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21

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C28H22F3N7O

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S1033

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Nilotinib (AMN-107)

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Tasigna 

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Bcr-Abl

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Free Base

>  <CAS> (1)
641571-10-0

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

$$$$
1.cdx
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>  <Mol_ID> (2)
26

>  <Formula> (2)
C19H16N4O3

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348.35534

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>  <Name> (2)
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
csChFnd80/10142214242D

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

>  <MolWeight> (3)
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>  <Cat> (3)
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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
csChFnd80/10142214242D

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>  <Mol_ID> (4)
41

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C23H27N7O3S2

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RG7321

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957054-30-7

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

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M  END
>  <Mol_ID> (5)
44

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C19H21F2N7O2

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417.4125464

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S1072

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ZSTK474

>  <Synonyms> (5)
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
csChFnd80/10142214242D

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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)
480.38902

>  <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
csChFnd80/10142214242D

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ATM 

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587871-26-9

>  <URL> (8)
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>  <Target> (9)
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>  <Form> (9)
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154447-36-6

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

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>  <Synonyms> (10)
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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
csChFnd80/10142214242D

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>  <Mol_ID> (12)
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>  <Formula> (12)
C47H51NO14

>  <MolWeight> (12)
853.90614

>  <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
csChFnd80/10142214242D

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M  END
>  <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
csChFnd80/10142214242D

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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
csChFnd80/10142214242D

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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
csChFnd80/10142214242D

 19 20  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/10142214242D

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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
csChFnd80/10142214242D

 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
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   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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 12 20  1  0  0  0  0
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 22 13  1  0  0  0  0
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 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
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 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
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 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
csChFnd80/10142214242D

 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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    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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    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
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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
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 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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 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
csChFnd80/10142214242D

 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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  6  1  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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  5 19  1  1  0  0  0
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 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
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 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

$$$$
Streptozocin.cdx
csChFnd80/10142214242D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (22)
211

>  <Formula> (22)
C8H15N3O7

>  <MolWeight> (22)
265.2206

>  <Cat> (22)
S1312

>  <Name> (22)
Streptozotocin (STZ)

>  <Synonyms> (22)
NSC-85998

>  <Target> (22)
DNA alkylator

>  <Form> (22)
Free Base

>  <CAS> (22)
18883-66-4

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

$$$$
Genistein.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (23)
224

>  <Formula> (23)
C15H10O5

>  <MolWeight> (23)
270.2369

>  <Cat> (23)
S1342

>  <Name> (23)
Genistein

>  <Synonyms> (23)
N/A

>  <Target> (23)
Topoisomerase
EGFR

>  <Form> (23)
Free Base

>  <CAS> (23)
446-72-0

>  <URL> (23)
http://www.selleckchem.com/products/Genistein.html

$$$$
TG100-115.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (24)
227

>  <Formula> (24)
C18H14N6O2

>  <MolWeight> (24)
346.34276

>  <Cat> (24)
S1352

>  <Name> (24)
TG100-115

>  <Synonyms> (24)
N/A

>  <Target> (24)
PI3K

>  <Form> (24)
Free Base

>  <CAS> (24)
677297-51-7

>  <URL> (24)
http://www.selleckchem.com/products/TG100-115.html

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (25)
235

>  <Formula> (25)
C22H19Cl3N8

>  <MolWeight> (25)
501.79886

>  <Cat> (25)
S2924

>  <Name> (25)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (25)
N/A

>  <Target> (25)
PI3K/Akt/mTOR

>  <Form> (25)
Hydrochloride

>  <CAS> (25)
252917-06-9 (free base)

>  <URL> (25)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
resveratrol.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (26)
251

>  <Formula> (26)
C14H12O3

>  <MolWeight> (26)
228.24328

>  <Cat> (26)
S1396

>  <Name> (26)
Resveratrol

>  <Synonyms> (26)
N/A

>  <Target> (26)
Sirtuin

>  <Form> (26)
Free Base

>  <CAS> (26)
501-36-0

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

$$$$
Trilostane.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (27)
257

>  <Formula> (27)
C20H27NO3

>  <MolWeight> (27)
329.43328

>  <Cat> (27)
S1404

>  <Name> (27)
Trilostane

>  <Synonyms> (27)
Vetoryl

>  <Target> (27)
Dehydrogenase

>  <Form> (27)
Free Base

>  <CAS> (27)
13647-35-3

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

$$$$
Repaglinide.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (28)
266

>  <Formula> (28)
C27H36N2O4

>  <MolWeight> (28)
452.58574

>  <Cat> (28)
S1426

>  <Name> (28)
Repaglinide

>  <Synonyms> (28)
Prandin, GlucoNorm, NovoNorm

>  <Target> (28)
Potassium Channel

>  <Form> (28)
Free Base

>  <CAS> (28)
135062-02-1

>  <URL> (28)
http://www.selleckchem.com/products/Repaglinide.html

$$$$
FG-4592.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (29)
287

>  <Formula> (29)
C19H16N2O5

>  <MolWeight> (29)
352.34074

>  <Cat> (29)
S1007

>  <Name> (29)
Roxadustat (FG-4592)

>  <Synonyms> (29)
N/A 

>  <Target> (29)
HIF

>  <Form> (29)
Free Base

>  <CAS> (29)
808118-40-3

>  <URL> (29)
http://www.selleckchem.com/products/fg-4592.html

$$$$

csChFnd80/10142214242D

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>  <Mol_ID> (30)
307

>  <Formula> (30)
C14H16ClN3O4S2

>  <MolWeight> (30)
389.87754

>  <Cat> (30)
S1489

>  <Name> (30)
PIK-93

>  <Synonyms> (30)
N/A

>  <Target> (30)
PI3K, VEGFR

>  <Form> (30)
Free Base

>  <CAS> (30)
593960-11-3

>  <URL> (30)
http://www.selleckchem.com/products/PIK-93.html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/10142214242D

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>  <Mol_ID> (31)
310

>  <Formula> (31)
C22H29FO5

>  <MolWeight> (31)
392.4610632

>  <Cat> (31)
S1500

>  <Name> (31)
Betamethasone (Celestone)

>  <Synonyms> (31)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (31)
Glucocorticoid Receptor

>  <Form> (31)
Free Base

>  <CAS> (31)
378-44-9

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/10142214242D

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311

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C23H31NO7

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433.49474

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S1501

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Mycophenolate mofetil (CellCept)

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CellCept, RS 61443, TM-MMF

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Dehydrogenase

>  <Form> (32)
Free Base

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128794-94-5

>  <URL> (32)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
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csChFnd80/10142214242D

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317

>  <Formula> (33)
C24H22O6

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406.42788

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S2238

>  <Name> (33)
Palomid 529

>  <Synonyms> (33)
P529

>  <Target> (33)
mTOR

>  <Form> (33)
Free Base

>  <CAS> (33)
914913-88-5

>  <URL> (33)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/10142214242D

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318

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XL765

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N/A 

>  <Target> (34)
PI3K, mTOR

>  <Form> (34)
Free Base

>  <CAS> (34)
1349796-36-6

>  <URL> (34)
http://www.selleckchem.com/products/XL765(SAR245409).html#

$$$$
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461432-26-8

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mTOR

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1009298-09-2

>  <URL> (36)
http://www.selleckchem.com/products/AZD8055.html

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1191951-57-1

>  <URL> (37)
http://www.selleckchem.com/products/PHT-427.html

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Akt, S6 kinase

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857531-00-1

>  <URL> (38)
http://www.selleckchem.com/products/AT7867.html

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1744-22-5

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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  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
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 17 25  1  1  0  0  0
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 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (40)
373

>  <Formula> (40)
C21H26O5

>  <MolWeight> (40)
358.42814

>  <Cat> (40)
S1622

>  <Name> (40)
Prednisone (Adasone)

>  <Synonyms> (40)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (40)
Glucocorticoid Receptor

>  <Form> (40)
Free Base

>  <CAS> (40)
19420

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

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/10142214242D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    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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  6  1  2  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
  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (41)
378

>  <Formula> (41)
C24H31FO6

>  <MolWeight> (41)
434.4977432

>  <Cat> (41)
S1628

>  <Name> (41)
Triamcinolone Acetonide

>  <Synonyms> (41)
Azmacort

>  <Target> (41)
Glucocorticoid Receptor

>  <Form> (41)
Free Base

>  <CAS> (41)
76-25-5 

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

$$$$
Artemisinin.cdx
csChFnd80/10142214242D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (42)
390

>  <Formula> (42)
C15H22O5

>  <MolWeight> (42)
282.33218

>  <Cat> (42)
S1282

>  <Name> (42)
Artemisinin

>  <Synonyms> (42)
Qinghaosu

>  <Target> (42)
Antifection

>  <Form> (42)
Free Base

>  <CAS> (42)
63968-64-9

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

$$$$
AT101.cdx
csChFnd80/10142214242D

 42 44  0  0  0  0  0  0  0  0999 V2000
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    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 32 33  1  0  0  0  0
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 17 35  1  0  0  0  0
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 22 37  1  0  0  0  0
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M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (43)
392

>  <Formula> (43)
C32H34O10

>  <MolWeight> (43)
578.60636

>  <Cat> (43)
S2812

>  <Name> (43)
AT101

>  <Synonyms> (43)
N/A

>  <Target> (43)
Bcl-2

>  <Form> (43)
Free Base

>  <CAS> (43)
866541-93-7

>  <URL> (43)
http://www.selleckchem.com/products/at101.html

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/10142214242D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    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
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    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
 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
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (44)
403

>  <Formula> (44)
C24H31ClO7

>  <MolWeight> (44)
466.95174

>  <Cat> (44)
S1669

>  <Name> (44)
Loteprednol etabonate

>  <Synonyms> (44)
Alrex, Lotemax

>  <Target> (44)
Glucocorticoid Receptor

>  <Form> (44)
Free Base

>  <CAS> (44)
82034-46-6

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

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/10142214242D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (45)
409

>  <Formula> (45)
C10H20N2S4

>  <MolWeight> (45)
296.5392

>  <Cat> (45)
S1680

>  <Name> (45)
Disulfiram (Antabuse)

>  <Synonyms> (45)
Antabuse, Antabus

>  <Target> (45)
Dehydrogenase

>  <Form> (45)
Free Base

>  <CAS> (45)
97-77-8

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

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/10142214242D

 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
    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
   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> (46)
412

>  <Formula> (46)
C28H37FO7

>  <MolWeight> (46)
504.5875832

>  <Cat> (46)
S1688

>  <Name> (46)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (46)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (46)
Glucocorticoid Receptor

>  <Form> (46)
Free Base

>  <CAS> (46)
5593-20-4

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

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/10142214242D

 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> (47)
413

>  <Formula> (47)
C22H28O5

>  <MolWeight> (47)
372.45472

>  <Cat> (47)
S1689

>  <Name> (47)
Betapar (Meprednisone)

>  <Synonyms> (47)
Betanisona

>  <Target> (47)
Glucocorticoid Receptor

>  <Form> (47)
Free Base

>  <CAS> (47)
1247-42-3

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

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/10142214242D

 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
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 13 14  1  0  0  0  0
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 11 15  1  0  0  0  0
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 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> (48)
414

>  <Formula> (48)
C27H37FO6

>  <MolWeight> (48)
476.5774832

>  <Cat> (48)
S1690

>  <Name> (48)
Betamethasone valerate (Betnovate)

>  <Synonyms> (48)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (48)
Glucocorticoid Receptor

>  <Form> (48)
Free Base

>  <CAS> (48)
2152-44-5 

>  <URL> (48)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/10142214242D

 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
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    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> (49)
419

>  <Formula> (49)
C21H30O5

>  <MolWeight> (49)
362.4599

>  <Cat> (49)
S1696

>  <Name> (49)
Hydrocortisone (Cortisol)

>  <Synonyms> (49)
Cortisol

>  <Target> (49)
Glucocorticoid Receptor

>  <Form> (49)
Free Base

>  <CAS> (49)
50-23-7

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

$$$$
DESOWEN (desonide).cdx
csChFnd80/10142214242D

 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
    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
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   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
   10.1248    2.2876    0.0000 H   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 C   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
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
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 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (50)
420

>  <Formula> (50)
C24H32O6

>  <MolWeight> (50)
416.50728

>  <Cat> (50)
S1701

>  <Name> (50)
Desonide

>  <Synonyms> (50)
Locapred, Topifug, Tridesilon

>  <Target> (50)
Glucocorticoid Receptor

>  <Form> (50)
Free Base

>  <CAS> (50)
638-94-8

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/10142214242D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (51)
438

>  <Formula> (51)
C22H30O5

>  <MolWeight> (51)
374.4706

>  <Cat> (51)
S1733

>  <Name> (51)
Methylprednisolone

>  <Synonyms> (51)
Medrol, Solu-Medrol, Medrone

>  <Target> (51)
Glucocorticoid Receptor

>  <Form> (51)
Free Base

>  <CAS> (51)
83-43-2

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

$$$$
CTEP.cdx
csChFnd80/10142214242D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.2656    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3657    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4754    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8109    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (52)
473

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C19H13ClF3N3O

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CTEP (RO4956371)

>  <Synonyms> (52)
N/A

>  <Target> (52)
GluR

>  <Form> (52)
Free Base

>  <CAS> (52)
871362-31-1

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (53)
486

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C4H12ClN5

>  <MolWeight> (53)
165.62458

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S1950

>  <Name> (53)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (53)
Glucophage, Riomet, Diabex

>  <Target> (53)
Others

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Hydrochloride

>  <CAS> (53)
1115-70-4

>  <URL> (53)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
PF 3716556.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (54)
493

>  <Formula> (54)
C22H26N4O3

>  <MolWeight> (54)
394.46684

>  <Cat> (54)
S2222

>  <Name> (54)
PF 3716556

>  <Synonyms> (54)
N/A 

>  <Target> (54)
ATPase, Proton Pump

>  <Form> (54)
Free Base

>  <CAS> (54)
928774-43-0

>  <URL> (54)
http://www.selleckchem.com/products/PF-3716556.html

$$$$
Silibinin.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (55)
503

>  <Formula> (55)
C25H22O10

>  <MolWeight> (55)
482.43618

>  <Cat> (55)
S2357

>  <Name> (55)
Silibinin (Silybin)

>  <Synonyms> (55)
Silybin

>  <Target> (55)
Others

>  <Form> (55)
Free Base

>  <CAS> (55)
22888-70-6

>  <URL> (55)
http://www.selleckchem.com/products/Silibinin(Silybin).html

$$$$
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csChFnd80/10142214242D

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C42H65NO16

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S2376

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Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (56)
AMGZ

>  <Target> (56)
Dehydrogenase

>  <Form> (56)
Glycyrrhizic acid salt

>  <CAS> (56)
1407-03-0

>  <URL> (56)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

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CHIR-98014

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N/A

>  <Target> (57)
GSK-3

>  <Form> (57)
Free Base

>  <CAS> (57)
252935-94-7

>  <URL> (57)
http://www.selleckchem.com/products/chir-98014.html

$$$$
MK-8245.cdx
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554

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>  <Cat> (58)
S1158

>  <Name> (58)
MK-8245

>  <Synonyms> (58)
N/A

>  <Target> (58)
Dehydrogenase

>  <Form> (58)
Free Base

>  <CAS> (58)
1030612-90-8

>  <URL> (58)
http://www.selleckchem.com/products/mk-8245.html

$$$$
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>  <Formula> (59)
C32H29F3N6O6

>  <MolWeight> (59)
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>  <Cat> (59)
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>  <Name> (59)
NVP-BGT226

>  <Synonyms> (59)
N/A 

>  <Target> (59)
PI3K, mTOR

>  <Form> (59)
Maleate

>  <CAS> (59)
1245537-68-1

>  <URL> (59)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/10142214242D

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1339928-25-4

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http://www.selleckchem.com/products/cudc-907.html

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Dehydrogenase 

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Free Base

>  <CAS> (65)
95809-78-2

>  <URL> (65)
http://www.selleckchem.com/products/cpi-613.html

$$$$
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586

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Vistusertib (AZD2014)

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N/A 

>  <Target> (66)
mTOR

>  <Form> (66)
Free Base

>  <CAS> (66)
1009298-59-2

>  <URL> (66)
http://www.selleckchem.com/products/azd2014.html

$$$$
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Ciclopirox ethanolamine

>  <Synonyms> (67)
N/A

>  <Target> (67)
ATPase

>  <Form> (67)
Ethanolamine

>  <CAS> (67)
41621-49-2

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

$$$$
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 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (72)
625

>  <Formula> (72)
C15H10O7

>  <MolWeight> (72)
302.2357

>  <Cat> (72)
S2391

>  <Name> (72)
Quercetin (Sophoretin)

>  <Synonyms> (72)
Meletin, Quercetine

>  <Target> (72)
PI3K, PKC, Src, Sirtuin

>  <Form> (72)
Free Base

>  <CAS> (72)
117-39-5

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

$$$$
Salidroside.cdx
csChFnd80/10142214242D

 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
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    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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    0.0000    1.3976    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
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 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> (73)
629

>  <Formula> (73)
C14H20O7

>  <MolWeight> (73)
300.3044

>  <Cat> (73)
S2396

>  <Name> (73)
Salidroside (Rhodioloside)

>  <Synonyms> (73)
Rhodioloside

>  <Target> (73)
Others

>  <Form> (73)
Free Base

>  <CAS> (73)
10338-51-9

>  <URL> (73)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
dextrose.cdx
csChFnd80/10142214242D

 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> (74)
634

>  <Formula> (74)
C6H12O6

>  <MolWeight> (74)
180.15588

>  <Cat> (74)
S2123

>  <Name> (74)
Dextrose (D-glucose)

>  <Synonyms> (74)
D-glucose, Grape sugar 

>  <Target> (74)
Others

>  <Form> (74)
Free Base

>  <CAS> (74)
50-99-7

>  <URL> (74)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/10142214242D

 10  9  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  1  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    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
  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  2  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  6  0  0  0
M  END
>  <Mol_ID> (75)
635

>  <Formula> (75)
C5H10O5

>  <MolWeight> (75)
150.1299

>  <Cat> (75)
S2124

>  <Name> (75)
Xylose

>  <Synonyms> (75)
N/A

>  <Target> (75)
Others

>  <Form> (75)
Free Base

>  <CAS> (75)
25990-60-7

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

$$$$
PP442.cdx
csChFnd80/10142214242D

 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
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  2  3  1  0  0  0  0
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  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> (76)
686

>  <Formula> (76)
C16H16N6O

>  <MolWeight> (76)
308.33784

>  <Cat> (76)
S2218

>  <Name> (76)
Torkinib (PP242)

>  <Synonyms> (76)
TORKinib 

>  <Target> (76)
mTOR

>  <Form> (76)
Free Base

>  <CAS> (76)
1092351-67-1

>  <URL> (76)
http://www.selleckchem.com/products/PP242.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/10142214242D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
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 12 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 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
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 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (77)
689

>  <Formula> (77)
C22H18O11

>  <MolWeight> (77)
458.37172

>  <Cat> (77)
S2250

>  <Name> (77)
(-)-Epigallocatechin gallate

>  <Synonyms> (77)
EGCG

>  <Target> (77)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (77)
Free Base

>  <CAS> (77)
989-51-5

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

$$$$
(+)-Usniacin.cdx
csChFnd80/10142214242D

 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
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    8.3880    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1346    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (78)
690

>  <Formula> (78)
C18H16O7

>  <MolWeight> (78)
344.31544

>  <Cat> (78)
S2252

>  <Name> (78)
(+)-Usniacin (D-Usnic acid)

>  <Synonyms> (78)
D-Usnic acid

>  <Target> (78)
Others

>  <Form> (78)
Free Base

>  <CAS> (78)
7562-61-0

>  <URL> (78)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

$$$$
AESCULIN.cdx
csChFnd80/10142214242D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (79)
693

>  <Formula> (79)
C15H16O9

>  <MolWeight> (79)
340.28214

>  <Cat> (79)
S2258

>  <Name> (79)
Aesculin (Esculin)

>  <Synonyms> (79)
Esculin

>  <Target> (79)
Others

>  <Form> (79)
Free Base

>  <CAS> (79)
531-75-9

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

$$$$
MPEP.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (80)
701

>  <Formula> (80)
C14H11N

>  <MolWeight> (80)
193.24384

>  <Cat> (80)
S2809

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MPEP

>  <Synonyms> (80)
N/A 

>  <Target> (80)
GluR

>  <Form> (80)
Free Base

>  <CAS> (80)
96206-92-7

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

$$$$
Cryptotanshinone.cdx
csChFnd80/10142214242D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (81)
713

