_ID> (364)
6674

>  <Formula> (364)
C24H26N4O3S

>  <MolWeight> (364)
450.55324

>  <Cat> (364)
S6508

>  <Name> (364)
Mitapivat

>  <Synonyms> (364)
AG-348

>  <Target> (364)
PKM

>  <Form> (364)
free base

>  <CAS> (364)
1260075-17-9

>  <URL> (364)
http://www.selleck.cn/products/mitapivat.html

$$$$

csChFnd80/11182016072D

 34 38  0  0  0  0  0  0  0  0999 V2000
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free base

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256925-03-8

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http://www.selleck.cn/products/al082D06.html

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N/A

>  <Target> (370)
MCT

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Free Base

>  <CAS> (370)
1472624-85-3

>  <URL> (370)
http://www.selleck.cn/products/7acc2.html

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N/A

>  <Target> (371)
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Free Base

>  <CAS> (371)
38136-70-8

>  <URL> (371)
http://www.selleck.cn/products/brevianamide-f.html

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N/A

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Akt

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1800070-77-2

>  <URL> (372)
http://www.selleck.cn/products/borussertib.html

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>  <URL> (373)
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N/A

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Autophagy

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Free Base

>  <CAS> (374)
1808714-73-9

>  <URL> (374)
http://www.selleck.cn/products/en6.html

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csChFnd80/11182016072D

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C23H21N5O

>  <MolWeight> (375)
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N/A

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Akt

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Free Base

>  <CAS> (375)
1402608-02-9

>  <URL> (375)
http://www.selleck.cn/products/bay1125976.html

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260413-62-5

>  <URL> (376)
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M  END
>  <Mol_ID> (377)
6930

>  <Formula> (377)
C42H66O14

>  <MolWeight> (377)
794.96504

>  <Cat> (377)
S9116

>  <Name> (377)
Chikusetsusaponin Iva

>  <Synonyms> (377)
Calenduloside F

>  <Target> (377)
Immunology & Inflammation related

>  <Form> (377)
Free Base

>  <CAS> (377)
51415-02-2

>  <URL> (377)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

csChFnd80/11182016072D

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M  END
>  <Mol_ID> (378)
6984

>  <Formula> (378)
C46H51F3N6O8S2

>  <MolWeight> (378)
937.0577496

>  <Cat> (378)
S8953

>  <Name> (378)
ASP4132

>  <Synonyms> (378)
N/A

>  <Target> (378)
AMPK

>  <Form> (378)
Free Base

>  <CAS> (378)
1640294-30-9

>  <URL> (378)
http://www.selleckchem.com/products/asp4132.html

$$$$

csChFnd80/11182016072D

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 19 24  2  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (379)
6985

>  <Formula> (379)
C26H23N5O2

>  <MolWeight> (379)
437.49312

>  <Cat> (379)
S8961

>  <Name> (379)
Alobresib (GS-5829)

>  <Synonyms> (379)
N/A

>  <Target> (379)
Epigenetic Reader Do

>  <Form> (379)
Free Base

>  <CAS> (379)
1637771-14-2

>  <URL> (379)
http://www.selleckchem.com/products/alobresib.html

$$$$

csChFnd80/11182016072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (380)
7046

>  <Formula> (380)
C19H18N4O4

>  <MolWeight> (380)
366.37062

>  <Cat> (380)
S0103

>  <Name> (380)
ML327

>  <Synonyms> (380)
N/A

>  <Target> (380)
c-Myc

>  <Form> (380)
Free Base

>  <CAS> (380)
1883510-31-3

>  <URL> (380)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/11182016072D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  2 22  2  0  0  0  0
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M  END
>  <Mol_ID> (381)
7047

>  <Formula> (381)
C25H27N3O6S

>  <MolWeight> (381)
497.56338

>  <Cat> (381)
S0108

>  <Name> (381)
AZ-33

>  <Synonyms> (381)
Az-33, LDHA Inhibitor 33

>  <Target> (381)
LDH

>  <Form> (381)
Free Base

>  <CAS> (381)
1370290-34-8

>  <URL> (381)
http://www.selleckchem.com/products/az-33.html

$$$$

csChFnd80/11182016072D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (382)
7113

>  <Formula> (382)
C21H25F2N7O2

>  <MolWeight> (382)
445.4657064

>  <Cat> (382)
S8784

>  <Name> (382)
PQR620

>  <Synonyms> (382)
N/A

>  <Target> (382)
mTOR

>  <Form> (382)
Free Base

>  <CAS> (382)
1927857-56-4

>  <URL> (382)
http://www.selleckchem.com/products/pqr620.html

$$$$

csChFnd80/11182016072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (383)
7170

>  <Formula> (383)
C22H16ClN3O2

>  <MolWeight> (383)
389.83434

>  <Cat> (383)
S0444

>  <Name> (383)
Indibulin

>  <Target> (383)
Microtubule Associat

>  <Form> (383)
free base

>  <CAS> (383)
204205-90-3

>  <URL> (383)
http://www.selleckchem.com/products/Indibulin.html

$$$$

csChFnd80/11182016072D

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  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (384)
7188