>  <Formula> (81)
C19H20O3

>  <MolWeight> (81)
296.3603

>  <Cat> (81)
S2285

>  <Name> (81)
Cryptotanshinone

>  <Synonyms> (81)
N/A

>  <Target> (81)
STAT

>  <Form> (81)
Free Base

>  <CAS> (81)
35825-57-1

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

$$$$
Emodin.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (82)
719

>  <Formula> (82)
C15H10O5

>  <MolWeight> (82)
270.2369

>  <Cat> (82)
S2295

>  <Name> (82)
Emodin

>  <Synonyms> (82)
N/A

>  <Target> (82)
Dehydrogenase

>  <Form> (82)
Free Base

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

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

$$$$
Enoxolone.cdx
csChFnd80/10142214242D

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  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> (83)
720

>  <Formula> (83)
C30H46O4

>  <MolWeight> (83)
470.68384

>  <Cat> (83)
S2296

>  <Name> (83)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (83)
Glycyrrhetin, Uralenic acid 

>  <Target> (83)
Dehydrogenase

>  <Form> (83)
Free Base

>  <CAS> (83)
471-53-4

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

$$$$
Glycyrrhizic acid.cdx
csChFnd80/10142214242D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 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
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 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
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (84)
725

>  <Formula> (84)
C42H62O16

>  <MolWeight> (84)
822.93208

>  <Cat> (84)
S2302

>  <Name> (84)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (84)
N/A

>  <Target> (84)
Others

>  <Form> (84)
Free Base

>  <CAS> (84)
1405-86-3

>  <URL> (84)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Honokiol.cdx
csChFnd80/10142214242D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (85)
732

>  <Formula> (85)
C18H18O2

>  <MolWeight> (85)
266.33432

>  <Cat> (85)
S2310

>  <Name> (85)
Honokiol

>  <Synonyms> (85)
N/A

>  <Target> (85)
Akt, MEK

>  <Form> (85)
Free Base

>  <CAS> (85)
35354-74-6

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/10142214242D

 11 12  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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (86)
735

>  <Formula> (86)
C9H9NO

>  <MolWeight> (86)
147.17386

>  <Cat> (86)
S2313

>  <Name> (86)
Indole-3-carbinol

>  <Synonyms> (86)
N/A

>  <Target> (86)
NF-¦ÊB

>  <Form> (86)
Free Base

>  <CAS> (86)
700-06-1

>  <URL> (86)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/10142214242D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  3  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (87)
738

>  <Formula> (87)
C6H14O6

>  <MolWeight> (87)
182.17176

>  <Cat> (87)
S2317

>  <Name> (87)
L (+)-Rhamnose Monohydrate

>  <Synonyms> (87)
N/A

>  <Target> (87)
Others

>  <Form> (87)
Monohydrate

>  <CAS> (87)
10030-85-0 

>  <URL> (87)
http://www.selleckchem.com/products/L(+)-Rhamnose-Monohydrate.html

$$$$
Oridonin.cdx
csChFnd80/10142214242D

 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
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    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
  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> (88)
751

>  <Formula> (88)
C20H28O6

>  <MolWeight> (88)
364.43272

>  <Cat> (88)
S2335

>  <Name> (88)
Oridonin (Isodonol)

>  <Synonyms> (88)
Isodonol

>  <Target> (88)
Others

>  <Form> (88)
Free Base

>  <CAS> (88)
28957-04-2

>  <URL> (88)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
Phloretin.cdx
csChFnd80/10142214242D

 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
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  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> (89)
757

>  <Formula> (89)
C15H14O5

>  <MolWeight> (89)
274.26866

>  <Cat> (89)
S2342

>  <Name> (89)
Phloretin

>  <Synonyms> (89)
Dihydronaringenin

>  <Target> (89)
SGLT

>  <Form> (89)
Free Base

>  <CAS> (89)
60-82-2

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

$$$$
Phlorizin.cdx
csChFnd80/10142214242D

 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
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (90)
758

>  <Formula> (90)
C21H24O10

>  <MolWeight> (90)
436.40926

>  <Cat> (90)
S2343

>  <Name> (90)
Phlorizin (Phloridzin)

>  <Synonyms> (90)
Phlorhizin, Phlorizoside 

>  <Target> (90)
SGLT

>  <Form> (90)
Free Base

>  <CAS> (90)
60-81-1

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/10142214242D

 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> (91)
761

>  <Formula> (91)
C15H14O9

>  <MolWeight> (91)
338.26626

>  <Cat> (91)
S2347

>  <Name> (91)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (91)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (91)
Others

>  <Form> (91)
Dihydrate

>  <CAS> (91)
6151-25-3

>  <URL> (91)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Salicin.cdx
csChFnd80/10142214242D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (92)
764

>  <Formula> (92)
C13H18O7

>  <MolWeight> (92)
286.27782

>  <Cat> (92)
S2351

>  <Name> (92)
Salicin (Salicoside, Salicine)

>  <Synonyms> (92)
Salicoside, Salicine

>  <Target> (92)
COX

>  <Form> (92)
Free Base

>  <CAS> (92)
138-52-3

>  <URL> (92)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Dihydromyricetin.cdx
csChFnd80/10142214242D

 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> (93)
766

>  <Formula> (93)
C15H12O8

>  <MolWeight> (93)
320.25098

>  <Cat> (93)
S2399

>  <Name> (93)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (93)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (93)
Others

>  <Form> (93)
Free Base

>  <CAS> (93)
27200-12-0

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

$$$$
Isoliquiritigenin.cdx
csChFnd80/10142214242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (94)
768

>  <Formula> (94)
C15H12O4

>  <MolWeight> (94)
256.25338

>  <Cat> (94)
S2404

>  <Name> (94)
Isoliquiritigenin

>  <Synonyms> (94)
N/A

>  <Target> (94)
Others

>  <Form> (94)
Free Base

>  <CAS> (94)
961-29-5

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

$$$$
Sophocarpine.cdx
csChFnd80/10142214242D

 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> (95)
769

>  <Formula> (95)
C15H22N2O

>  <MolWeight> (95)
246.34798

>  <Cat> (95)
S2405

>  <Name> (95)
Sophocarpine

>  <Synonyms> (95)
N/A

>  <Target> (95)
Others

>  <Form> (95)
Free Base

>  <CAS> (95)
6483-15-4

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

$$$$
Mycophenolic acid.cdx
csChFnd80/10142214242D

 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> (96)
803

>  <Formula> (96)
C17H20O6

>  <MolWeight> (96)
320.3371

>  <Cat> (96)
S2487

>  <Name> (96)
Mycophenolic acid

>  <Synonyms> (96)
Mycophenolate, RS-61443

>  <Target> (96)
Dehydrogenase

>  <Form> (96)
Free Base

>  <CAS> (96)
24280-93-1

>  <URL> (96)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/10142214242D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (97)
804

>  <Formula> (97)
C19H27NO3

>  <MolWeight> (97)
317.42258

>  <Cat> (97)
S2489

>  <Name> (97)
Nateglinide (Starlix)

>  <Synonyms> (97)
Starlix

>  <Target> (97)
Potassium Channel

>  <Form> (97)
Free Base

>  <CAS> (97)
105816-04-4

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

$$$$
GSK2126458.cdx
csChFnd80/10142214242D

 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
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   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
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    8.4870    7.0000    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
   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
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    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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1086062-66-9 

>  <URL> (98)
http://www.selleckchem.com/products/gsk2126458.html

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Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

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ATPase

>  <Form> (99)
Free Base

>  <CAS> (99)
29342-05-0

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

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841

>  <Formula> (100)
C22H18FN7O

>  <MolWeight> (100)
415.4230232

>  <Cat> (100)
S2226

>  <Name> (100)
CAL-101 (GS-1101)

>  <Synonyms> (100)
CAL101

>  <Target> (100)
PI3K 

>  <Form> (100)
Free Base

>  <CAS> (100)
870281-82-6

>  <URL> (100)
http://www.selleckchem.com/products/CAL-101.html

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PIK-294.cdx
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N/A 

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PI3K 

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Free Base

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900185-02-6

>  <URL> (101)
http://www.selleckchem.com/products/PIK-294.html

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AMPK

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Hydrochloride 

>  <CAS> (102)
834-28-6

>  <URL> (102)
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$$$$
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M  END
>  <Mol_ID> (103)
852

>  <Formula> (103)
C20H24FN5O3

>  <MolWeight> (103)
401.4346632

>  <Cat> (103)
S2623

>  <Name> (103)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (103)
CK-1827452, CK1827452 

>  <Target> (103)
ATPase

>  <Form> (103)
Free Base

>  <CAS> (103)
873697-71-3

>  <URL> (103)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
OSI-027.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (104)
854

>  <Formula> (104)
C21H22N6O3

>  <MolWeight> (104)
406.43778

>  <Cat> (104)
S2624

>  <Name> (104)
OSI-027

>  <Synonyms> (104)
N/A 

>  <Target> (104)
mTOR

>  <Form> (104)
Free Base

>  <CAS> (104)
936890-98-1

>  <URL> (104)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/10142214242D

 24 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (105)
855

>  <Formula> (105)
C17H17N7

>  <MolWeight> (105)
319.36378

>  <Cat> (105)
S2622

>  <Name> (105)
PP-121

>  <Synonyms> (105)
N/A

>  <Target> (105)
DNA-PK, mTOR, PDGF

>  <Form> (105)
Free Base

>  <CAS> (105)
1092788-83-4

>  <URL> (105)
http://www.selleckchem.com/products/PP121.html

$$$$
Cortisone acetate.cdx
csChFnd80/10142214242D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (106)
862

>  <Formula> (106)
C23H30O6

>  <MolWeight> (106)
402.4807

>  <Cat> (106)
S2559

>  <Name> (106)
Cortisone acetate (Cortone)

>  <Synonyms> (106)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (106)
Glucocorticoid Receptor

>  <Form> (106)
Free Base

>  <CAS> (106)
18357

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

$$$$
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csChFnd80/10142214242D

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122320-73-4

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944396-07-0

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Akt

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Free Base

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885499-61-6

>  <URL> (109)
http://www.selleckchem.com/products/cct128930.html

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Free Base

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1166227-08-2 

>  <URL> (110)
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M  END
>  <Mol_ID> (120)
902

>  <Formula> (120)
C26H32F2O7

>  <MolWeight> (120)
494.5248864

>  <Cat> (120)
S2608

>  <Name> (120)
Fluocinonide (Vanos)

>  <Synonyms> (120)
Fluonex, Lidex, Lidex-E, Lonide, Lyderm 

>  <Target> (120)
Glucocorticoid Receptor

>  <Form> (120)
Free Base

>  <CAS> (120)
356-12-7

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

$$$$
Prednisolone acetate.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (121)
907

>  <Formula> (121)
C23H30O6

>  <MolWeight> (121)
402.4807

>  <Cat> (121)
S2570

>  <Name> (121)
Prednisolone acetate (Omnipred)

>  <Synonyms> (121)
Omnipred

>  <Target> (121)
Glucocorticoid Receptor

>  <Form> (121)
Free Base

>  <CAS> (121)
52-21-1

>  <URL> (121)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
A769662.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (122)
920

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C20H12N2O3S

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360.38588

>  <Cat> (122)
S2697

>  <Name> (122)
A-769662

>  <Synonyms> (122)
N/A

>  <Target> (122)
AMPK

>  <Form> (122)
Free Base

>  <CAS> (122)
844499-71-4

>  <URL> (122)
http://www.selleckchem.com/products/a-769662.html

$$$$
CP91149.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (123)
923

>  <Formula> (123)
C21H22ClN3O3

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399.87068

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S2717

>  <Name> (123)
CP-91149

>  <Synonyms> (123)
N/A

>  <Target> (123)
Phosphorylase

>  <Form> (123)
Free Base

>  <CAS> (123)
186392-40-5

>  <URL> (123)
http://www.selleckchem.com/products/cp-91149.html

$$$$
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CH5132799

>  <Synonyms> (124)
N/A

>  <Target> (124)
PI3K, mTOR

>  <Form> (124)
Free Base

>  <CAS> (124)
1007207-67-1

>  <URL> (124)
http://www.selleckchem.com/products/ch5132799.html

$$$$
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    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> (129)
962

>  <Formula> (129)
C25H31F3O5S

>  <MolWeight> (129)
500.5708496

>  <Cat> (129)
S1992

>  <Name> (129)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (129)
N/A 

>  <Target> (129)
Glucocorticoid Receptor

>  <Form> (129)
Free Base

>  <CAS> (129)
80474-14-2

>  <URL> (129)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Mometasone furoate.cdx
csChFnd80/10142214242D

 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> (130)
967

>  <Formula> (130)
C27H30Cl2O6

>  <MolWeight> (130)
521.4295

>  <Cat> (130)
S1987

>  <Name> (130)
Mometasone furoate

>  <Synonyms> (130)
N/A

>  <Target> (130)
Glucocorticoid Receptor

>  <Form> (130)
Furoate

>  <CAS> (130)
83919-23-7

>  <URL> (130)
http://www.selleckchem.com/products/mometasone-furoate.html

$$$$
Bifonazole.cdx
csChFnd80/10142214242D

 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> (131)
975

>  <Formula> (131)
C22H18N2

>  <MolWeight> (131)
310.39172

>  <Cat> (131)
S1854

>  <Name> (131)
Bifonazole

>  <Synonyms> (131)
N/A

>  <Target> (131)
Antifection

>  <Form> (131)
Free Base

>  <CAS> (131)
60628-96-8

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

$$$$
Clobetasol propionate.cdx
csChFnd80/10142214242D

 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
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (132)
987

>  <Formula> (132)
C25H32ClFO5

>  <MolWeight> (132)
466.9699832

>  <Cat> (132)
S2584

>  <Name> (132)
Clobetasol propionate

>  <Synonyms> (132)
N/A

>  <Target> (132)
Glucocorticoid Receptor

>  <Form> (132)
Free Base

>  <CAS> (132)
25122-46-7

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

$$$$
Lonidamine.cdx
csChFnd80/10142214242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   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 C   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 N   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
    5.5521    6.2458    0.0000 C   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
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>  <Mol_ID> (133)
988

>  <Formula> (133)
C15H10Cl2N2O2

>  <MolWeight> (133)
321.1581

>  <Cat> (133)
S2610

>  <Name> (133)
Lonidamine

>  <Synonyms> (133)
N/A

>  <Target> (133)
Others

>  <Form> (133)
Free Base

>  <CAS> (133)
50264-69-2

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

$$$$
Miglitol.cdx
csChFnd80/10142214242D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (134)
990

>  <Formula> (134)
C8H17NO5

>  <MolWeight> (134)
207.22428

>  <Cat> (134)
S2589

>  <Name> (134)
Miglitol (Glyset)

>  <Synonyms> (134)
N/A 

>  <Target> (134)
Others

>  <Form> (134)
Free Base

>  <CAS> (134)
72432-03-2

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

$$$$
Gimeracil.cdx
csChFnd80/10142214242D

  9  9  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (135)
1014

>  <Formula> (135)
C5H4ClNO2

>  <MolWeight> (135)
145.54376

>  <Cat> (135)
S2055

>  <Name> (135)
Gimeracil

>  <Synonyms> (135)
N/A

>  <Target> (135)
Dehydrogenase

>  <Form> (135)
Free Base

>  <CAS> (135)
103766-25-2

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

$$$$
Acarbose.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (136)
1026

>  <Formula> (136)
C25H43NO18

>  <MolWeight> (136)
645.60482

>  <Cat> (136)
S1271

>  <Name> (136)
Acarbose

>  <Synonyms> (136)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (136)
Others

>  <Form> (136)
Free Base

>  <CAS> (136)
56180-94-0

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

$$$$
ADX47273.cdx
csChFnd80/10142214242D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (137)
1030

>  <Formula> (137)
C20H17F2N3O2

>  <MolWeight> (137)
369.3646864

>  <Cat> (137)
S2690

>  <Name> (137)
ADX-47273

>  <Synonyms> (137)
N/A 

>  <Target> (137)
GluR

>  <Form> (137)
Free Base

>  <CAS> (137)
851881-60-2

>  <URL> (137)
http://www.selleckchem.com/products/adx-47273.html

$$$$
AZD 6482.cdx
csChFnd80/10142214242D

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1059

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C22H24N4O4

>  <MolWeight> (138)
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>  <Cat> (138)
S1462

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AZD6482

>  <Synonyms> (138)
N/A 

>  <Target> (138)
PI3K

>  <Form> (138)
Free Base

>  <CAS> (138)
1173900-33-8

>  <URL> (138)
http://www.selleckchem.com/products/azd6482.html

$$$$
Tideglusib.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (139)
1065

>  <Formula> (139)
C19H14N2O2S

>  <MolWeight> (139)
334.39166

>  <Cat> (139)
S2823

>  <Name> (139)
Tideglusib

>  <Synonyms> (139)
N/A 

>  <Target> (139)
GSK-3

>  <Form> (139)
Free Base

>  <CAS> (139)
865854-05-3 

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

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (140)
1097

>  <Formula> (140)
C28H37ClO7

>  <MolWeight> (140)
521.04218

>  <Cat> (140)
S3078

>  <Name> (140)
Beclomethasone dipropionate 

>  <Synonyms> (140)
Beclometasone dipropionate

>  <Target> (140)
Glucocorticoid Receptor

>  <Form> (140)
Free Base

>  <CAS> (140)
1327543

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

$$$$
Pircetam.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (141)
1099

>  <Formula> (141)
C6H10N2O2

>  <MolWeight> (141)
142.1558

>  <Cat> (141)
S3070

>  <Name> (141)
Piracetam

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N/A

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GluR

>  <Form> (141)
Free Base

>  <CAS> (141)
7491-74-9

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

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/10142214242D

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Apocynin (Acetovanillone)

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N/A

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NADPH oxidase

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Free Base

>  <CAS> (142)
498-02-2

>  <URL> (142)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
VU 0364770.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (143)
1114

>  <Formula> (143)
C12H9ClN2O

>  <MolWeight> (143)
232.66566

>  <Cat> (143)
S2862

>  <Name> (143)
VU 0364770

>  <Synonyms> (143)
N/A

>  <Target> (143)
GluR

>  <Form> (143)
Free Base

>  <CAS> (143)
61350-00-3

>  <URL> (143)
http://www.selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (144)
1116

>  <Formula> (144)
C16H32Br2N2

>  <MolWeight> (144)
412.24668

>  <Cat> (144)
S2860

>  <Name> (144)
IEM 1754 dihydrobroMide

>  <Synonyms> (144)
N/A

>  <Target> (144)
5-HT Receptor

>  <Form> (144)
DihydrobroMide

>  <CAS> (144)
162831-31-4

>  <URL> (144)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
VU 0361737.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (145)
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>  <Formula> (145)
C13H11ClN2O2

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VU 0361737

>  <Synonyms> (145)
N/A

>  <Target> (145)
GluR

>  <Form> (145)
Free Base

>  <CAS> (145)
1161205-04-4

>  <URL> (145)
http://www.selleckchem.com/products/vu-0361737.html

$$$$
IOX2.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (146)
1156

>  <Formula> (146)
C19H16N2O5

>  <MolWeight> (146)
352.34074

>  <Cat> (146)
S2919

>  <Name> (146)
IOX2

>  <Synonyms> (146)
N/A

>  <Target> (146)
HIF

>  <Form> (146)
Free Base

>  <CAS> (146)
931398-72-0

>  <URL> (146)
http://www.selleckchem.com/products/iox2.html

$$$$
TDZD-8.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (147)
1164

>  <Formula> (147)
C10H10N2O2S

>  <MolWeight> (147)
222.2636

>  <Cat> (147)
S2926

>  <Name> (147)
TDZD-8

>  <Synonyms> (147)
N/A

>  <Target> (147)
GSK-3

>  <Form> (147)
Free Base

>  <CAS> (147)
327036-89-5 

>  <URL> (147)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (148)
1199

>  <Formula> (148)
C18H20ClN3O3S

>  <MolWeight> (148)
393.8877

>  <Cat> (148)
S2075

>  <Name> (148)
Rosiglitazone HCl

>  <Synonyms> (148)
N/A

>  <Target> (148)
PPAR

>  <Form> (148)
HCl

>  <CAS> (148)
302543-62-0

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

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/10142214242D

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    7.2704    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    7.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    9.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    7.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    0.2225    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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (149)
1219

>  <Formula> (149)
C24H30F2O6

>  <MolWeight> (149)
452.4882064

>  <Cat> (149)
S2470

>  <Name> (149)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (149)
Flucort-N

>  <Target> (149)
Glucocorticoid Receptor

>  <Form> (149)
Free Base

>  <CAS> (149)
67-73-2

>  <URL> (149)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
aicar.cdx
csChFnd80/10142214242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6371    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5045    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0404    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    5.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547    6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (150)
1253

>  <Formula> (150)
C9H14N4O5

>  <MolWeight> (150)
258.23126

>  <Cat> (150)
S1802

>  <Name> (150)
AICAR (Acadesine)

>  <Synonyms> (150)
AICAR, AICA-riboside

>  <Target> (150)
AMPK

>  <Form> (150)
Free Base

>  <CAS> (150)
2627-69-2

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

$$$$
isovaleramide.cdx
csChFnd80/10142214242D

  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
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (151)
1362

>  <Formula> (151)
C5H11NO

>  <MolWeight> (151)
101.14694

>  <Cat> (151)
S4116

>  <Name> (151)
Isovaleramide

>  <Synonyms> (151)
N/A

>  <Target> (151)
Dehydrogenase

>  <Form> (151)
Free Base

>  <CAS> (151)
541-46-8

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

$$$$
teriflunomide.cdx
csChFnd80/10142214242D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (152)
1393

>  <Formula> (152)
C12H9F3N2O2

>  <MolWeight> (152)
270.2072696

>  <Cat> (152)
S4169

>  <Name> (152)
Teriflunomide

>  <Synonyms> (152)
N/A

>  <Target> (152)
Dehydrogenase,Immunology & Inflammation

>  <Form> (152)
Free Base

>  <CAS> (152)
108605-62-5

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

$$$$
flumethasone.cdx
csChFnd80/10142214242D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  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
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   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
   10.8199    4.8951    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
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 17 27  1  6  0  0  0
  7 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (153)
1403

>  <Formula> (153)
C22H28F2O5

>  <MolWeight> (153)
410.4515264

>  <Cat> (153)
S4088

>  <Name> (153)
Flumethasone

>  <Synonyms> (153)
N/A

>  <Target> (153)
Glucocorticoid Receptor

>  <Form> (153)
Free Base

>  <CAS> (153)
2135-17-3

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

$$$$
Voglibose.cdx
csChFnd80/10142214242D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  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
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (154)
1413

>  <Formula> (154)
C10H21NO7

>  <MolWeight> (154)
267.27624

>  <Cat> (154)
S4101

>  <Name> (154)
Voglibose

>  <Synonyms> (154)
N/A

>  <Target> (154)
Others

>  <Form> (154)
Free Base

>  <CAS> (154)
83480-29-9

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

$$$$
Fluorometholone Acetate.cdx
csChFnd80/10142214242D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8201    3.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9999    3.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5753    3.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8437    5.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1848    3.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9813    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    5.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5726    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4505    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4 32  1  1  0  0  0
  2 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
>  <Mol_ID> (155)
1428

>  <Formula> (155)
C24H31FO5

>  <MolWeight> (155)
418.4983432

>  <Cat> (155)
S4228

>  <Name> (155)
Fluorometholone Acetate

>  <Synonyms> (155)
N/A

>  <Target> (155)
Glucocorticoid Receptor

>  <Form> (155)
Free Base

>  <CAS> (155)
694485

>  <URL> (155)
http://www.selleckchem.com/products/fluorometholone-acetate.html

$$$$
Isosorbide.cdx
csChFnd80/10142214242D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1287    1.8326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7432    0.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  5  1  0  0  0  0
  1  9  1  6  0  0  0
  5 10  1  6  0  0  0
  4 11  1  6  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (156)
1429

>  <Formula> (156)
C6H10O4

>  <MolWeight> (156)
146.1412

>  <Cat> (156)
S4204

>  <Name> (156)
Isosorbide

>  <Synonyms> (156)
N/A

>  <Target> (156)
Others

>  <Form> (156)
Free Base

>  <CAS> (156)
652-67-5 

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

$$$$
Latrepirdine.cdx
csChFnd80/10142214242D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (157)
1451

>  <Formula> (157)
C21H27Cl2N3

>  <MolWeight> (157)
392.36518

>  <Cat> (157)
S1245

>  <Name> (157)
Latrepirdine 2HCl

>  <Synonyms> (157)
Dimebolin

>  <Target> (157)
GluR

>  <Form> (157)
Dihydrochloride

>  <CAS> (157)
97657-92-6

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

$$$$
Daidzin.cdx
csChFnd80/10142214242D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    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
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    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
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 18 19  2  0  0  0  0
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 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (158)
1454

>  <Formula> (158)
C21H20O9

>  <MolWeight> (158)
416.3781

>  <Cat> (158)
S2289

>  <Name> (158)
Daidzin

>  <Synonyms> (158)
N/A

>  <Target> (158)
Others

>  <Form> (158)
Free Base

>  <CAS> (158)
552-66-9

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

$$$$
untitled.cdx
csChFnd80/10142214242D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 16  9  1  0  0  0  0
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 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (159)
1458

>  <Formula> (159)
C13H16N6O4

>  <MolWeight> (159)
320.30394

>  <Cat> (159)
S1117

>  <Name> (159)
Triciribine

>  <Synonyms> (159)
N/A

>  <Target> (159)
Akt

>  <Form> (159)
Free Base

>  <CAS> (159)
35943-35-2

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

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/10142214242D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (160)
1469

>  <Formula> (160)
C21H28O5

>  <MolWeight> (160)
360.44402

>  <Cat> (160)
S1737

>  <Name> (160)
Prednisolone

>  <Synonyms> (160)
Decaprednil, Predonine

>  <Target> (160)
Glucocorticoid Receptor

>  <Form> (160)
Free Base

>  <CAS> (160)
50-24-8

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

$$$$
Flufenamic acid.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (161)
1484

>  <Formula> (161)
C14H10F3NO2

>  <MolWeight> (161)
281.2299096

>  <Cat> (161)
S4268

>  <Name> (161)
Flufenamic acid

>  <Synonyms> (161)
N/A

>  <Target> (161)
COX

>  <Form> (161)
Free Base

>  <CAS> (161)
530-78-9

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

$$$$
Dicoumarol.cdx
csChFnd80/10142214242D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (162)
1514

>  <Formula> (162)
C19H12O6

>  <MolWeight> (162)
336.29498

>  <Cat> (162)
S4299

>  <Name> (162)
Dicoumarol

>  <Synonyms> (162)
Dicumarol

>  <Target> (162)
Others

>  <Form> (162)
Free Base

>  <CAS> (162)
66-76-2

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

$$$$
Temsirolimus.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (163)
1530

>  <Formula> (163)
C56H87NO16

>  <MolWeight> (163)
1030.28708

>  <Cat> (163)
S1044

>  <Name> (163)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (163)
N/A

>  <Target> (163)
mTOR

>  <Form> (163)
Free Base

>  <CAS> (163)
162635-04-3

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

$$$$
ACILAC (lactulose).cdx
csChFnd80/10142214242D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.5647    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (164)
1540

>  <Formula> (164)
C12H22O11

>  <MolWeight> (164)
342.29648

>  <Cat> (164)
S1511

>  <Name> (164)
Lactulose

>  <Synonyms> (164)
N/A

>  <Target> (164)
Others

>  <Form> (164)
Free Base

>  <CAS> (164)
4618-18-2

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

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (165)
1550

>  <Formula> (165)
C32H34O10

>  <MolWeight> (165)
578.60636

>  <Cat> (165)
S2303

>  <Name> (165)
gossypol-Acetic acid

>  <Synonyms> (165)
Pogosin, AT101

>  <Target> (165)
Dehydrogenase

>  <Form> (165)
Acetate

>  <CAS> (165)
12542-36-8

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

$$$$
S1263.cdx
csChFnd80/10142214242D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (166)
1554

>  <Formula> (166)
C22H18Cl2N8

>  <MolWeight> (166)
465.33792

>  <Cat> (166)
S1263

>  <Name> (166)
CHIR-99021 (CT99021)

>  <Synonyms> (166)
N/A

>  <Target> (166)
GSK-3

>  <Form> (166)
Free Base

>  <CAS> (166)
252917-06-9

>  <URL> (166)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/10142214242D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (167)
1570

>  <Formula> (167)
C17H18N3NaO3S

>  <MolWeight> (167)
367.39789

>  <Cat> (167)
S2233

>  <Name> (167)
Esomeprazole sodium

>  <Synonyms> (167)
N/A

>  <Target> (167)
ATPase

>  <Form> (167)
Sodium salt

>  <CAS> (167)
161796-78-7

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

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/10142214242D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (168)
1571

>  <Formula> (168)
C34H36MgN6O6S2

>  <MolWeight> (168)
713.12124

>  <Cat> (168)
S1743

>  <Name> (168)
NEXIUM (esomeprazole magnesium)

>  <Synonyms> (168)
N/A

>  <Target> (168)
Proton Pump

>  <Form> (168)
Magnesium salt

>  <CAS> (168)
161973-10-0

>  <URL> (168)
http://www.selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
i-Inositol.cdx
csChFnd80/10142214242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    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
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (169)
1572

>  <Formula> (169)
C6H12O6

>  <MolWeight> (169)
180.15588

>  <Cat> (169)
S4530

>  <Name> (169)
i-Inositol

>  <Synonyms> (169)
myo-inositol

>  <Target> (169)
Others

>  <Form> (169)
Free Base

>  <CAS> (169)
87-89-8

>  <URL> (169)
http://www.selleckchem.com/products/i-inositol.html

$$$$
Danthron.cdx
csChFnd80/10142214242D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (170)
1586

>  <Formula> (170)
C14H8O4

>  <MolWeight> (170)
240.21092

>  <Cat> (170)
S4561

>  <Name> (170)
Danthron

>  <Synonyms> (170)
chrysazin, Antrapurol

>  <Target> (170)
Others

>  <Form> (170)
Free Base

>  <CAS> (170)
117-10-2

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

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/10142214242D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (171)
1588

>  <Formula> (171)
C14H24Cl2N2O3

>  <MolWeight> (171)
339.25796

>  <Cat> (171)
S4543

>  <Name> (171)
Trimetazidine dihydrochloride

>  <Synonyms> (171)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (171)
Others

>  <Form> (171)
Dihydrochloride

>  <CAS> (171)
13171-25-0

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

$$$$
Xylitol.cdx
csChFnd80/10142214242D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (172)
1606

>  <Formula> (172)
C5H12O5

>  <MolWeight> (172)
152.14578

>  <Cat> (172)
S4546

>  <Name> (172)
Xylitol

>  <Synonyms> (172)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (172)
Others

>  <Form> (172)
Free Base

>  <CAS> (172)
87-99-0

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

$$$$
S4610 Mebendazole.cdx
csChFnd80/10142214242D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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M  END
>  <Mol_ID> (173)
1631

>  <Formula> (173)
C16H13N3O3

>  <MolWeight> (173)
295.29272

>  <Cat> (173)
S4610

>  <Name> (173)
Mebendazole

>  <Synonyms> (173)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (173)
Antifection

>  <Form> (173)
Free Base

>  <CAS> (173)
31431-39-7

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

$$$$
S4716 Evans Blue.cdx
csChFnd80/10142214242D

 62 67  0  0  0  0  0  0  0  0999 V2000
   23.0984    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2099    0.0000 Na  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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 49 52  1  0  0  0  0
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 50 54  1  0  0  0  0
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 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 57 58  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (174)
1689

>  <Formula> (174)
C34H24N6Na4O14S4

>  <MolWeight> (174)
960.80524

>  <Cat> (174)
S4716

>  <Name> (174)
Evans Blue

>  <Synonyms> (174)
Direct Blue 53

>  <Target> (174)
GluR

>  <Form> (174)
sodium salt

>  <CAS> (174)
314-13-6

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

$$$$
S4711 Esculetin.cdx
csChFnd80/10142214242D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (175)
1690

>  <Formula> (175)
C9H6O4

>  <MolWeight> (175)
178.14154

>  <Cat> (175)
S4711

>  <Name> (175)
Esculetin

>  <Synonyms> (175)
Cichorigenin|Aesculetin

>  <Target> (175)
Others

>  <Form> (175)
Free Base

>  <CAS> (175)
305-01-1

>  <URL> (175)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/10142214242D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (176)
1702

>  <Formula> (176)
C6H12O5

>  <MolWeight> (176)
164.15648

>  <Cat> (176)
S4701

>  <Name> (176)
2-Deoxy-D-glucose

>  <Synonyms> (176)
2-deoxyglucose, NSC 15193

>  <Target> (176)
Others

>  <Form> (176)
Free Base

>  <CAS> (176)
154-17-6

>  <URL> (176)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (177)
1704

>  <Formula> (177)
C15H14O6

>  <MolWeight> (177)
290.26806

>  <Cat> (177)
S4723

>  <Name> (177)
(-)Epicatechin

>  <Synonyms> (177)
L-Epicatechin, (-)-Epicatechol

>  <Target> (177)
Others

>  <Form> (177)
Free Base

>  <CAS> (177)
490-46-0

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

$$$$
S4752 Corticosterone.cdx
csChFnd80/10142214242D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (178)
1725

>  <Formula> (178)
C21H30O4

>  <MolWeight> (178)
346.4605

>  <Cat> (178)
S4752

>  <Name> (178)
Corticosterone

>  <Synonyms> (178)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (178)
Glucocorticoid Receptor

>  <Form> (178)
Free Base

>  <CAS> (178)
50-22-6

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

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/10142214242D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    3.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    4.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (179)
1748

>  <Formula> (179)
C4H7NO2

>  <MolWeight> (179)
101.10388

>  <Cat> (179)
S3699

>  <Name> (179)
2,3-Butanedione-2-monoxime

>  <Synonyms> (179)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (179)
skeletal muscle myosin-II

>  <Form> (179)
free base

>  <CAS> (179)
57-71-6

>  <URL> (179)
http://www.selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/10142214242D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3702    6.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 22  1  0  0  0  0
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 24 15  1  6  0  0  0
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 24 25  1  0  0  0  0
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 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> (180)
1751

>  <Formula> (180)
C30H52O4

>  <MolWeight> (180)
476.73148

>  <Cat> (180)
S3617

>  <Name> (180)
(20S)-Protopanaxatriol

>  <Synonyms> (180)
g-PPT, 20(S)-APPT

>  <Target> (180)
GR,ER

>  <Form> (180)
free base

>  <CAS> (180)
34080-08-5

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

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/10142214242D

  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> (181)
1774

>  <Formula> (181)
C3H5NO4

>  <MolWeight> (181)
119.0761

>  <Cat> (181)
S3652

>  <Name> (181)
3-Nitropropionic acid

>  <Synonyms> (181)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (181)
mitochondrial respiratory Complex II succin

>  <Form> (181)
free base

>  <CAS> (181)
504-88-1

>  <URL> (181)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/10142214242D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    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    3.5000    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
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   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
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 14 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 13  1  0  0  0  0
 17 19  1  0  0  0  0
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 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (182)
1820

>  <Formula> (182)
C22H24O4S

>  <MolWeight> (182)
384.48856

>  <Cat> (182)
S3720

>  <Name> (182)
Elafibranor

>  <Synonyms> (182)
GFT505

>  <Target> (182)
PPAR¦Á,PPAR¦Ä

>  <Form> (182)
free base

>  <CAS> (182)
923978-27-2

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

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/10142214242D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (183)
1837

>  <Formula> (183)
C6H14ClNO5

>  <MolWeight> (183)
215.63206

>  <Cat> (183)
S3694

>  <Name> (183)
Glucosamine hydrochloride

>  <Synonyms> (183)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (183)
Others

>  <Form> (183)
hydrochloride

>  <CAS> (183)
66-84-2

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

$$$$
S3628 BHQ.cdx
csChFnd80/10142214242D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (184)
1842

>  <Formula> (184)
C14H22O2

>  <MolWeight> (184)
222.32328

>  <Cat> (184)
S3628

>  <Name> (184)
BHQ

>  <Synonyms> (184)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (184)
SERCA

>  <Form> (184)
free base

>  <CAS> (184)
88-58-4

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

$$$$
S3729 Iron sucrose.cdx
csChFnd80/10142214242D

 44 39  0  0  0  0  0  0  0  0999 V2000
   10.7681   12.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9806   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5557   11.3178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7681   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1930   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9806    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1930   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8303   11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0428   12.0178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8303    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6103    6.2300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8228    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0352    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2476    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8849    6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0974    6.9300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8849    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0848    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6599    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8724    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0848    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2972    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9345    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1470    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   28.7298    0.0000 Fe  0  1  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  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 15 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
 16 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (185)
1845

>  <Formula> (185)
C18H24Fe2O24

>  <MolWeight> (185)
736.05876

>  <Cat> (185)
S3729

>  <Name> (185)
Iron sucrose

>  <Synonyms> (185)
Iron saccharate, Sucroferric oxyhydroxide

>  <Target> (185)
Others

>  <Form> (185)
Iron saccharate

>  <CAS> (185)
8047-67-4

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

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/10142214242D

 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> (186)
1873

>  <Formula> (186)
C6H13NO4

>  <MolWeight> (186)
163.17172

>  <Cat> (186)
S3839

>  <Name> (186)
1-Deoxynojirimycin

>  <Synonyms> (186)
duvoglustat, moranolin

>  <Target> (186)
¦Á-glucosidase

>  <Form> (186)
free base

>  <CAS> (186)
19130-96-2

>  <URL> (186)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/10142214242D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    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
    8.4870    1.4000    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
    9.6995    2.1000    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
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  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
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (187)
1884

>  <Formula> (187)
C10H18O3

>  <MolWeight> (187)
186.24812

>  <Cat> (187)
S3827

>  <Name> (187)
Royal jelly acid

>  <Synonyms> (187)
10-Hydroxy-trans-2-decenoic acid, 10H2DA|

>  <Target> (187)
Others

>  <Form> (187)
free base

>  <CAS> (187)
14113-05-4

>  <URL> (187)
http://www.selleckchem.com/products/royal-jelly-acid.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/10142214242D

 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
    9.7038    6.2939    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (188)
1890

>  <Formula> (188)
C17H26O4

>  <MolWeight> (188)
294.38594

>  <Cat> (188)
S3836

>  <Name> (188)
6-Gingerol

>  <Synonyms> (188)
CI-1011

>  <Target> (188)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (188)
free base

>  <CAS> (188)
23513-14-6

>  <URL> (188)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/10142214242D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  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
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (189)
1919

>  <Formula> (189)
C17H14O5

>  <MolWeight> (189)
298.29006

>  <Cat> (189)
S3918

>  <Name> (189)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (189)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether

>  <Target> (189)
Others

>  <Form> (189)
free base

>  <CAS> (189)
5128-44-9

>  <URL> (189)
http://www.selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/10142214242D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 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> (190)
1921

>  <Formula> (190)
C21H22O9

>  <MolWeight> (190)
418.39398

>  <Cat> (190)
S3930

>  <Name> (190)
Liquiritin

>  <Synonyms> (190)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (190)
Others

>  <Form> (190)
free base

>  <CAS> (190)
551-15-5

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

$$$$
S3812 Monocrotaline.cdx
csChFnd80/10142214242D

 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
    4.2038    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    3.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    4.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    7.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    7.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0330    6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    8.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    3.2707    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 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> (191)
1938

>  <Formula> (191)
C16H23NO6

>  <MolWeight> (191)
325.35692

>  <Cat> (191)
S3812

>  <Name> (191)
Monocrotaline

>  <Synonyms> (191)
Crotaline

>  <Target> (191)
Others

>  <Form> (191)
free base

>  <CAS> (191)
315-22-0

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

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/10142214242D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  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
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (192)
1941

>  <Formula> (192)
C6H14O6

>  <MolWeight> (192)
182.17176

>  <Cat> (192)
S3887

>  <Name> (192)
L-Rhamnose monohydrate

>  <Synonyms> (192)
6-deoxy-L-mannose monohydrate

>  <Target> (192)
Others

>  <Form> (192)
hydrate

>  <CAS> (192)
6155-35-7

>  <URL> (192)
http://www.selleckchem.com/products/l-rhamnose-monohydrate.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/10142214242D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (193)
1949

>  <Formula> (193)
C21H22O4

>  <MolWeight> (193)
338.39698

>  <Cat> (193)
S3878

>  <Name> (193)
Bavachinin

>  <Synonyms> (193)
7-O-Methylbavachin

>  <Target> (193)
PPAR

>  <Form> (193)
free base

>  <CAS> (193)
19879-30-2

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

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/10142214242D

 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
    8.4490    3.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8595    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8789    4.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4354    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2162    1.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7242    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    2.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  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
  9  8  1  0  0  0  0
 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> (194)
1966

>  <Formula> (194)
C20H24O11

>  <MolWeight> (194)
440.39796

>  <Cat> (194)
S3781

>  <Name> (194)
Ginkgolide C

>  <Synonyms> (194)
BN-52022

>  <Target> (194)
Others

>  <Form> (194)
free base

>  <CAS> (194)
15291-76-6

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

$$$$
S3791 Succinic acid.cdx
csChFnd80/10142214242D

  8  7  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    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
    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (195)
1969