>  <Formula> (384)
C25H34N6O8S2

>  <MolWeight> (384)
610.70286

>  <Cat> (384)
S0785

>  <Name> (384)
Apilimod mesylate

>  <Target> (384)
Interleukins

>  <Form> (384)
mesylate

>  <CAS> (384)
870087-36-8

>  <URL> (384)
http://www.selleckchem.com/products/apilimod-mesylate.html

$$$$

csChFnd80/11182016072D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (385)
7229

>  <Formula> (385)
C17H18O4

>  <MolWeight> (385)
286.32242

>  <Cat> (385)
S3241

>  <Name> (385)
Loureirin A

>  <Target> (385)
Akt

>  <Form> (385)
free base

>  <CAS> (385)
119425-89-7

>  <URL> (385)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/11182016072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (386)
7276

>  <Formula> (386)
C16H12O6

>  <MolWeight> (386)
300.26288

>  <Cat> (386)
S3296

>  <Name> (386)
Hispidulin

>  <Target> (386)
Pim

>  <Form> (386)
free base

>  <CAS> (386)
1447-88-7

>  <URL> (386)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/11182016072D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 14  8  1  0  0  0  0
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>  <Mol_ID> (387)
7279

>  <Formula> (387)
C19H18NO4+

>  <MolWeight> (387)
324.35052

>  <Cat> (387)
S3299

>  <Name> (387)
Demethyleneberberine

>  <Target> (387)
Peroxidases

>  <Form> (387)
free base

>  <CAS> (387)
25459-91-0

>  <URL> (387)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/11182016072D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 21  1  0  0  0  0
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  2  3  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
>  <Mol_ID> (388)
7296

>  <Formula> (388)
C27H33ClN2O4

>  <MolWeight> (388)
485.01492

>  <Cat> (388)
S6760

>  <Name> (388)
LM22B-10

>  <Target> (388)
Trk receptor

>  <Form> (388)
free base

>  <CAS> (388)
342777-54-2

>  <URL> (388)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/11182016072D

 33 38  0  0  0  0  0  0  0  0999 V2000
    7.7960    0.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (389)
7301

>  <Formula> (389)
C27H24N6

>  <MolWeight> (389)
432.51966

>  <Cat> (389)
S6811

>  <Name> (389)
Miransertib (ARQ-092)

>  <Target> (389)
Akt

>  <Form> (389)
free base

>  <CAS> (389)
1313881-70-7

>  <URL> (389)
http://www.selleckchem.com/products/miransertib.html

$$$$

csChFnd80/11182016072D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (390)
7307

>  <Formula> (390)
C30H30O8

>  <MolWeight> (390)
518.5544

>  <Cat> (390)
S6852

>  <Name> (390)
Gossypol

>  <Target> (390)
Dehydrogenase

>  <Form> (390)
free base

>  <CAS> (390)
303-45-7

>  <URL> (390)
http://www.selleckchem.com/products/gossypol.html

$$$$

csChFnd80/11182016072D

 46 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (391)
7339

>  <Formula> (391)
C31H25F2N5O7S

>  <MolWeight> (391)
649.6213064

>  <Cat> (391)
S8590

>  <Name> (391)
GSK 2837808A

>  <Target> (391)
Dehydrogenase

>  <Form> (391)
free base

>  <CAS> (391)
1445879-21-9

>  <URL> (391)
http://www.selleckchem.com/products/gsk-2837808A.html

$$$$

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c-Myc

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free base

>  <CAS> (392)
2289690-31-7

>  <URL> (392)
http://www.selleckchem.com/products/myci361.html

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 37 40  0  0  0  0  0  0  0  0999 V2000
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c-Myc

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free base

>  <CAS> (393)
2289691-01-4

>  <URL> (393)
http://www.selleckchem.com/products/myci975.html

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csChFnd80/11182016072D

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7364

>  <Formula> (394)
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>  <MolWeight> (394)
404.3474232

>  <Cat> (394)
S9602

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>  <Target> (394)
GSK-3

>  <Form> (394)
free base

>  <CAS> (394)
1034895-42-5

>  <URL> (394)
http://www.selleckchem.com/products/9-ing-41.html

$$$$

csChFnd80/11182016072D

 22 23  0  0  0  0  0  0  0  0999 V2000
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free base

>  <CAS> (395)
1422365-93-2

>  <URL> (395)
http://www.selleckchem.com/products/im156.html

$$$$

csChFnd80/11182016072D

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>  <Mol_ID> (396)
7371

>  <Formula> (396)
C25H29F2N9O3

>  <MolWeight> (396)
541.5530664

>  <Cat> (396)
S9639

>  <Name> (396)
VX-803 (M4344)

>  <Target> (396)
ATM/ATR

>  <Form> (396)
free base

>  <CAS> (396)
1613191-99-3

>  <URL> (396)
http://www.selleckchem.com/products/vx803-m4344.html

$$$$