>  <Formula> (195)
C4H6O4

>  <MolWeight> (195)
118.08804

>  <Cat> (195)
S3791

>  <Name> (195)
Succinic acid

>  <Synonyms> (195)
1,4-Butandioic Acid; 1,2-Ethanedicarboxylic acid; Amber acid; Asuccin; Butanedioic acid

>  <Target> (195)
Others

>  <Form> (195)
free base

>  <CAS> (195)
110-15-6

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

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/10142214242D

 70 77  0  0  0  0  0  0  0  0999 V2000
    9.8975    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    4.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0873    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670    3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873    6.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5745    5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    2.9129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4412    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7483    7.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8774    5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    2.2153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    4.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1435    7.7766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7895    9.0414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0130    6.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270    9.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9568   10.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3884    6.6538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6717    2.0925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733   10.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1674    5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3636   10.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    4.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9796    5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8675   13.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3173   13.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6096   11.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1794    5.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    7.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5511   12.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3064   14.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8274   10.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7578   13.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0397   11.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    3.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   11.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1121   12.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4898   13.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0908   13.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3140   12.8154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9363   11.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   12.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954   14.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693   15.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093   12.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656   15.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3441   10.4787    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  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 57  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 58  1  1  0  0  0
 12 18  1  0  0  0  0
 19 15  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 17 22  1  1  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 27 31  1  1  0  0  0
 27 32  1  0  0  0  0
 29 33  1  1  0  0  0
 29 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 36 31  1  1  0  0  0
 32 37  1  6  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  6  0  0  0
 36 42  1  0  0  0  0
 36 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  1  0  0  0
 40 46  1  1  0  0  0
 40 44  1  0  0  0  0
 42 47  1  6  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 52  1  0  0  0  0
 52 55  1  6  0  0  0
 54 56  1  0  0  0  0
 28 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 59  1  0  0  0  0
 63 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  1  1  0  0  0
 60 68  1  1  0  0  0
 61 69  1  6  0  0  0
 59 70  1  1  0  0  0
M  END
>  <Mol_ID> (196)
1972

>  <Formula> (196)
C44H70O23

>  <MolWeight> (196)
967.0128

>  <Cat> (196)
S3796

>  <Name> (196)
Rebaudioside A

>  <Synonyms> (196)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (196)
Others

>  <Form> (196)
free base

>  <CAS> (196)
58543-16-1

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

$$$$
Torin 1.cdx
csChFnd80/10142214242D

 45 51  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    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
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
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>  <Mol_ID> (197)
1992

>  <Formula> (197)
C35H28F3N5O2

>  <MolWeight> (197)
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>  <Cat> (197)
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Torin 1

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N/A 

>  <Target> (197)
mTOR

>  <Form> (197)
Free Base

>  <CAS> (197)
1222998-36-8

>  <URL> (197)
http://www.selleckchem.com/products/torin-1.html

$$$$
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>  <Mol_ID> (198)
2005

>  <Formula> (198)
C18H13Cl2N3O3S

>  <MolWeight> (198)
422.28512

>  <Cat> (198)
S8035

>  <Name> (198)
VU 0364439

>  <Synonyms> (198)
N/A

>  <Target> (198)
GluR

>  <Form> (198)
Free Base

>  <CAS> (198)
1246086-78-1

>  <URL> (198)
https://www.selleckchem.com/products/vu-0364439.html

$$$$
10058-F4.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (199)
2007

>  <Formula> (199)
C12H11NOS2

>  <MolWeight> (199)
249.35184

>  <Cat> (199)
S7153

>  <Name> (199)
10058-F4

>  <Synonyms> (199)
N/A

>  <Target> (199)
c-Myc

>  <Form> (199)
Free Base

>  <CAS> (199)
403811-55-2

>  <URL> (199)
https://www.selleckchem.com/products/10058-f4.html

$$$$
CGK 733.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (200)
2014

>  <Formula> (200)
C23H18Cl3FN4O3S

>  <MolWeight> (200)
555.8364232

>  <Cat> (200)
S7136

>  <Name> (200)
CGK 733

>  <Synonyms> (200)
N/A

>  <Target> (200)
ATM/ATR

>  <Form> (200)
Free Base

>  <CAS> (200)
905973-89-9

>  <URL> (200)
http://www.selleckchem.com/products/cgk-733.html

$$$$
Sodium gluconate.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (201)
2027

>  <Formula> (201)
C6H11NaO7

>  <MolWeight> (201)
218.13711

>  <Cat> (201)
S4174

>  <Name> (201)
Sodium Gluconate

>  <Synonyms> (201)
N/A

>  <Target> (201)
Others

>  <Form> (201)
Sodium salt

>  <CAS> (201)
527-07-1

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

$$$$
AGI5198.cdx
csChFnd80/10142214242D

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  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (202)
2033

>  <Formula> (202)
C27H31FN4O2

>  <MolWeight> (202)
462.5590432

>  <Cat> (202)
S7185

>  <Name> (202)
AGI-5198

>  <Synonyms> (202)
IDH-C35

>  <Target> (202)
Dehydrogenase

>  <Form> (202)
Free Base

>  <CAS> (202)
1355326-35-0

>  <URL> (202)
http://www.selleckchem.com/products/agi-5198.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/10142214242D

 12 12  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  1  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
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  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
    4.2000    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  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (203)
2056

>  <Formula> (203)
C6H12O6

>  <MolWeight> (203)
180.15588

>  <Cat> (203)
S3849

>  <Name> (203)
D-Galactose

>  <Synonyms> (203)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (203)
Others

>  <Form> (203)
free base

>  <CAS> (203)
59-23-4

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

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/10142214242D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (204)
2057

>  <Formula> (204)
C6H15NO9S

>  <MolWeight> (204)
277.2496

>  <Cat> (204)
S3850

>  <Name> (204)
Glucosamine sulfate

>  <Synonyms> (204)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (204)
Others

>  <Form> (204)
sulfate

>  <CAS> (204)
29031-19-4

>  <URL> (204)
http://www.selleckchem.com/products/glucosamine-sulfate.html

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/10142214242D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.9610    1.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5609    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    3.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    4.2381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4211    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.4636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    5.4008    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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 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  6  0  0  0
  1 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
  1 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (205)
2082

>  <Formula> (205)
C17H28O2

>  <MolWeight> (205)
264.40302

>  <Cat> (205)
S4793

>  <Name> (205)
Cedryl acetate

>  <Synonyms> (205)
Cedrol acetate, Cedranyl acetate

>  <Target> (205)
Others

>  <Form> (205)
free base

>  <CAS> (205)
77-54-3

>  <URL> (205)
http://www.selleckchem.com/products/cedryl-acetate.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/10142214242D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (206)
2096

>  <Formula> (206)
C10H7NO4

>  <MolWeight> (206)
205.16688

>  <Cat> (206)
S4774

>  <Name> (206)
Xanthurenic Acid

>  <Synonyms> (206)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (206)
mGlu2,mGlu3

>  <Form> (206)
free base

>  <CAS> (206)
59-00-7

>  <URL> (206)
http://www.selleckchem.com/products/xanthurenic-acid.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/10142214242D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    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
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    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
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (207)
2097

>  <Formula> (207)
C21H30O4

>  <MolWeight> (207)
346.4605

>  <Cat> (207)
S4775

>  <Name> (207)
Cortodoxone

>  <Synonyms> (207)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (207)
Glucocorticoid Receptor

>  <Form> (207)
free base

>  <CAS> (207)
152-58-9

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

$$$$
S4768 Melibiose.cdx
csChFnd80/10142214242D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    3.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    2.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    2.0952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0065    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.4036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8644    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4398    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    2.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4021    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  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
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 19 22  1  1  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (208)
2115

>  <Formula> (208)
C12H22O11

>  <MolWeight> (208)
342.29648

>  <Cat> (208)
S4768

>  <Name> (208)
Melibiose

>  <Synonyms> (208)
Galalpha1-6Glcbeta

>  <Target> (208)
Others

>  <Form> (208)
free base

>  <CAS> (208)
585-99-9

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

$$$$
S3986 L(+)-Arabinose.cdx
csChFnd80/10142214242D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5107    1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2102    2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  6  0  0  0
  5  2  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
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  5 10  1  1  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (209)
2132

>  <Formula> (209)
C5H10O5

>  <MolWeight> (209)
150.1299

>  <Cat> (209)
S3986

>  <Name> (209)
L(+)-Arabinose

>  <Synonyms> (209)
L(+)-Pectinose

>  <Target> (209)
Others

>  <Form> (209)
free base

>  <CAS> (209)
87-72-9

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

$$$$
S4868 Xanthinol Nicotinate.cdx
csChFnd80/10142214242D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6398    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    3.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    3.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    5.5709    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.7064    4.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8317    8.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4678    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826    9.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5401   10.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655    1.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655    3.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  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
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (210)
2188

>  <Formula> (210)
C19H26N6O6

>  <MolWeight> (210)
434.44634

>  <Cat> (210)
S4868

>  <Name> (210)
Xanthinol Nicotinate

>  <Synonyms> (210)
Complamin, Angioamin

>  <Target> (210)
Others

>  <CAS> (210)
437-74-1

>  <URL> (210)
http://selleckchem.com/products/xanthinol-nicotinate.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/10142214242D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (211)
2199

>  <Formula> (211)
C32H40O8

>  <MolWeight> (211)
552.6552

>  <Cat> (211)
S3832

>  <Name> (211)
Euphorbiasteroid

>  <Synonyms> (211)
Euphorbia factor L1

>  <Target> (211)
Others

>  <Form> (211)
free base

>  <CAS> (211)
28649-59-4

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

$$$$
S4830 Maltose.cdx
csChFnd80/10142214242D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4892    4.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4892    5.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    6.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6696    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2204    2.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    5.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    7.7663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3888    1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8820    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    6.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8970    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8998    8.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 16 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 23  1  1  0  0  0
 11 24  1  1  0  0  0
M  END
>  <Mol_ID> (212)
2203

>  <Formula> (212)
C12H22O11

>  <MolWeight> (212)
342.29648

>  <Cat> (212)
S4830

>  <Name> (212)
Maltose

>  <Synonyms> (212)
maltobiose, malt sugar, Beta-maltose, D-Maltose

>  <Target> (212)
Others

>  <Form> (212)
free base

>  <CAS> (212)
 69-79-4

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

$$$$
S4894 D-Glucurone.cdx
csChFnd80/10142214242D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9968    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966    1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    2.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.4289    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.8196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    2.8971    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
  1  5  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  6  0  0  0
  3  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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  5 12  1  0  0  0  0
M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (213)
2219

>  <Formula> (213)
C6H8O6

>  <MolWeight> (213)
176.12412

>  <Cat> (213)
S4894

>  <Name> (213)
D-Glucurone

>  <Synonyms> (213)
N/A

>  <Target> (213)
Others

>  <Form> (213)
free base

>  <CAS> (213)
32449-92-6

>  <URL> (213)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4965 Helicin.cdx
csChFnd80/10142214242D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (214)
2233

>  <Formula> (214)
C13H16O7

>  <MolWeight> (214)
284.26194

>  <Cat> (214)
S4965

>  <Name> (214)
Helecin

>  <Synonyms> (214)
Helicin

>  <Target> (214)
Others

>  <Form> (214)
free base

>  <CAS> (214)
618-65-5

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

$$$$
S3810 Scutellarin.cdx
csChFnd80/10142214242D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 15  1  1  0  0  0
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 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
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 25 30  1  1  0  0  0
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 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (215)
2272

>  <Formula> (215)
C21H18O12

>  <MolWeight> (215)
462.36042

>  <Cat> (215)
S3810

>  <Name> (215)
Scutellarin

>  <Synonyms> (215)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (215)
Others

>  <Form> (215)
free base

>  <CAS> (215)
27740-01-8

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

$$$$
untitled.cdx
csChFnd80/10142214242D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (216)
2280

>  <Formula> (216)
C21H46NO4P

>  <MolWeight> (216)
407.568001

>  <Cat> (216)
S3056

>  <Name> (216)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (216)
N/A

>  <Target> (216)
Akt

>  <Form> (216)
Free Base

>  <CAS> (216)
58066-85-6

>  <URL> (216)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
NU7026.cdx
csChFnd80/10142214242D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.8637    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 12  9  2  0  0  0  0
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 13 17  1  0  0  0  0
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 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (217)
2285

>  <Formula> (217)
C17H15NO3

>  <MolWeight> (217)
281.3059

>  <Cat> (217)
S2893

>  <Name> (217)
NU7026

>  <Synonyms> (217)
N/A

>  <Target> (217)
DNA-PK

>  <Form> (217)
Free Base

>  <CAS> (217)
154447-35-5

>  <URL> (217)
http://www.selleckchem.com/products/nu7026.html

$$$$
Inulin.cdx
csChFnd80/10142214242D

 24 24  0  0  0  0  0  0  0  0999 V2000
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9005-80-5

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1232410-49-9

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1372540-25-4

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885101-89-3

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2323

>  <Formula> (223)
FNa2O3P

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S4013

>  <Name> (223)
Sodium Monofluorophosphate

>  <Synonyms> (223)
Sodium Fluorophosphate

>  <Target> (223)
Others
phosphatase

>  <Form> (223)
Disodium salt

>  <CAS> (223)
10163-15-2

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

$$$$
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csChFnd80/10142214242D

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2324

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C22H17ClN6O

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S7028

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Duvelisib (IPI-145, INK1197)

>  <Synonyms> (224)
N/A

>  <Target> (224)
PI3K

>  <Form> (224)
Free Base

>  <CAS> (224)
1201438-56-3

>  <URL> (224)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
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csChFnd80/10142214242D

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2335

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C23H27ClO7

>  <MolWeight> (225)
450.90928

>  <Cat> (225)
S8022

>  <Name> (225)
Empagliflozin (BI10773)

>  <Synonyms> (225)
N/A

>  <Target> (225)
SGLT

>  <Form> (225)
Free Base

>  <CAS> (225)
864070-44-0

>  <URL> (225)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (226)
2352

>  <Formula> (226)
C18H16N2O2

>  <MolWeight> (226)
292.33184

>  <Cat> (226)
S7099

>  <Name> (226)
(-)-Blebbistatin

>  <Synonyms> (226)
N/A

>  <Target> (226)
ATPase

>  <Form> (226)
Free Base

>  <CAS> (226)
856925-71-8

>  <URL> (226)
https://www.selleckchem.com/products/blebbistatin.html

$$$$
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>  <Formula> (227)
C24H32N6O3

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>  <Cat> (227)
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GDC-0349

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RG7603

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mTOR

>  <Form> (227)
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>  <CAS> (227)
1207360-89-1

>  <URL> (227)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (228)
2359

>  <Formula> (228)
C21H16N6O2S2

>  <MolWeight> (228)
448.52074

>  <Cat> (228)
S1118

>  <Name> (228)
XL147 analogue

>  <Synonyms> (228)
SAR245408

>  <Target> (228)
PI3K 

>  <Form> (228)
Free Base

>  <CAS> (228)
956958-53-5

>  <URL> (228)
http://www.selleckchem.com/products/XL147.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/10142214242D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (229)
2363

>  <Formula> (229)
C16H15BrClN5O4S

>  <MolWeight> (229)
488.7434

>  <Cat> (229)
S1205

>  <Name> (229)
PIK-75 

>  <Synonyms> (229)
N/A

>  <Target> (229)
PI3K, DNA-PK

>  <Form> (229)
Hydrochloride

>  <CAS> (229)
372196-77-5

>  <URL> (229)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
S1037.cdx
csChFnd80/10142214242D

 31 31  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> (230)
2368

>  <Formula> (230)
C25H52NO4P

>  <MolWeight> (230)
461.658441

>  <Cat> (230)
S1037

>  <Name> (230)
Perifosine (KRX-0401)

>  <Synonyms> (230)
NSC639966

>  <Target> (230)
Akt

>  <Form> (230)
Free Base

>  <CAS> (230)
157716-52-4

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

$$$$
D-glutamine.cdx
csChFnd80/10142214242D

 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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  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (231)
2371

>  <Formula> (231)
C5H10N2O3

>  <MolWeight> (231)
146.1445

>  <Cat> (231)
S1893

>  <Name> (231)
D-glutamine

>  <Synonyms> (231)
N/A

>  <Target> (231)
GluR

>  <Form> (231)
Free Base

>  <CAS> (231)
5959-95-5

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

$$$$
bms-707035.cdx
csChFnd80/10142214242D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (232)
2380

>  <Formula> (232)
C18H11N3O2S

>  <MolWeight> (232)
333.36384

>  <Cat> (232)
S1360

>  <Name> (232)
GSK1059615

>  <Synonyms> (232)
N/A

>  <Target> (232)
PI3K, mTOR

>  <Form> (232)
Free Base

>  <CAS> (232)
958852-01-2

>  <URL> (232)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/10142214242D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (233)
2404

>  <Formula> (233)
C24H30O6

>  <MolWeight> (233)
414.4914

>  <Cat> (233)
S1707

>  <Name> (233)
Eplerenone

>  <Synonyms> (233)
Inspra

>  <Target> (233)
Glucocorticoid Receptor

>  <Form> (233)
Free Base

>  <CAS> (233)
107724-20-9

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

$$$$
(-)-Huperzine A.cdx
csChFnd80/10142214242D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (234)
2417

>  <Formula> (234)
C15H18N2O

>  <MolWeight> (234)
242.31622

>  <Cat> (234)
S2251

>  <Name> (234)
(-)-Huperzine A (HupA)

>  <Synonyms> (234)
N/A

>  <Target> (234)
AChR & GluR

>  <Form> (234)
Free Base

>  <CAS> (234)
102518-79-6

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

$$$$
ly404039.cdx
csChFnd80/10142214242D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (235)
2425

>  <Formula> (235)
C7H9NO6S

>  <MolWeight> (235)
235.21446

>  <Cat> (235)
S6001

>  <Name> (235)
LY2140023 (LY404039)

>  <Synonyms> (235)
N/A 

>  <Target> (235)
GluR

>  <Form> (235)
Free Base

>  <CAS> (235)
635318-11-5

>  <URL> (235)
http://www.selleckchem.com/products/LY2140023(LY404039).html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/10142214242D

 30 35  0  0  0  0  0  0  0  0999 V2000
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 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (236)
2437

>  <Formula> (236)
C25H19NO3S

>  <MolWeight> (236)
413.48826

>  <Cat> (236)
S2638

>  <Name> (236)
NU7441(KU-57788)

>  <Synonyms> (236)
N/A 

>  <Target> (236)
DNA-PK, PI3K

>  <Form> (236)
Free Base

>  <CAS> (236)
503468-95-9 

>  <URL> (236)
http://www.selleckchem.com/products/nu7441.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/10142214242D

 36 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (237)
2445

>  <Formula> (237)
C23H14Na2O11

>  <MolWeight> (237)
512.3302

>  <Cat> (237)
S1911

>  <Name> (237)
Disodium Cromoglycate

>  <Synonyms> (237)
Gynazole

>  <Target> (237)
Calcium Channel

>  <Form> (237)
Disodium Salt

>  <CAS> (237)
15826-37-6

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

$$$$
Epalrestat.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (238)
2446

>  <Formula> (238)
C15H13NO3S2

>  <MolWeight> (238)
319.39862

>  <Cat> (238)
S2035

>  <Name> (238)
Epalrestat

>  <Synonyms> (238)
N/A

>  <Target> (238)
Others

>  <Form> (238)
Free Base

>  <CAS> (238)
82159-09-9

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

$$$$
PF-4989216.cdx
csChFnd80/10142214242D

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2491

>  <Formula> (239)
C18H13FN6OS

>  <MolWeight> (239)
380.3988232

>  <Cat> (239)
S7675

>  <Name> (239)
PF-4989216

>  <Synonyms> (239)
N/A

>  <Target> (239)
PI3K

>  <Form> (239)
Free Base

>  <CAS> (239)
1276553-09-3

>  <URL> (239)
http://www.selleckchem.com/products/pf-4989216.html

$$$$
AZD8186.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (240)
2492

>  <Formula> (240)
C24H25F2N3O4

>  <MolWeight> (240)
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S7694

>  <Name> (240)
AZD8186

>  <Synonyms> (240)
N/A

>  <Target> (240)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (240)
Free Base

>  <CAS> (240)
1627494-13-6

>  <URL> (240)
http://www.selleckchem.com/products/azd8186.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/10142214242D

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>  <Mol_ID> (241)
2507

>  <Formula> (241)
C5H6Na2O5

>  <MolWeight> (241)
192.07768

>  <Cat> (241)
S7873

>  <Name> (241)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (241)
N/A

>  <Target> (241)
Others

>  <Form> (241)
disodium salt

>  <CAS> (241)
103404-90-6

>  <URL> (241)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/10142214242D

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2509

>  <Formula> (242)
C24H28N8O2

>  <MolWeight> (242)
460.53152

>  <Cat> (242)
S7103

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GDC-0032

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RG7604

>  <Target> (242)
PI3K

>  <Form> (242)
Free Base

>  <CAS> (242)
1282512-48-4

>  <URL> (242)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
Vidofludimus .cdx
csChFnd80/10142214242D

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C20H18FNO4

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S7262

>  <Name> (243)
Vidofludimus

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SC12267, 4SC-101

>  <Target> (243)
Dehydrogenase

>  <Form> (243)
Free Base

>  <CAS> (243)
717824-30-1

>  <URL> (243)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
AZD6738.cdx
csChFnd80/10142214242D

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2524

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AZD6738

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N/A

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ATM/ATR

>  <Form> (244)
Free Base

>  <CAS> (244)
1352226-88-0

>  <URL> (244)
http://www.selleckchem.com/products/azd6738.html

$$$$

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>  <Formula> (245)
C17H16N2O3

>  <MolWeight> (245)
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SU5402

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N/A

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VEGFR

>  <Form> (245)
Free Base

>  <CAS> (245)
215543-92-3

>  <URL> (245)
http://www.selleckchem.com/products/su5402.html

$$$$
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M  END
>  <Mol_ID> (246)
2532

>  <Formula> (246)
C34H29N7O

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S7776

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Akti-1/2

>  <Synonyms> (246)
N/A

>  <Target> (246)
Akt

>  <Form> (246)
Free Base

>  <CAS> (246)
612847-09-3

>  <URL> (246)
http://www.selleck.cn/products/akti-1-2.html

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (247)
2533

>  <Formula> (247)
C18H12BrN3O3

>  <MolWeight> (247)
398.21018

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S7915

>  <Name> (247)
BIO-acetoxime

>  <Synonyms> (247)
N/A

>  <Target> (247)
GSK-3

>  <Form> (247)
Free Base

>  <CAS> (247)
667463-85-6

>  <URL> (247)
http://www.selleck.cn/products/bio-acetoxime.html

$$$$
AMG319.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (248)
2536

>  <Formula> (248)
C21H16FN7

>  <MolWeight> (248)
385.3970432

>  <Cat> (248)
S7813

>  <Name> (248)
AMG319

>  <Synonyms> (248)
N/A

>  <Target> (248)
PI3K

>  <Form> (248)
Free Base

>  <CAS> (248)
1608125-21-8

>  <URL> (248)
http://www.selleckchem.com/products/amg319.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/10142214242D

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2554

>  <Formula> (249)
C9H8O

>  <MolWeight> (249)
132.15922

>  <Cat> (249)
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Cinnamaldehyde

>  <Synonyms> (249)
N/A

>  <Target> (249)
TRPA1

>  <Form> (249)
free base

>  <CAS> (249)
14371-10-9

>  <URL> (249)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/10142214242D

  9  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (250)
2564

>  <Formula> (250)
C6H13NO2

>  <MolWeight> (250)
131.17292

>  <Cat> (250)
S3753

>  <Name> (250)
L-Leucine

>  <Synonyms> (250)
(S)-Leucine, Leu

>  <Target> (250)
Others

>  <Form> (250)
free base

>  <CAS> (250)
61-90-5

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

$$$$
14028-44-5.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (251)
2583

>  <Formula> (251)
C17H16ClN3O

>  <MolWeight> (251)
313.78144

>  <Cat> (251)
S4218

>  <Name> (251)
Amoxapine

>  <Synonyms> (251)
N/A

>  <Target> (251)
GlyT

>  <Form> (251)
Free Base

>  <CAS> (251)
14028-44-5

>  <URL> (251)
http://www.selleckchem.com/products/amoxapine.html

$$$$
AZD1080.cdx
csChFnd80/10142214242D

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612487-72-6

>  <URL> (252)
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csChFnd80/10142214242D

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Brefeldin A 

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BFA

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ATPase

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Free Base

>  <CAS> (253)
20350-15-6

>  <URL> (253)
http://www.selleckchem.com/products/brefeldin-a.html

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>  <Form> (254)
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1227911-45-6

>  <URL> (254)
http://www.selleckchem.com/products/gsk2334470.html

$$$$
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csChFnd80/10142214242D

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667463-62-9

>  <URL> (255)
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$$$$
Thiamet G.cdx
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>  <Target> (256)
Others

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Free Base

>  <CAS> (256)
1009816-48-1

>  <URL> (256)
http://www.selleckchem.com/products/thiamet-g.html

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AZD2858.cdx
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>  <Mol_ID> (257)
2611

>  <Formula> (257)
C21H23N7O3S

>  <MolWeight> (257)
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>  <Name> (257)
AZD2858

>  <Synonyms> (257)
N/A

>  <Target> (257)
GSK-3

>  <Form> (257)
Free Base

>  <CAS> (257)
486424-20-8

>  <URL> (257)
http://www.selleckchem.com/products/azd2858.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (258)
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>  <Formula> (258)
C12H11N3O

>  <MolWeight> (258)
213.23524

>  <Cat> (258)
S8076

>  <Name> (258)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (258)
N/A

>  <Target> (258)
Dehydrogenase

>  <Form> (258)
Free Base

>  <CAS> (258)
91396-88-2

>  <URL> (258)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
CZC24832.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (259)
2622

>  <Formula> (259)
C15H17FN6O2S

>  <MolWeight> (259)
364.3978832

>  <Cat> (259)
S7018

>  <Name> (259)
CZC24832

>  <Synonyms> (259)
N/A

>  <Target> (259)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (259)
Free Base

>  <CAS> (259)
1159824-67-5

>  <URL> (259)
http://www.selleckchem.com/products/czc24832.html

$$$$
ETP-46464.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (260)
2625

>  <Formula> (260)
C30H22N4O2

>  <MolWeight> (260)
470.52128

>  <Cat> (260)
S8050

>  <Name> (260)
ETP-46464

>  <Synonyms> (260)
N/A

>  <Target> (260)
mTOR

>  <Form> (260)
Free Base

>  <CAS> (260)
1345675-02-6

>  <URL> (260)
http://www.selleckchem.com/products/etp-46464.html

$$$$
Golgicide A.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (261)
2626

>  <Formula> (261)
C17H14F2N2

>  <MolWeight> (261)
284.3032664

>  <Cat> (261)
S7266

>  <Name> (261)
Golgicide A

>  <Synonyms> (261)
N/A

>  <Target> (261)
ATPase

>  <Form> (261)
Free Base

>  <CAS> (261)
1139889-93-2

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

$$$$
XL388.cdx
csChFnd80/10142214242D

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2627

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C23H22FN3O4S

>  <MolWeight> (262)
455.5018832

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S7035

>  <Name> (262)
XL388

>  <Synonyms> (262)
N/A

>  <Target> (262)
mTOR

>  <Form> (262)
Free Base

>  <CAS> (262)
1251156-08-7

>  <URL> (262)
http://www.selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/10142214242D

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>  <Mol_ID> (263)
2629

>  <Formula> (263)
C24H27Cl2N5O

>  <MolWeight> (263)
472.41008

>  <Cat> (263)
S7306

>  <Name> (263)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (263)
BML-275,Compound C

>  <Target> (263)
AMPK

>  <Form> (263)
Dihydrochloride

>  <CAS> (263)
1219168-18-9

>  <URL> (263)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
WZ4003.cdx
csChFnd80/10142214242D

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2712

>  <Formula> (264)
C25H29ClN6O3

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>  <Cat> (264)
S7317

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WZ4003

>  <Synonyms> (264)
N/A

>  <Target> (264)
AMPK

>  <Form> (264)
Free Base

>  <CAS> (264)
1214265-58-3

>  <URL> (264)
http://www.selleckchem.com/products/wz4003.html

$$$$
AZ20.cdx
csChFnd80/10142214242D

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2722

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C21H24N4O3S

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>  <Cat> (265)
S7050

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AZ20

>  <Synonyms> (265)
N/A

>  <Target> (265)
ATM/ATR

>  <Form> (265)
Free Base

>  <CAS> (265)
1233339-22-4

>  <URL> (265)
http://www.selleckchem.com/products/az20.html

$$$$
VE-822.cdx
csChFnd80/10142214242D

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1432660-47-3

>  <URL> (270)
http://www.selleckchem.com/products/agi-6780.html

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Free Base

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252017-04-2

>  <URL> (271)
http://www.selleckchem.com/products/azd7545.html

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csChFnd80/10142214242D

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Dimethyloxalylglycine

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Hydroxylase

>  <Form> (272)
Free Base

>  <CAS> (272)
89464-63-1

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

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LM-3086.cdx
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4382-63-2

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http://www.selleckchem.com/products/pfk15.html

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1276110-06-5

>  <URL> (274)
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M  END
>  <Mol_ID> (275)
2838

>  <Formula> (275)
C26H26F3N7O2

>  <MolWeight> (275)
525.5255496

>  <Cat> (275)
S7309

>  <Name> (275)
BAY 87-2243

>  <Synonyms> (275)
N/A

>  <Target> (275)
HIF

>  <Form> (275)
Free Base

>  <CAS> (275)
1227158-85-1

>  <URL> (275)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (276)
2849

>  <Formula> (276)
C19H17NO3

>  <MolWeight> (276)
307.34318

>  <Cat> (276)
S7310

>  <Name> (276)
SF1670 (PTEN inhibitor)

>  <Synonyms> (276)
N/A

>  <Target> (276)
PTEN

>  <Form> (276)
Free Base

>  <CAS> (276)
345630-40-2

>  <URL> (276)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (277)
2850

>  <Formula> (277)
C22H20FN3O2

>  <MolWeight> (277)
377.4115032

>  <Cat> (277)
S7566

>  <Name> (277)
IM-12

>  <Synonyms> (277)
N/A

>  <Target> (277)
GSK-3

>  <Form> (277)
Free Base

>  <CAS> (277)
1129669-05-1

>  <URL> (277)
http://www.selleckchem.com/products/im-12.html

$$$$
Heparin sodium.cdx
csChFnd80/10142214242D

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Heparin sodium

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>  <Target> (278)
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Sodium salt

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2608411

>  <URL> (278)
http://www.selleckchem.com/products/Heparin-sodium.html

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VS-5584 (SB2343)

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PI3K

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Free Base

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1246560-33-7

>  <URL> (279)
http://www.selleckchem.com/products/vs-5584-sb2343.html

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Bisindolylmaleimide I (GF109203X)

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GO 6850

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PKC

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Free Base

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133052-90-1

>  <URL> (280)
http://www.selleckchem.com/products/gf109203x.html

$$$$
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2910

>  <Formula> (281)
C18H28ClN3O5S

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>  <Name> (281)
Hydroxychloroquine Sulfate

>  <Synonyms> (281)
N/A

>  <Target> (281)
Autophagy

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Sulfate

>  <CAS> (281)
747-36-4

>  <URL> (281)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
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Histone Demethylase

>  <Form> (282)
Free Base

>  <CAS> (282)
1423715-09-6

>  <URL> (282)
http://www.selleckchem.com/products/sp2509.html

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PX-478 2HCl

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HIF

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Dihydrochlorid

>  <CAS> (283)
685898-44-6

>  <URL> (283)
http://www.selleckchem.com/products/px-478-2hcl.html

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Akt

>  <Form> (284)
Free Base

>  <CAS> (284)
1056901-62-2

>  <URL> (284)
http://www.selleckchem.com/products/at13148.html

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PI3K

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955977-50-1

>  <URL> (285)
http://www.selleckchem.com/products/pi-3065.html

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1137359-47-7

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Pilaralisib (XL147)

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N/A

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PI3K

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Free Base

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934526-89-3

>  <URL> (295)
http://www.selleckchem.com/products/pilaralisib-xl147.html

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HTH-01-015.cdx
csChFnd80/10142214242D

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3029

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C26H28N8O

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S7318

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HTH-01-015

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N/A

>  <Target> (296)
AMPK

>  <Form> (296)
Free Base

>  <CAS> (296)
1613724-42-7

>  <URL> (296)
http://www.selleckchem.com/products/hth-01-015.html

$$$$
BPTES.cdx
csChFnd80/10142214242D

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3034

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C24H24N6O2S3

>  <MolWeight> (297)
524.68136

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S7753

>  <Name> (297)
BPTES

>  <Synonyms> (297)
N/A

>  <Target> (297)
Glutaminase

>  <Form> (297)
Free Base

>  <CAS> (297)
314045-39-1

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

$$$$
Dorsomorphin.cdx
csChFnd80/10142214242D

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>  <Target> (298)
AMPK

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1802088-50-1

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459147-39-8

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>  <Mol_ID> (307)
3078

>  <Formula> (307)
C13H14N6O

>  <MolWeight> (307)
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Voxtalisib (XL765, SAR245409)

>  <Synonyms> (307)
N/A

>  <Target> (307)
PI3K

>  <Form> (307)
Free Base

>  <CAS> (307)
934493-76-2

>  <URL> (307)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
FG-2216.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (308)
3083

>  <Formula> (308)
C12H9ClN2O4

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FG-2216

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N/A

>  <Target> (308)
HIF

>  <Form> (308)
Free Base

>  <CAS> (308)
223387-75-5

>  <URL> (308)
http://www.selleckchem.com/products/fg-2216.html

$$$$
PX-12.cdx
csChFnd80/10142214242D

 11 11  0  0  0  0  0  0  0  0999 V2000
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3086

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C7H12N2S2

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S7947

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PX-12

>  <Synonyms> (309)
N/A

>  <Target> (309)
Thioredoxin

>  <Form> (309)
Free Base

>  <CAS> (309)
141400-58-0

>  <URL> (309)
http://www.selleckchem.com/products/px-12.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/10142214242D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (310)
3095

>  <Formula> (310)
C13H14N8O2

>  <MolWeight> (310)
314.30266

>  <Cat> (310)
S8138

>  <Name> (310)
Molidustat(BAY 85-3934)

>  <Synonyms> (310)
N/A

>  <Target> (310)
HIF

>  <Form> (310)
Free Base

>  <CAS> (310)
1154028-82-6

>  <URL> (310)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/10142214242D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (311)
3104

>  <Formula> (311)
C19H27N3O6

>  <MolWeight> (311)
393.43418

>  <Cat> (311)
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>  <Name> (311)
Daprodustat (GSK1278863)

>  <Synonyms> (311)
N/A

>  <Target> (311)
HIF

>  <Form> (311)
Free Base

>  <CAS> (311)
960539-70-2

>  <URL> (311)
http://www.selleckchem.com/products/daprodustat.html

$$$$
CC-223.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (312)
3106

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>  <Mol_ID> (321)
3137

>  <Formula> (321)
C17H17N7

>  <MolWeight> (321)
319.36378

>  <Cat> (321)
S7683

>  <Name> (321)
PIK-III

>  <Synonyms> (321)
VPS34-IN2

>  <Target> (321)
Autophagy

>  <Form> (321)
Free Base

>  <CAS> (321)
1383716-40-2

>  <URL> (321)
http://www.selleckchem.com/products/pik-iii.html

$$$$
Eliglustat (Tartrate).cdx
csChFnd80/10142214242D

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 10  5  1  0  0  0  0
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>  <Mol_ID> (322)
3140

>  <Formula> (322)
C23H36N2O4

>  <MolWeight> (322)
404.54294

>  <Cat> (322)
S7852

>  <Name> (322)
Eliglustat (Tartrate)

>  <Synonyms> (322)
GENZ-112638

>  <Target> (322)
Others

>  <Form> (322)
Tartrate

>  <CAS> (322)
491833-29-5

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

$$$$
ETC-1002.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (323)
3147

>  <Formula> (323)
C19H36O5

>  <MolWeight> (323)
344.48614

>  <Cat> (323)
S7953

>  <Name> (323)
ETC-1002

>  <Synonyms> (323)
Bempedoic acid|ESP-55016

>  <Target> (323)
AMPK

>  <Form> (323)
Free Base

>  <CAS> (323)
738606-46-7

>  <URL> (323)
http://www.selleckchem.com/products/etc-1002.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/10142214242D

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>  <Mol_ID> (324)
3149

>  <Formula> (324)
C19H17F6N7O

>  <MolWeight> (324)
473.3749992

>  <Cat> (324)
S8205

>  <Name> (324)
AG-221 (Enasidenib)

>  <Synonyms> (324)
N/A

>  <Target> (324)
Dehydrogenase

>  <Form> (324)
Free Base

>  <CAS> (324)
1446502-11-9

>  <URL> (324)
http://www.selleckchem.com/products/ag-221-enasidenib.html

$$$$
FCCP.cdx
csChFnd80/10142214242D

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3163

>  <Formula> (325)
C10H5F3N4O

>  <MolWeight> (325)
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S8276

>  <Name> (325)
FCCP

>  <Synonyms> (325)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (325)
ATPase

>  <Form> (325)
Free Base

>  <CAS> (325)
370-86-5

>  <URL> (325)
http://www.selleckchem.com/products/fccp.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/10142214242D

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>  <Formula> (326)
C4H6N2

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82.10384

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S1717

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Fomepizole (Antizol)

>  <Synonyms> (326)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (326)
5-alpha Reductase

>  <Form> (326)
Free Base

>  <CAS> (326)
7554-65-6

>  <URL> (326)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

$$$$
5-Iodotubercidin.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (327)
3198

>  <Formula> (327)
C11H13IN4O4

>  <MolWeight> (327)
392.14979

>  <Cat> (327)
S8314

>  <Name> (327)
5-Iodotubercidin

>  <Synonyms> (327)
NSC 113939, 5-ITu

>  <Target> (327)
Adenosine Receptor

>  <Form> (327)
Free Base

>  <CAS> (327)
24386-93-4

>  <URL> (327)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
MLR-1023.cdx
csChFnd80/10142214242D

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3214

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C11H10N2O2

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202.2093

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S8321

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MLR-1023

>  <Synonyms> (328)
Tolimidone, CP-26154

>  <Target> (328)
Others

>  <Form> (328)
Free Base

>  <CAS> (328)
41964-07-2

>  <URL> (328)
http://www.selleckchem.com/products/mlr-1023.html

$$$$
LY3023414.cdx
csChFnd80/10142214242D

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3215

>  <Formula> (329)
C23H26N4O3

>  <MolWeight> (329)
406.47754

>  <Cat> (329)
S8322

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LY3023414

>  <Synonyms> (329)
GTPL8918

>  <Target> (329)
Akt

>  <Form> (329)
Free Base

>  <CAS> (329)
1386874-06-1

>  <URL> (329)
http://www.selleckchem.com/products/ly3023414.html

$$$$
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csChFnd80/10142214242D

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C19H18F5N5O5S

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Verubecestat (MK-8931) Trifluoroacetat

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MK-8931

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BACE

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Trifluoroacetat

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1286770-55-5(free base)

>  <URL> (330)
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   14.1579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5206    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 17 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <Mol_ID> (331)
3233

>  <Formula> (331)
C12H15N2O11V

>  <MolWeight> (331)
414.1958

>  <Cat> (331)
S8174

>  <Name> (331)
VO-Ohpic trihydrate

>  <Synonyms> (331)
N/A

>  <Target> (331)
Others

>  <Form> (331)
trihydrate

>  <CAS> (331)
476310-60-8

>  <URL> (331)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4704 D-(+)-Cellobiose.cdx
csChFnd80/10142214242D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.1192    2.7611    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
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 12 17  1  0  0  0  0
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 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13  8  1  0  0  0  0
 21 22  1  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  CFW  13 BOND_GSTEREO 5
M  END
>  <Mol_ID> (332)
3234

>  <Formula> (332)
C12H22O11

>  <MolWeight> (332)
342.29648

>  <Cat> (332)
S4704

>  <Name> (332)
D-(+)-Cellobiose

>  <Synonyms> (332)
Cellobiose|Cellose|Beta-Cellobiose|D-Cellobiose

>  <Target> (332)
Others

>  <Form> (332)
Free Base

>  <CAS> (332)
528-50-7

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

$$$$
Shikonin.cdx
csChFnd80/10142214242D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
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 10  9  1  0  0  0  0
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  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (333)
3240

>  <Formula> (333)
C16H16O5

>  <MolWeight> (333)
288.29524

>  <Cat> (333)
S8279

>  <Name> (333)
Shikonin

>  <Synonyms> (333)
N/A

>  <Target> (333)
Others

>  <Form> (333)
Free Base

>  <CAS> (333)
517-89-5

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

$$$$
AZD8835.cdx
csChFnd80/10142214242D

 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
   11.5287    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    0.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    2.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1005    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2103    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192    6.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3123    4.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6435    5.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283    6.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
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  5 26  1  0  0  0  0
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 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> (334)
3243

>  <Formula> (334)
C22H31N9O3

>  <MolWeight> (334)
469.54004

>  <Cat> (334)
S7966

>  <Name> (334)
AZD8835

>  <Synonyms> (334)
N/A

>  <Target> (334)
PI3K

>  <Form> (334)
Free Base

>  <CAS> (334)
1620576-64-8

>  <URL> (334)
http://www.selleckchem.com/products/azd8835.html

$$$$
Deguelin.cdx
csChFnd80/10142214242D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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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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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
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 22  1  1  0  0  0  0
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 21 24  1  0  0  0  0
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 17 26  1  0  0  0  0
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 27 28  1  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> (335)
3257

>  <Formula> (335)
C23H22O6

>  <MolWeight> (335)
394.41718

>  <Cat> (335)
S8132

>  <Name> (335)
Deguelin

>  <Synonyms> (335)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (335)
Akt

>  <Form> (335)
Free Base

>  <CAS> (335)
522-17-8

>  <URL> (335)
http://www.selleckchem.com/products/deguelin.html

$$$$
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csChFnd80/10142214242D

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>  <Mol_ID> (336)
3259

>  <Formula> (336)
C3H7NO2

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89.09318

>  <Cat> (336)
S4702

>  <Name> (336)
Sarcosine

>  <Synonyms> (336)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (336)
NMDAR

>  <Form> (336)
Free Base

>  <CAS> (336)
107-97-1

>  <URL> (336)
http://www.selleckchem.com/products/sarcosine.html

$$$$
ML390.cdx
csChFnd80/10142214242D

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3271

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C21H21F3N2O3

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406.3982496

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S8382

>  <Name> (337)
ML390

>  <Synonyms> (337)
N/A

>  <Target> (337)
Dehydrogenase

>  <Form> (337)
Free Base

>  <URL> (337)
http://www.selleckchem.com/products/ml390.html

$$$$
GDC-0084.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (338)
3294

>  <Formula> (338)
C18H22N8O2

>  <MolWeight> (338)
382.41968

>  <Cat> (338)
S8163

>  <Name> (338)
GDC-0084

>  <Synonyms> (338)
N/A

>  <Target> (338)
PI3K

>  <Form> (338)
Free Base

>  <CAS> (338)
1382979-44-3

>  <URL> (338)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
CC-115.cdx
csChFnd80/10142214242D

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N/A

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DNA-PK

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Free Base

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1228013-15-7

>  <URL> (339)
http://www.selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
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N/A

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mTOR

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Free Base

>  <CAS> (340)
1429639-50-8

>  <URL> (340)
http://www.selleckchem.com/products/cz415.html

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1254036-71-9

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

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1532533-67-7

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1943733-16-1

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LTURM34

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DNA-PK

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free base

>  <CAS> (351)
1879887-96-3

>  <URL> (351)
http://www.selleckchem.com/products/lturm34.html

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1286770-55-5

>  <URL> (352)
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C18H17NO5

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3BDO

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3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (354)
FKBP1A

>  <Form> (354)
free base

>  <CAS> (354)
890405-51-3

>  <URL> (354)
http://www.selleckchem.com/products/3bdo.html

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SF2523.cdx
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>  <Formula> (355)
C19H17NO5S

>  <MolWeight> (355)
371.40698

>  <Cat> (355)
S8589

>  <Name> (355)
SF2523

>  <Synonyms> (355)
N/A

>  <Target> (355)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (355)
free base

>  <CAS> (355)
1174428-47-7

>  <URL> (355)
http://www.selleckchem.com/products/sf2523.html

$$$$
IPI-549.cdx
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C30H24N8O2

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IPI-549

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N/A

>  <Target> (356)
PI3K¦Ã

>  <CAS> (356)
1693758-51-8

>  <URL> (356)
http://www.selleckchem.com/products/ipi-549.html

$$$$
Tofogliflozin(CSG 452).cdx
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>  <Name> (357)
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N/A

>  <Target> (357)
hSGLT2

>  <Form> (357)
hydrate 

>  <CAS> (357)
1201913-82-7

>  <URL> (357)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
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M  END
>  <Mol_ID> (358)
3435

>  <Formula> (358)
C19H17N5O3

>  <MolWeight> (358)
363.36998

>  <Cat> (358)
S8581

>  <Name> (358)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (358)
N/A

>  <Target> (358)
PI3K¦Á 

>  <Form> (358)
Free base

>  <CAS> (358)
1268454-23-4

>  <URL> (358)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA).cdx
csChFnd80/10142214242D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (359)
3436

>  <Formula> (359)
C10H7NO3

>  <MolWeight> (359)
189.16748

>  <Cat> (359)
S8612

>  <Name> (359)
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA)

>  <Synonyms> (359)
N/A

>  <Target> (359)
MCT

>  <Form> (359)
free base

>  <CAS> (359)
28166-41-8

>  <URL> (359)
http://www.selleckchem.com/products/alpha-cyano-4-hydroxycinnamic-acid-alpha-chca.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/10142214242D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 Na  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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (360)
3437

>  <Formula> (360)
C2HCl2NaO2

>  <MolWeight> (360)
150.92391

>  <Cat> (360)
S8615

>  <Name> (360)
Sodium dichloroacetate (DCA)

>  <Synonyms> (360)
bichloroacetic acid, BCA

>  <Target> (360)
PDK

>  <Form> (360)
sodium salt

>  <CAS> (360)
2156-56-1

>  <URL> (360)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
Autophinib.cdx
csChFnd80/10142214242D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3451    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  5  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
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (361)
3440

>  <Formula> (361)
C14H11ClN6O3

>  <MolWeight> (361)
346.72854

>  <Cat> (361)
S8596

>  <Name> (361)
Autophinib

>  <Synonyms> (361)
N/A

>  <Target> (361)
autophagy

>  <Form> (361)
free base

>  <CAS> (361)
1644443-47-9

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

$$$$
LW 6.cdx
csChFnd80/10142214242D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9683    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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 28  7  1  0  0  0  0
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 29 30  1  0  0  0  0
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  7 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (362)
3442

>  <Formula> (362)
C26H29NO5

>  <MolWeight> (362)
435.51216

>  <Cat> (362)
S8441

>  <Name> (362)
LW 6

>  <Synonyms> (362)
N/A

>  <Target> (362)
HIF-1¦Á

>  <Form> (362)
free base

>  <CAS> (362)
934593-90-5

>  <URL> (362)
http://www.selleckchem.com/products/lw-6.html

$$$$
AG-881.cdx
csChFnd80/10142214242D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (363)
C14H13ClF6N6

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S8611

>  <Name> (363)
Vorasidenib (AG-881)

>  <Synonyms> (363)
N/A

>  <Target> (363)
IDH1,IDH2 

>  <Form> (363)
free base

>  <CAS> (363)
1644545-52-7

>  <URL> (363)
http://www.selleckchem.com/products/ag-881.html

$$$$
NCT-503.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (364)
3448

>  <Formula> (364)
C20H23F3N4S

>  <MolWeight> (364)
408.4836296

>  <Cat> (364)
S8619

>  <Name> (364)
NCT-503

>  <Synonyms> (364)
N/A

>  <Target> (364)
PHGDH

>  <Form> (364)
free base

>  <CAS> (364)
1916571-90-8

>  <URL> (364)
http://www.selleckchem.com/products/nct-503.html

$$$$
Ipragliflozin(ASP1941).cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (365)
3451

>  <Formula> (365)
C21H21FO5S

>  <MolWeight> (365)
404.4518432

>  <Cat> (365)
S8637

>  <Name> (365)
Ipragliflozin (ASP1941)

>  <Synonyms> (365)
N/A

>  <Target> (365)
SGLT2 

>  <Form> (365)
free base

>  <CAS> (365)
761423-87-4

>  <URL> (365)
http://www.selleckchem.com/products/ipragliflozin-asp-1941.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (366)
3462

>  <Formula> (366)
C20H18N4O2S2

>  <MolWeight> (366)
410.51252

>  <Cat> (366)
S8588

>  <Name> (366)
ACSS2 inhibitor

>  <Synonyms> (366)
N/A

>  <Target> (366)
ACSS2

>  <Form> (366)
free base

>  <CAS> (366)
508186-14-9

>  <URL> (366)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (367)
3464

>  <Formula> (367)
C19H16ClNO3

>  <MolWeight> (367)
341.78824

>  <Cat> (367)
S8335

>  <Name> (367)
PF-06409577

>  <Synonyms> (367)
N/A

>  <Target> (367)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (367)
free base

>  <CAS> (367)
1467057-23-3

>  <URL> (367)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/10142214242D

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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 S   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    1.4000    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    3.5000    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
  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
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  7 13  2  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  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (368)
3467

>  <Formula> (368)
C18H19NO2S2

>  <MolWeight> (368)
345.47896

>  <Cat> (368)
S8616

>  <Name> (368)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (368)
N/A

>  <Target> (368)
PKM2

>  <Form> (368)
free base

>  <CAS> (368)
94164-88-2

>  <URL> (368)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/10142214242D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    8.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8540    6.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    5.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    9.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    7.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220    6.7561    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  5  8  1  1  0  0  0
  1  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  1  0  0  0
 14 17  1  1  0  0  0
 12 18  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
  2 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  4 32  1  6  0  0  0
A   33
n
M  END
>  <Mol_ID> (369)
3469

>  <Formula> (369)
C16H27NO14RS

>  <MolWeight> (369)
489.44888

>  <Cat> (369)
S2416

>  <Name> (369)
Chondroitin sulfate

>  <Synonyms> (369)
N/A

>  <Target> (369)
Others

>  <Form> (369)
sulfate

>  <CAS> (369)
9007-28-7

>  <URL> (369)
http://www.selleckchem.com/products/chondroitin-sulfate.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/10142214242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.4396    0.0000 I   0  3  0  0  0  0  0  0  0  0  0  0
    4.5634    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (370)
3477

>  <Formula> (370)
C12H8ClI

>  <MolWeight> (370)
314.54939

>  <Cat> (370)
S8639

>  <Name> (370)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (370)
N/A

>  <Target> (370)
NADPH oxidase

>  <Form> (370)
chloride

>  <CAS> (370)
4673-26-1

>  <URL> (370)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
S3749 Calcium gluconate.cdx
csChFnd80/10142214242D

 28 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.1521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3475    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3475    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1351    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7102    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.5549    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4820    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (371)
3487

>  <Formula> (371)
C12H24CaO15

>  <MolWeight> (371)
448.38796

>  <Cat> (371)
S3749

>  <Name> (371)
Calcium gluconate

>  <Synonyms> (371)
Calcarea gluconica, Calcium gluconate anhydrous, Calcium D-gluconate, Calciofon, Glucobiogen

>  <Target> (371)
Others

>  <Form> (371)
calcium salt, hydrate

>  <CAS> (371)
66905-23-5

>  <URL> (371)
http://www.selleckchem.com/products/calcium-gluconate.html

$$$$
3PO.cdx
csChFnd80/10142214242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
M  END
>  <Mol_ID> (372)
3497

>  <Formula> (372)
C13H10N2O

>  <MolWeight> (372)
210.2313

>  <Cat> (372)
S7639

>  <Name> (372)
3PO

>  <Synonyms> (372)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (372)
PFKFB3

>  <Form> (372)
free base

>  <CAS> (372)
18550-98-6

>  <URL> (372)
http://www.selleckchem.com/products/3po.html

$$$$
S5146 3-Methylpyrazole.cdx
csChFnd80/10142214242D

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.1419    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4365    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
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (373)
3498

>  <Formula> (373)
C4H6N2

>  <MolWeight> (373)
82.10384

>  <Cat> (373)
S5146

>  <Name> (373)
3-Methylpyrazole

>  <Synonyms> (373)
3-MP

>  <Target> (373)
Others

>  <Form> (373)
free base

>  <CAS> (373)
1453-58-3

>  <URL> (373)
http://www.selleckchem.com/products/3-methylpyrazole.html

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/10142214242D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8715    4.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    5.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340    2.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4240    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0767    6.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    8.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    5.2138    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
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (374)
3528

>  <Formula> (374)
C11H19NO9

>  <MolWeight> (374)
309.26986

>  <Cat> (374)
S4792

>  <Name> (374)
N-Acetylneuraminic acid

>  <Synonyms> (374)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (374)
Others

>  <Form> (374)
free base

>  <CAS> (374)
131-48-6

>  <URL> (374)
http://www.selleckchem.com/products/n-acetylneuraminic-acid.html

$$$$
IPI-3063.cdx
csChFnd80/10142214242D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    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
    2.4249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  6  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (375)
3536

>  <Formula> (375)
C25H25N7O2

>  <MolWeight> (375)
455.5117

>  <Cat> (375)
S7335

>  <Name> (375)
IPI-3063

>  <Synonyms> (375)
N/A

>  <Target> (375)
p110¦Ä

>  <Form> (375)
free base

>  <CAS> (375)
1425043-73-7

>  <URL> (375)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
S5160 4-Methoxysalicylic acid.cdx
csChFnd80/10142214242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 O   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
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (376)
3553

>  <Formula> (376)
C8H8O4

>  <MolWeight> (376)
168.14672

>  <Cat> (376)
S5160

>  <Name> (376)
4-Methoxysalicylic acid

>  <Synonyms> (376)
2-Hydroxy-p-anisic Acid

>  <Target> (376)
Others

>  <Form> (376)
free base

>  <CAS> (376)
2237-36-7

>  <URL> (376)
http://www.selleckchem.com/products/4-methoxysalicylic-acid.html

$$$$
S5134 D(-)-Arabinose.cdx
csChFnd80/10142214242D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6383    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2182    3.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4338    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6422    3.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    4.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (377)
3561

>  <Formula> (377)
C5H10O5

>  <MolWeight> (377)
150.1299

>  <Cat> (377)
S5134

>  <Name> (377)
D(-)-Arabinose

>  <Synonyms> (377)
D-arabinose

>  <Target> (377)
Others

>  <Form> (377)
free base

>  <CAS> (377)
28697-53-2

>  <URL> (377)
http://www.selleckchem.com/products/d-arabinose.html

$$$$
S5083 Lentinan.cdx
csChFnd80/10142214242D

 81 85  0  0  0  0  0  0  0  0999 V2000
    8.4830    4.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7227    3.5536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8821    4.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8236    5.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    3.6261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4227    2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713    5.9187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4509    6.0497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6808    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6231    2.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9883    5.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0022    8.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7667    9.6957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1007    3.6390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1136    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2152    0.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7929    8.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6123   10.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.4321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.8973    7.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8018   10.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6901    9.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   12.1231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4688   13.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   10.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2057   10.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6647   13.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9926   10.7350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.3919   10.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.8866   11.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0976   11.9310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0919    9.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8086   15.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7137   14.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0981   16.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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n
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n
M  END
>  <Mol_ID> (378)
3589

>  <Formula> (378)
C42H70O35R2

>  <MolWeight> (378)
1134.9842

>  <Cat> (378)
S5083

>  <Name> (378)
Lentinan

>  <Synonyms> (378)
A823605, Bromoduline

>  <Target> (378)
Immunology & Inflammation related

>  <CAS> (378)
37339-90-5

>  <URL> (378)
http://selleckchem.com/products/lentinan.html

$$$$
SR-18292.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (379)
3608

>  <Formula> (379)
C23H30N2O2

>  <MolWeight> (379)
366.4965

>  <Cat> (379)
S8528

>  <Name> (379)
SR-18292

>  <Synonyms> (379)
N/A

>  <Target> (379)
Others

>  <Form> (379)
free base

>  <CAS> (379)
2095432-55-4

>  <URL> (379)
http://selleckchem.com/products/sr-18292.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (380)
3629

>  <Formula> (380)
C14H11NOS

>  <MolWeight> (380)
241.30824

>  <Cat> (380)
S5304

>  <Name> (380)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (380)
2-APT

>  <Target> (380)
NADPH-oxidase

>  <Form> (380)
free base

>  <CAS> (380)
6631-94-3

>  <URL> (380)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/10142214242D

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>  <Mol_ID> (381)
3653

>  <Formula> (381)
C23H18FN5O2

>  <MolWeight> (381)
415.4197232

>  <Cat> (381)
S8672

>  <Name> (381)
Tenalisib (RP6530)

>  <Synonyms> (381)
N/A

>  <Target> (381)
PI3K

>  <Form> (381)
free base

>  <CAS> (381)
1639417-53-0

>  <URL> (381)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/10142214242D

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 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (382)
3673

>  <Formula> (382)
C20H20N8Na2O5

>  <MolWeight> (382)
498.40294

>  <Cat> (382)
S5097

>  <Name> (382)
Methotrexate disodium

>  <Synonyms> (382)
N/A

>  <Target> (382)
DHFR,Dehydrogenase

>  <Form> (382)
disodium salt

>  <CAS> (382)
7413-34-5

>  <URL> (382)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (383)
3709

>  <Formula> (383)
C10H16N5O8P

>  <MolWeight> (383)
365.236501

>  <Cat> (383)
S5284

>  <Name> (383)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (383)
5'-Adenylic acid, 5'-AMP

>  <Target> (383)
AMPK

>  <Form> (383)
hydrate 

>  <CAS> (383)
18422-05-4

>  <URL> (383)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5313 SC66.cdx
csChFnd80/10142214242D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (384)
3730

>  <Formula> (384)
C18H16N2O

>  <MolWeight> (384)
276.33244

>  <Cat> (384)
S5313

>  <Name> (384)
SC66

>  <Synonyms> (384)
N/A

>  <Target> (384)
Akt

>  <Form> (384)
free base

>  <CAS> (384)
871361-88-5

>  <URL> (384)
http://selleckchem.com/products/sc66.html

$$$$
S5317 UK 5099.cdx
csChFnd80/10142214242D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (385)
3733

>  <Formula> (385)
C18H12N2O2

>  <MolWeight> (385)
288.30008

>  <Cat> (385)
S5317

>  <Name> (385)
UK 5099

>  <Synonyms> (385)
N/A

>  <Target> (385)
Others

>  <CAS> (385)
56396-35-1

>  <URL> (385)
http://selleckchem.com/products/uk5099.html

$$$$
AZD1390.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (386)
3736

>  <Formula> (386)
C27H32FN5O2

>  <MolWeight> (386)
477.5736832

>  <Cat> (386)
S8680

>  <Name> (386)
AZD1390

>  <Synonyms> (386)
N/A

>  <Target> (386)
ATM/ATR

>  <Form> (386)
free base

>  <CAS> (386)
2089288-03-7

>  <URL> (386)
http://selleckchem.com/products/azd1390.html

$$$$
S5446 2-Chloro-1-(4-fluorobenzyl)benzimidazole.cdx
csChFnd80/10142214242D

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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (387)
3775

>  <Formula> (387)
C14H10ClFN2

>  <MolWeight> (387)
260.6940032

>  <Cat> (387)
S5446

>  <Name> (387)
2-Chloro-1-(4-fluorobenzyl)benzimidazole

>  <Synonyms> (387)
N/A

>  <Target> (387)
Others

>  <Form> (387)
free base

>  <CAS> (387)
84946-20-3

>  <URL> (387)
http://selleckchem.com/products/2-chloro-1-4-fluorobenzyl-benzimidazole.html

$$$$
bpV (HOpic).cdx
csChFnd80/10142214242D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2973    0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8603    0.0561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6374    1.5568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (388)
3788

>  <Formula> (388)
C6H4K2NO8V

>  <MolWeight> (388)
347.23596

>  <Cat> (388)
S8651

>  <Name> (388)
bpV (HOpic)

>  <Synonyms> (388)
Bisperoxovanadium(HOpic)

>  <Target> (388)
PTEN

>  <Form> (388)
potassium 

>  <CAS> (388)
722494-26-0

>  <URL> (388)
http://selleckchem.com/products/bpv-hopic.html

$$$$
S3772 5-Hydroxymethylfurfural.cdx
csChFnd80/10142214242D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3245    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    1.3888    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  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (389)
3795

>  <Formula> (389)
C6H6O3

>  <MolWeight> (389)
126.11004

>  <Cat> (389)
S3772

>  <Name> (389)
5-Hydroxymethylfurfural

>  <Synonyms> (389)
N/A

>  <Target> (389)
Others

>  <Form> (389)
free base

>  <CAS> (389)
67-47-0

>  <URL> (389)
http://selleckchem.com/products/5-hydroxymethylfurfural.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/10142214242D

 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
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    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
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    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
 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> (390)
3796

>  <Formula> (390)
C21H28O2

>  <MolWeight> (390)
312.44582

>  <Cat> (390)
S3792

>  <Name> (390)
Guggulsterone E&Z

>  <Synonyms> (390)
N/A

>  <Target> (390)
FXR

>  <Form> (390)
free base

>  <CAS> (390)
95975-55-6

>  <URL> (390)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/10142214242D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (391)
3813

>  <Formula> (391)
C3H8NO6P

>  <MolWeight> (391)
185.072481

>  <Cat> (391)
S5137

>  <Name> (391)
O-Phospho-L-serine

>  <Synonyms> (391)
Dexfosfoserine

>  <Target> (391)
GluR

>  <Form> (391)
free base

>  <CAS> (391)
407-41-0

>  <URL> (391)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/10142214242D

 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
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  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
 11 21  1  0  0  0  0
 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> (392)
3817

>  <Formula> (392)
C14H10F3NO5

>  <MolWeight> (392)
329.2281096

>  <Cat> (392)
S5325

>  <Name> (392)
Nitisinone

>  <Synonyms> (392)
N/A

>  <Target> (392)
Others

>  <Form> (392)
free base

>  <CAS> (392)
104206-65-7

>  <URL> (392)
http://selleckchem.com/products/nitisinone.html

$$$$
S5155 Raffinose.cdx
csChFnd80/10142214242D

 34 36  0  0  0  0  0  0  0  0999 V2000
   11.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4975    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2882    2.1053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2944    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    4.2107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0912    5.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818    6.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878    7.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6784    8.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845    9.8209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4751   10.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    9.8314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0776    8.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    8.8992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3555    7.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    9.6043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7244    9.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   10.9724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3706   12.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9060   11.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092    9.8105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3247   10.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1032    8.4105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3126    7.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    3.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6602    4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6479    1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727    1.4106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0665    0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    7.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  6  0  0  0
  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
 13 34  1  0  0  0  0
M  END
>  <Mol_ID> (393)
3823

>  <Formula> (393)
C18H32O16

>  <MolWeight> (393)
504.43708

>  <Cat> (393)
S5155

>  <Name> (393)
Raffinose

>  <Synonyms> (393)
Melitose, Melitriose

>  <Target> (393)
Others

>  <Form> (393)
free base

>  <CAS> (393)
512-69-6

>  <URL> (393)
http://selleckchem.com/products/raffinose.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/10142214242D

 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> (394)
3852

>  <Formula> (394)
C22H42O2

>  <MolWeight> (394)
338.56768

>  <Cat> (394)
S5383

>  <Name> (394)
Erucic acid

>  <Synonyms> (394)
cis-13-docosenoic acid

>  <Target> (394)
Others

>  <Form> (394)
free base

>  <CAS> (394)
112-86-7

>  <URL> (394)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/10142214242D

 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> (395)
3863

>  <Formula> (395)
C8H8O3

>  <MolWeight> (395)
152.14732

>  <Cat> (395)
S5425

>  <Name> (395)
Phenylglyoxal hydrate

>  <Synonyms> (395)
1-Phenylethanedione hydrate

>  <Target> (395)
Dehydrogenase

>  <Form> (395)
free base

>  <CAS> (395)
1075-06-5

>  <URL> (395)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/10142214242D

  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> (396)
3864

>  <Formula> (396)
C3H3BrO3

>  <MolWeight> (396)
166.95812

>  <Cat> (396)
S5426

>  <Name> (396)
Bromopyruvic acid

>  <Synonyms> (396)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (396)
Others

>  <Form> (396)
free base

>  <CAS> (396)
1113-59-3

>  <URL> (396)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/10142214242D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8093    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (397)
3875

>  <Formula> (397)
C8H6BrN

>  <MolWeight> (397)
196.04394

>  <Cat> (397)
S5439

>  <Name> (397)
5-Bromoindole

>  <Synonyms> (397)
N/A

>  <Target> (397)
GSK-3

>  <Form> (397)
free base

>  <CAS> (397)
10075-50-0

>  <URL> (397)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/10142214242D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    4.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3070    2.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5011    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7241    4.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7523    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537    6.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9338    4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1318    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3568    4.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1711    6.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3735    6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5985    6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6319    8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    4.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931    1.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5115    3.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5613    4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    6.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074    5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7156    5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7768    5.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7118    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1677    7.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2160    9.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    9.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
  4  7  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 18  1  0  0  0  0
 13 37  1  1  0  0  0
 16 20  1  0  0  0  0
  6 38  1  1  0  0  0
 19 17  1  0  0  0  0
  2 39  1  1  0  0  0
 17 18  1  0  0  0  0
  1 40  1  6  0  0  0
 19 20  1  0  0  0  0
  4 41  1  6  0  0  0
  1  6  1  0  0  0  0
  3 42  1  6  0  0  0
  2  3  1  0  0  0  0
  9 43  1  6  0  0  0
  3  4  1  0  0  0  0
 10 44  1  6  0  0  0
  4  5  1  0  0  0  0
 20 45  1  6  0  0  0
 19 23  1  0  0  0  0
 23 46  1  6  0  0  0
 20 21  1  0  0  0  0
 28 47  1  6  0  0  0
 21 22  1  0  0  0  0
 30 48  1  6  0  0  0
 22 24  1  0  0  0  0
 12 49  1  1  0  0  0
 23 24  1  0  0  0  0
 16 50  1  1  0  0  0
  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
  9 10  1  0  0  0  0
 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
 53 54  1  0  0  0  0
 23 26  1  0  0  0  0
 31 55  1  1  0  0  0
 24 28  1  0  0  0  0
 35 56  1  0  0  0  0
 27 25  1  0  0  0  0
 35 57  1  0  0  0  0
 25 26  2  0  0  0  0
 38 58  1  0  0  0  0
 27 28  1  0  0  0  0
 16 59  1  0  0  0  0
 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (398)
3883

>  <Formula> (398)
C42H68O13

>  <MolWeight> (398)
780.98152

>  <Cat> (398)
S5454

>  <Name> (398)
Saikosaponin D

>  <Synonyms> (398)
N/A

>  <Target> (398)
ATPase

>  <Form> (398)
free base

>  <CAS> (398)
20874-52-6

>  <URL> (398)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/10142214242D

 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
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    6.0733    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9320    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3613    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8414    4.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (399)
3885

>  <Formula> (399)
C20H20O4

>  <MolWeight> (399)
324.3704

>  <Cat> (399)
S5456

>  <Name> (399)
Isobavachalcone

>  <Synonyms> (399)
Corylifolinin

>  <Target> (399)
Anti-infection

>  <Form> (399)
free base

>  <CAS> (399)
20784-50-3

>  <URL> (399)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/10142214242D

 42 46  0  0  0  0  0  0  0  0999 V2000
    1.2084    7.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8518    5.6032    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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 22 21  1  1  0  0  0
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 27 22  1  0  0  0  0
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 26 31  1  1  0  0  0
 32 28  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 30 42  1  0  0  0  0
M  END
>  <Mol_ID> (400)
3896

>  <Formula> (400)
C27H30O15

>  <MolWeight> (400)
594.5181

>  <Cat> (400)
S5468

>  <Name> (400)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (400)
Kaempferol 3-neohesperidoside

>  <Target> (400)
Others

>  <Form> (400)
salt

>  <CAS> (400)
40437-72-7

>  <URL> (400)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/10142214242D

 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
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    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
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 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
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 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
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 10  8  1  0  0  0  0
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 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
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 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> (401)
3903

>  <Formula> (401)
C22H29FO4

>  <MolWeight> (401)
376.4616632

>  <Cat> (401)
S5486

>  <Name> (401)
Fluorometholone

>  <Synonyms> (401)
Oxylone

>  <Target> (401)
Glucocorticoid Receptor

>  <Form> (401)
free base

>  <CAS> (401)
426-13-1

>  <URL> (401)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5518 D-Glucose 6-phosphate disodium salt.cdx
csChFnd80/10142214242D

 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
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    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   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
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (402)
3912

>  <Formula> (402)
C6H11Na2O9P

>  <MolWeight> (402)
304.099441

>  <Cat> (402)
S5518

>  <Name> (402)
D-Glucose 6-phosphate disodium salt

>  <Synonyms> (402)
N/A

>  <Target> (402)
Others

>  <Form> (402)
disodium salt

>  <CAS> (402)
3671-99-6

>  <URL> (402)
http://selleckchem.com/products/d-glucose-6-phosphate-disodium-salt.html

$$$$
S5519 4-Methylsalicylic acid.cdx
csChFnd80/10142214242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2260    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4129    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    6.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (403)
3913

>  <Formula> (403)
C8H8O3

>  <MolWeight> (403)
152.14732

>  <Cat> (403)
S5519

>  <Name> (403)
4-Methylsalicylic acid

>  <Synonyms> (403)
m-Cresotic acid,  2-Hydroxy-4-methylbenzoic acid, m-Cresotinic acid, 2-Hydroxy-p-toluic acid

>  <Target> (403)
Others

>  <Form> (403)
free base

>  <CAS> (403)
50-85-1

>  <URL> (403)
http://selleckchem.com/products/4-methylsalicylic-acid.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/10142214242D

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    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (404)
3926

>  <Formula> (404)
C5H10O5

>  <MolWeight> (404)
150.1299

>  <Cat> (404)
S5544

>  <Name> (404)
D-Ribose

>  <Synonyms> (404)
N/A

>  <Target> (404)
Others

>  <Form> (404)
free base

>  <CAS> (404)
 50-69-1

>  <URL> (404)
http://selleckchem.com/products/d-ribose.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/10142214242D

  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
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (405)
3927

>  <Formula> (405)
C3H7NO3

>  <MolWeight> (405)
105.09258

>  <Cat> (405)
S5545

>  <Name> (405)
DL-Serine

>  <Synonyms> (405)
N/A

>  <Target> (405)
PKM

>  <CAS> (405)
302-84-1

>  <URL> (405)
http://selleckchem.com/products/dl-serine.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (406)
3933

>  <Formula> (406)
C49H76O20

>  <MolWeight> (406)
985.11574

>  <Cat> (406)
S5554

>  <Name> (406)
Lanatoside C

>  <Synonyms> (406)
N/A

>  <Target> (406)
ATPase

>  <Form> (406)
free base

>  <CAS> (406)
17575-22-3

>  <URL> (406)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/10142214242D

 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
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M  END
>  <Mol_ID> (407)
3939

>  <Formula> (407)
C24H35ClO9

>  <MolWeight> (407)
502.9823

>  <Cat> (407)
S5566

>  <Name> (407)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (407)
N/A

>  <Target> (407)
SGLT

>  <Form> (407)
monohydrate

>  <CAS> (407)
960404-48-2

>  <URL> (407)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$

csChFnd80/10142214242D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (408)
3949

>  <Formula> (408)
R

>  <Cat> (408)
S5580

>  <Name> (408)
Arabic gum

>  <Synonyms> (408)
N/A

>  <Target> (408)
Others

>  <CAS> (408)
2593228

>  <URL> (408)
http://selleckchem.com/products/arabic-gum.html

$$$$
S5102 Stachyose.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (409)
3982

>  <Formula> (409)
C24H50O25

>  <MolWeight> (409)
738.6388

>  <Cat> (409)
S5102

>  <Name> (409)
Stachyose

>  <Synonyms> (409)
N/A

>  <Target> (409)
others

>  <Form> (409)
free base

>  <CAS> (409)
10094-58-3

>  <URL> (409)
http://selleckchem.com/products/.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (410)
3997

>  <Formula> (410)
C22H28F2O5

>  <MolWeight> (410)
410.4515264

>  <Cat> (410)
S5360

>  <Name> (410)
Diflorasone

>  <Synonyms> (410)
N/A

>  <Target> (410)
Glucocorticoid receptor

>  <Form> (410)
free base

>  <CAS> (410)
2557-49-5

>  <URL> (410)
http://selleckchem.com/products/.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (411)
4007

>  <Formula> (411)
C22H25ClO7

>  <MolWeight> (411)
436.8827

>  <Cat> (411)
S5413

>  <Name> (411)
Ertugliflozin

>  <Synonyms> (411)
PF-04971729?

>  <Target> (411)
SGLT2

>  <Form> (411)
free base

>  <CAS> (411)
1210344-57-2

>  <URL> (411)
http://selleckchem.com/products/.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/10142214242D

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   10.7211    7.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0736    7.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0667    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4330    9.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    1.3784    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 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3 23  1  6  0  0  0
  3 24  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (412)
4024

>  <Formula> (412)
C23H32O6

>  <MolWeight> (412)
404.49658

>  <Cat> (412)
S5501

>  <Name> (412)
Hydrocortisone acetate

>  <Synonyms> (412)
Hydrocortisone 21-acetate

>  <Target> (412)
Glucocorticoid receptor

>  <Form> (412)
free base

>  <CAS> (412)
18325

>  <URL> (412)
http://selleckchem.com/products/.html

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/10142214242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (413)
4083

>  <Formula> (413)
C15H10O4

>  <MolWeight> (413)
254.2375

>  <Cat> (413)
S9378

>  <Name> (413)
4',5-Dihydroxyflavone

>  <Form> (413)
free base

>  <CAS> (413)
6665-67-4

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/10142214242D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    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 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (414)
4084

>  <Formula> (414)
C15H24N2O2

>  <MolWeight> (414)
264.36326

>  <Cat> (414)
S9384

>  <Name> (414)
Sophocarpine Monohydrate

>  <Form> (414)
free base

>  <CAS> (414)
 145572-44-7

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/10142214242D

 67 72  0  0  0  0  0  0  0  0999 V2000
    9.6994    9.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    9.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   14.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   16.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   14.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   11.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    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
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   13.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.3998    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
  5  7  1  1  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
  1 16  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
  2 28  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 39  2  0  0  0  0
 32 40  1  0  0  0  0
 37 41  1  0  0  0  0
 36 42  1  0  0  0  0
 35 43  1  0  0  0  0
  3 40  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 45 50  2  0  0  0  0
 44 51  2  0  0  0  0
 44 52  1  0  0  0  0
 49 53  1  0  0  0  0
 48 54  1  0  0  0  0
 47 55  1  0  0  0  0
  4 52  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 57 62  2  0  0  0  0
 56 63  2  0  0  0  0
 56 64  1  0  0  0  0
 61 65  1  0  0  0  0
 60 66  1  0  0  0  0
 59 67  1  0  0  0  0
  7 64  1  0  0  0  0
M  END
>  <Mol_ID> (415)
4092

>  <Formula> (415)
C41H32O26

>  <MolWeight> (415)
940.67718

>  <Cat> (415)
S9399

>  <Name> (415)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (415)
free base

>  <CAS> (415)
14937-32-7

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/10142214242D

 53 56  0  0  0  0  0  0  0  0999 V2000
   15.7623    6.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0516    7.6713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5491    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5491    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3671    6.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3359    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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500-64-1

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52613-28-2

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107912-97-0

$$$$
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M  END
>  <Mol_ID> (420)
4132

>  <Formula> (420)
C28H34O9

>  <MolWeight> (420)
514.56416

>  <Cat> (420)
S9443

>  <Name> (420)
Schisantherin B

>  <Form> (420)
free base

>  <CAS> (420)
58546-55-7

$$$$
S9447 1F-Fructofuranosylnystose.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (421)
4135

>  <Formula> (421)
C30H52O26

>  <MolWeight> (421)
828.71828

>  <Cat> (421)
S9447

>  <Name> (421)
1F-Fructofuranosylnystose

>  <Form> (421)
free base

>  <CAS> (421)
59432-60-9

$$$$

csChFnd80/10142214242D

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M  END
>  <Mol_ID> (422)
4167

>  <Formula> (422)
C48H52F2O11S2

>  <MolWeight> (422)
907.0466864

>  <Cat> (422)
S5901

>  <Name> (422)
Canagliflozin hemihydrate

>  <Synonyms> (422)
N/A

>  <Target> (422)
SGLT

>  <Form> (422)
hemihydrate

>  <CAS> (422)
928672-86-0

>  <URL> (422)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/10142214242D

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M  END
>  <Mol_ID> (423)
4199

>  <Formula> (423)
C17H16N4O2S2

>  <MolWeight> (423)
372.46454

>  <Cat> (423)
S7302

>  <Name> (423)
TEPP-46 (ML265, CID-44246499, NCGC00186528)

>  <Synonyms> (423)
N/A

>  <Target> (423)
PKM

>  <Form> (423)
Free Base

>  <CAS> (423)
1221186-53-3

>  <URL> (423)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/10142214242D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (424)
4202

>  <Formula> (424)
C17H12F3NO4S

>  <MolWeight> (424)
383.3416896

>  <Cat> (424)
S8352

>  <Name> (424)
PT2385

>  <Synonyms> (424)
N/A

>  <Target> (424)
HIF

>  <Form> (424)
Free Base

>  <CAS> (424)
1672665-49-4

>  <URL> (424)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/10142214242D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (425)
4206

>  <Formula> (425)
C23H14ClF3N6O

>  <MolWeight> (425)
482.8450696

>  <Cat> (425)
S8560

>  <Name> (425)
Seletalisib (UCB-5857)

>  <Synonyms> (425)
N/A

>  <Target> (425)
PI3K

>  <Form> (425)
Free Base

>  <CAS> (425)
1362850-20-1

>  <URL> (425)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/10142214242D

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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
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M  END
>  <Mol_ID> (426)
4210

>  <Formula> (426)
C24H18ClN3O3

>  <MolWeight> (426)
431.87102

>  <Cat> (426)
S8654

>  <Name> (426)
ex229 (compound 991)

>  <Synonyms> (426)
N/A

>  <Target> (426)
AMPK

>  <Form> (426)
Free Base

>  <CAS> (426)
1219739-36-2

>  <URL> (426)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/10142214242D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 19  7  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 14 25  1  0  0  0  0
 12 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (427)
4220

>  <Formula> (427)
C17H20F3N7O2

>  <MolWeight> (427)
411.3816096

>  <Cat> (427)
S8738

>  <Name> (427)
Bimiralisib (PQR309)

>  <Synonyms> (427)
N/A

>  <Target> (427)
PI3K

>  <Form> (427)
Free Base

>  <CAS> (427)
1225037-39-7

>  <URL> (427)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/10142214242D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (428)
4226

>  <Formula> (428)
C21H25F3N6O2

>  <MolWeight> (428)
450.4574096

>  <Cat> (428)
S8752

>  <Name> (428)
leniolisib(CDZ 173)

>  <Synonyms> (428)
N/A

>  <Target> (428)
PI3K

>  <Form> (428)
Free Base

>  <CAS> (428)
1354690-24-6

>  <URL> (428)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/10142214242D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 26  7  1  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> (429)
4233

>  <Formula> (429)
C26H23FN8O

>  <MolWeight> (429)
482.5122232

>  <Cat> (429)
S8764

>  <Name> (429)
IITZ-01

>  <Synonyms> (429)
N/A

>  <Target> (429)
Autophagy

>  <Form> (429)
Free Base

>  <CAS> (429)
1807988-47-1

>  <URL> (429)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/10142214242D

 27 31  0  0  0  0  0  0  0  0999 V2000
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 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  8  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  8  1  0  0  0  0
 25 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (430)
4235

>  <Formula> (430)
C23H32N2O2

>  <MolWeight> (430)
368.51238

>  <Cat> (430)
S8771

>  <Name> (430)
IDF-11774

>  <Synonyms> (430)
N/A

>  <Target> (430)
HIF

>  <Form> (430)
Free Base

>  <CAS> (430)
1429054-28-3

>  <URL> (430)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9002 L-Fucose.cdx
csChFnd80/10142214242D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6377    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0997    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  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
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (431)
4236

>  <Formula> (431)
C6H12O5

>  <MolWeight> (431)
164.15648

>  <Cat> (431)
S9002

>  <Name> (431)
L-Fucose

>  <Form> (431)
free base

>  <CAS> (431)
2438-80-4

$$$$
S9059 4'-O-Glucosylvitexin.cdx
csChFnd80/10142214242D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 O   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
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
 16  3  1  6  0  0  0
 17  4  1  1  0  0  0
 19  5  1  6  0  0  0
 27  6  1  1  0  0  0
  6 36  1  0  0  0  0
 22  7  1  1  0  0  0
 23  8  1  6  0  0  0
 24  9  1  6  0  0  0
 10 28  1  0  0  0  0
 10 34  1  0  0  0  0
 11 26  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 33  1  0  0  0  0
 15 35  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  1  0  0  0
 19 20  1  0  0  0  0
 20 26  1  1  0  0  0
 21 28  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  1  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  2  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
 35 37  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 38 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (432)
4264

>  <Formula> (432)
C27H30O15

>  <MolWeight> (432)
594.5181

>  <Cat> (432)
S9059

>  <Name> (432)
4'-O-Glucosylvitexin

>  <Form> (432)
free base

>  <CAS> (432)
38950-94-6

$$$$
S9060 Nystose.cdx
csChFnd80/10142214242D

 45 48  0  0  0  0  0  0  0  0999 V2000
    5.2039    3.5055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2039    4.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    3.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    2.1703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9804    5.6116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1718    4.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    2.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2929    1.3972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7802    1.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    7.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    4.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5632    5.0969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8533    1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    7.8701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3113    5.5837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6582    3.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714    3.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704    5.5304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4674    0.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5464    9.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    4.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3204    7.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8885    3.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7277    4.3647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2938    6.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    9.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0531    8.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3226    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277    4.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578    8.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7134    8.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326    0.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7630   10.2481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6110   10.9397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1705   10.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    7.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0497   10.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850   12.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1708    9.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  2  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
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  8 14  1  1  0  0  0
  8  9  1  0  0  0  0
  9 15  1  6  0  0  0
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 28 34  1  6  0  0  0
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 33 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
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 39 43  1  1  0  0  0
 39 40  1  0  0  0  0
 40 44  1  6  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (433)
4265

>  <Formula> (433)
C24H42O21

>  <MolWeight> (433)
666.57768

>  <Cat> (433)
S9060

>  <Name> (433)
Nystose

>  <Form> (433)
free base

>  <CAS> (433)
13133-07-8

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/10142214242D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.6407   11.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   11.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    9.6780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    8.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0019    9.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5414    6.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1246    5.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    8.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (434)
4266

>  <Formula> (434)
C27H32O16

>  <MolWeight> (434)
612.53338

>  <Cat> (434)
S9061

>  <Name> (434)
Hydroxy safflor yellow A

>  <Form> (434)
free base

>  <CAS> (434)
78281-02-4

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/10142214242D

 10  9  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
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  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (435)
4267

>  <Formula> (435)
C6H13NO3

>  <MolWeight> (435)
147.17232

>  <Cat> (435)
S9062

>  <Name> (435)
4-Hydroxyisoleucine

>  <Form> (435)
free base

>  <CAS> (435)
781658-23-9

$$$$
S9082 Manninotriose.cdx
csChFnd80/10142214242D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.1999    8.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    3.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   10.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    6.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   10.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3785    1.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   13.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5105   12.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9176   14.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5176   14.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  2  1  6  0  0  0
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 21  4  1  1  0  0  0
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 18  5  1  6  0  0  0
 19  6  1  6  0  0  0
 20  7  1  1  0  0  0
 22  8  1  6  0  0  0
 24  9  1  1  0  0  0
 25 10  1  1  0  0  0
 11 28  1  0  0  0  0
 30 12  1  1  0  0  0
 31 13  1  6  0  0  0
 32 14  1  6  0  0  0
 33 15  1  6  0  0  0
 16 34  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 19  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (436)
4286

>  <Formula> (436)
C18H32O16

>  <MolWeight> (436)
504.43708

>  <Cat> (436)
S9082

>  <Name> (436)
Manninotriose

>  <Form> (436)
free base

>  <CAS> (436)
13382-86-0

$$$$
S9109 1-Kestose.cdx
csChFnd80/10142214242D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.3005    4.6481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0889    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    3.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    4.2137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8700    5.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    4.6477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3043    2.3694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6350    2.8066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7661    5.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2614    6.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    5.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7695    1.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    4.6258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2322    5.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2592    7.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170   10.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5804   11.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 16 21  1  1  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  6  0  0  0
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 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
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 28 32  1  6  0  0  0
 31 33  1  0  0  0  0
 18 10  1  1  0  0  0
 13 34  1  0  0  0  0
M  END
>  <Mol_ID> (437)
4310

>  <Formula> (437)
C18H32O16

>  <MolWeight> (437)
504.43708

>  <Cat> (437)
S9109

>  <Name> (437)
1-Kestose

>  <Form> (437)
free base

>  <CAS> (437)
470-69-9

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/10142214242D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6120    6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0367    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1873    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9362    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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 11 14  1  0  0  0  0
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 14 16  2  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (438)
4312

>  <Formula> (438)
C16H12O7

>  <MolWeight> (438)
316.26228

>  <Cat> (438)
S9111

>  <Name> (438)
Isorhamnetin

>  <Form> (438)
free base

>  <CAS> (438)
480-19-3

$$$$
S9112 Kaempferitrin.cdx
csChFnd80/10142214242D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9085    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3161    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (439)
4313

>  <Formula> (439)
C27H30O14

>  <MolWeight> (439)
578.5187

>  <Cat> (439)
S9112

>  <Name> (439)
Kaempferitrin

>  <Form> (439)
free base

>  <CAS> (439)
482-38-2

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (440)
4315

>  <Formula> (440)
C44H70O16

>  <MolWeight> (440)
855.017

>  <Cat> (440)
S9114

>  <Name> (440)
Polyphyllin I

>  <Form> (440)
free base

>  <CAS> (440)
50773-41-6

$$$$
S9172 Phellodendrine.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (441)
4359

>  <Formula> (441)
C20H24NO4+

>  <MolWeight> (441)
342.40886

>  <Cat> (441)
S9172

>  <Name> (441)
Phellodendrine

>  <Form> (441)
free base

>  <CAS> (441)
6873-13-8

$$$$
S9189 Oroxin A.cdx
csChFnd80/10142214242D

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>  <MolWeight> (442)
432.3775

>  <Cat> (442)
S9189

>  <Name> (442)
Oroxin A

>  <Form> (442)
free base

>  <CAS> (442)
57396-78-8

$$$$
S9190 Oroxin B.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (443)
4374

>  <Formula> (443)
C27H30O15

>  <MolWeight> (443)
594.5181

>  <Cat> (443)
S9190

>  <Name> (443)
Oroxin B

>  <Form> (443)
free base

>  <CAS> (443)
114482-86-9

$$$$
S9192 Vitexin.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (444)
4375

>  <Formula> (444)
C21H20O10

>  <MolWeight> (444)
432.3775

>  <Cat> (444)
S9192

>  <Name> (444)
Vitexin

>  <Form> (444)
free base

>  <CAS> (444)
3681-93-4

$$$$
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csChFnd80/10142214242D

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free base

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34612-38-9

$$$$
S9196 Calceolarioside B.cdx
csChFnd80/10142214242D

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C23H26O11

>  <MolWeight> (446)
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>  <Cat> (446)
S9196

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Calceolarioside B

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free base

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105471-98-5

$$$$

csChFnd80/10142214242D

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>  <MolWeight> (447)
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>  <Cat> (447)
S2009

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Indirubin-3'-monoxime

>  <Synonyms> (447)
Indirubin-3'-oxime

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CDK

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Free Base

>  <CAS> (447)
160807-49-8

>  <URL> (447)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$
S9243 Protosappanin B.cdx
csChFnd80/10142214242D

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4411

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>  <MolWeight> (448)
304.29464

>  <Cat> (448)
S9243

>  <Name> (448)
Protosappanin B

>  <CAS> (448)
102036-29-3

$$$$
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csChFnd80/10142214242D

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>  <Cat> (449)
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Tiliroside

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free base

>  <CAS> (449)
20316-62-5

$$$$
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csChFnd80/10142214242D

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>  <Mol_ID> (450)
4430

>  <Formula> (450)
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>  <MolWeight> (450)
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>  <Cat> (450)
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>  <Name> (450)
Dracohodin perochlorate

>  <Form> (450)
free base

>  <CAS> (450)
125536-25-6

$$$$
S9272 Koumine.cdx
csChFnd80/10142214242D

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M  END
>  <Mol_ID> (451)
4431

>  <Formula> (451)
C20H22N2O

>  <MolWeight> (451)
306.40148

>  <Cat> (451)
S9272

>  <Name> (451)
Koumine

>  <Form> (451)
free base

>  <CAS> (451)
1358-76-5

$$$$
S9285 Fargesin.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (452)
4443

>  <Formula> (452)
C21H22O6

>  <MolWeight> (452)
370.39578

>  <Cat> (452)
S9285

>  <Name> (452)
Fargesin

>  <Form> (452)
free base

>  <CAS> (452)
31008-19-2

$$$$
S9309 Micheliolide.cdx
csChFnd80/10142214242D

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>  <Mol_ID> (453)
4460

>  <Formula> (453)
C15H20O3

>  <MolWeight> (453)
248.3175

>  <Cat> (453)
S9309

>  <Name> (453)
Micheliolide

>  <Form> (453)
free base

>  <CAS> (453)
68370-47-8

$$$$
S9041 Corosolic acid.cdx
csChFnd80/10142214242D

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 12 15  1  0  0  0  0
 12 26  1  1  0  0  0
 22 13  2  0  0  0  0
 28 13  1  0  0  0  0
 23 14  1  0  0  0  0
 14 33  1  1  0  0  0
 15 30  1  6  0  0  0
 16 19  1  0  0  0  0
 20 17  1  0  0  0  0
 21 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 34  1  6  0  0  0
M  END
>  <Mol_ID> (454)
4556

>  <Formula> (454)
C30H48O4

>  <MolWeight> (454)
472.69972

>  <Cat> (454)
S9041

>  <Name> (454)
Corosolic acid

>  <Form> (454)
free base

>  <CAS> (454)
4547-24-4

$$$$
S9349 D-(+)-Raffinose pentahydrate.cdx
csChFnd80/10142214242D

 39 36  0  0  0  0  0  0  0  0999 V2000
   10.8472    5.6540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8604    4.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129    6.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616    5.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4549    5.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575    3.5443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7196    7.7227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7410    6.8376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8731    4.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    6.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8386    9.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1068    7.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    3.5359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4646    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8848    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1061    9.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    2.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0021    3.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    8.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  6  0  0  0
  7  8  1  0  0  0  0
  8 14  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 28 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (455)
4595

>  <Formula> (455)
C18H42O21

>  <MolWeight> (455)
594.51348

>  <Cat> (455)
S9349

>  <Name> (455)
D-(+)-Raffinose pentahydrate

>  <Form> (455)
free base

>  <CAS> (455)
17629-30-0

$$$$
S5717 Acetohexamide.cdx
csChFnd80/10142214242D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    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
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (456)
4639

>  <Formula> (456)
C15H20N2O4S

>  <MolWeight> (456)
324.3953

>  <Cat> (456)
S5717

>  <Name> (456)
Acetohexamide

>  <Synonyms> (456)
N/A

>  <Target> (456)
Others

>  <Form> (456)
free base

>  <CAS> (456)
968-81-0

>  <URL> (456)
http://selleckchem.com/products/acetohexamide.html

$$$$

csChFnd80/10142214242D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4858    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8521    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6337    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
  3 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (457)
4681

>  <Formula> (457)
C6H12O6

>  <MolWeight> (457)
180.15588

>  <Cat> (457)
S5176

>  <Name> (457)
Fructose

>  <Synonyms> (457)
Fruit sugar, levulose, D-fructofuranose, D-fructose, D-arabino-hexulose

>  <Target> (457)
Others

>  <Form> (457)
Free Base

>  <CAS> (457)
57-48-7

>  <URL> (457)
http://www.selleckchem.com/products/fructose.html

$$$$

csChFnd80/10142214242D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    5.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    7.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    3.7431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7221    1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 14  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
 15 18  1  0  0  0  0
 13 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 13  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (458)
4685

>  <Formula> (458)
C18H21ClN2O4S

>  <MolWeight> (458)
396.88834

>  <Cat> (458)
S5182

>  <Name> (458)
GSK4112

>  <Synonyms> (458)
N/A

>  <Target> (458)
Others

>  <Form> (458)
Free Base

>  <CAS> (458)
1216744-19-2

>  <URL> (458)
http://www.selleckchem.com/products/gsk4112.html

$$$$

csChFnd80/10142214242D

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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> (459)
4690

>  <Formula> (459)
C3H7NO2

>  <MolWeight> (459)
89.09318

>  <Cat> (459)
S5526

>  <Name> (459)
¦Â-Alanine

>  <Synonyms> (459)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (459)
Others

>  <Form> (459)
Free Base

>  <CAS> (459)
107-95-9

>  <URL> (459)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/10142214242D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0787    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8783    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2883    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    3.6641    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    4.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6176    4.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3017    5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (460)
4709

>  <Formula> (460)
C22H29FO4

>  <MolWeight> (460)
376.4616632

>  <Cat> (460)
S5685

>  <Name> (460)
Desoximetasone

>  <Synonyms> (460)
Desoxymethasone, Desoximetasonum

>  <Target> (460)
Glucocorticoid Recep

>  <Form> (460)
Free Base

>  <CAS> (460)
382-67-2

>  <URL> (460)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/10142214242D

 44 42  0  0  0  0  0  0  0  0999 V2000
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   13.3368    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
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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
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    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
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  6  9  1  0  0  0  0
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  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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 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (461)
4737

>  <Formula> (461)
C26H52N6O11S

>  <MolWeight> (461)
656.78968

>  <Cat> (461)
S5742

>  <Name> (461)
Deferoxamine mesylate

>  <Synonyms> (461)
desferrioxamine B

>  <Target> (461)
Others

>  <Form> (461)
mesylate

>  <CAS> (461)
138-14-7

>  <URL> (461)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/10142214242D

 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
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    6.0437    4.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2920    5.5932    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> (462)
4742

>  <Formula> (462)
C21H24O9

>  <MolWeight> (462)
420.40986

>  <Cat> (462)
S5748

>  <Name> (462)
4¡ä-Deoxyphlorizin

>  <Synonyms> (462)
N/A

>  <Target> (462)
Others

>  <Form> (462)
Free Base

>  <CAS> (462)
4319-68-0

>  <URL> (462)
http://www.selleckchem.com/products/4-deoxyphlorizin.html

$$$$

csChFnd80/10142214242D

 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
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    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  7  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <Mol_ID> (463)
4757

>  <Formula> (463)
C6H12O6

>  <MolWeight> (463)
180.15588

>  <Cat> (463)
S5763

>  <Name> (463)
D-Mannose

>  <Synonyms> (463)
N/A

>  <Target> (463)
Others

>  <Form> (463)
Free Base

>  <CAS> (463)
3458-28-4

>  <URL> (463)
http://www.selleckchem.com/products/d-mannose.html

$$$$

csChFnd80/10142214242D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    6.0437    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  8  2  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
  9 11  1  0  0  0  0
 15 10  1  0  0  0  0
 11 13  2  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (464)
4770

>  <Formula> (464)
C14H22N2O3

>  <MolWeight> (464)
266.33608

>  <Cat> (464)
S5779

>  <Name> (464)
Trimetazidine

>  <Synonyms> (464)
N/A

>  <Target> (464)
Others

>  <Form> (464)
Free Base

>  <CAS> (464)
5011-34-7

>  <URL> (464)
http://www.selleckchem.com/products/trimetazidine.html

$$$$

csChFnd80/10142214242D

 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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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (465)
4782

>  <Formula> (465)
C15H11Cl2NO3

>  <MolWeight> (465)
324.15874

>  <Cat> (465)
S5800

>  <Name> (465)
Alda 1

>  <Synonyms> (465)
N/A

>  <Target> (465)
Dehydrogenase

>  <Form> (465)
Free Base

>  <CAS> (465)
349438-38-6

>  <URL> (465)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/10142214242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4321    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6482    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    3.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    3.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 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
M  END
>  <Mol_ID> (466)
4785

>  <Formula> (466)
C14H9NO4

>  <MolWeight> (466)
255.22556

>  <Cat> (466)
S5803

>  <Name> (466)
Alrestatin

>  <Synonyms> (466)
N/A

>  <Target> (466)
Others

>  <Form> (466)
Free Base

>  <CAS> (466)
51411-04-2

>  <URL> (466)
http://www.selleckchem.com/products/alrestatin.html

$$$$

csChFnd80/10142214242D

 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
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    3.3105    5.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2102    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
  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
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 17 19  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (467)
4794

>  <Formula> (467)
C12H17N3O3S

>  <MolWeight> (467)
283.34668

>  <Cat> (467)
S5814

>  <Name> (467)
cariporide

>  <Synonyms> (467)
N/A

>  <Target> (467)
Sodium Channel

>  <Form> (467)
Free Base

>  <CAS> (467)
159138-80-4

>  <URL> (467)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/10142214242D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    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
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   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
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 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
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  3 24  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (468)
4798

>  <Formula> (468)
C21H16FN7O

>  <MolWeight> (468)
401.3964432

>  <Cat> (468)
S5818

>  <Name> (468)
acalisib (GS-9820)

>  <Synonyms> (468)
CAL-120

>  <Target> (468)
PI3K

>  <Form> (468)
Free Base

>  <CAS> (468)
870281-34-8

>  <URL> (468)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/10142214242D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    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
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
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  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (469)
4809

>  <Formula> (469)
C5H10O5

>  <MolWeight> (469)
150.1299

>  <Cat> (469)
S5830

>  <Name> (469)
L-Xylose

>  <Synonyms> (469)
N/A

>  <Target> (469)
Others

>  <Form> (469)
Free Base

>  <CAS> (469)
609-06-3

>  <URL> (469)
http://www.selleckchem.com/products/l-xylose.html

$$$$

csChFnd80/10142214242D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 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> (470)
4820

>  <Formula> (470)
C27H19ClN2O3

>  <MolWeight> (470)
454.90436

>  <Cat> (470)
S8803

>  <Name> (470)
MK-3903

>  <Synonyms> (470)
N/A

>  <Target> (470)
AMPK

>  <Form> (470)
Free Base

>  <CAS> (470)
1219737-12-8

>  <URL> (470)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/10142214242D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  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
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (471)
4900

>  <Formula> (471)
C6H12O6

>  <MolWeight> (471)
180.15588

>  <Cat> (471)
S6180

>  <Name> (471)
L-Gulose

>  <Synonyms> (471)
N/A

>  <Target> (471)
Others

>  <Form> (471)
free base

>  <CAS> (471)
6027-89-0

>  <URL> (471)
http://www.selleck.cn/products/l-gulose.html

$$$$

csChFnd80/10142214242D

 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> (472)
4925

>  <Formula> (472)
C10H10O2

>  <MolWeight> (472)
162.1852

>  <Cat> (472)
S6221

>  <Name> (472)
Methyl cinnamate

>  <Synonyms> (472)
N/A

>  <Target> (472)
Others

>  <Form> (472)
free base

>  <CAS> (472)
103-26-4

>  <URL> (472)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/10142214242D

  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> (473)
4934

>  <Formula> (473)
C3H5NaO3

>  <MolWeight> (473)
112.05977

>  <Cat> (473)
S6010

>  <Name> (473)
Sodium L-lactate

>  <Synonyms> (473)
N/A

>  <Target> (473)
Others

>  <Form> (473)
free base

>  <CAS> (473)
867-56-1

>  <URL> (473)
http://www.selleck.cn/products/sodium-l-lactate.html

$$$$

csChFnd80/10142214242D

 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> (474)
4945

>  <Formula> (474)
C6H12O6

>  <MolWeight> (474)
180.15588

>  <Cat> (474)
S6028

>  <Name> (474)
¦Á-D-Glucose anhydrous

>  <Synonyms> (474)
N/A

>  <Target> (474)
Others

>  <Form> (474)
free base

>  <CAS> (474)
492-62-6

>  <URL> (474)
http://www.selleck.cn/products/a-d-glucose-anhydrous.html

$$$$

csChFnd80/10142214242D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4381    1.4046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2157    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    3.5048    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  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (475)
4995

>  <Formula> (475)
C5H10O3

>  <MolWeight> (475)
118.1311

>  <Cat> (475)
S6098

>  <Name> (475)
2-Hydroxy-3-methylbutanoic acid

>  <Synonyms> (475)
3-Methyl-2-hydroxybutyric acid, 2-Hydroxyisopentanoic acid, 2-Hydroxyisovaleric acid, alpha-Hydroxyis

>  <Target> (475)
Others

>  <Form> (475)
free base

>  <CAS> (475)
4026-18-0

>  <URL> (475)
http://www.selleck.cn/products/2-hydroxy-3-methylbutanoic-acid.html

$$$$

csChFnd80/10142214242D

  9  8  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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (476)
5003

>  <Formula> (476)
C4H4O5

>  <MolWeight> (476)
132.07156

>  <Cat> (476)
S6112

>  <Name> (476)
Oxalacetic acid

>  <Synonyms> (476)
Oxaloacetic acid, 2-Oxosuccinic acid, Ketosuccinic acid

>  <Target> (476)
Others

>  <Form> (476)
free base

>  <CAS> (476)
328-42-7

>  <URL> (476)
http://www.selleck.cn/products/oxalacetic-acid.html

$$$$

csChFnd80/10142214242D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.6090    2.4448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3072    3.6541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135    2.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    1.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6838    3.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    3.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7159    1.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864    2.4372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3039    6.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    4.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    3.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3991    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8060    2.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    6.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4283    4.8378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4049    2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    3.6567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1049    6.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2080    7.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.8691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9099    3.6567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4041    7.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105    7.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    6.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111    4.8712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6175    2.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897    6.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8401    6.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0015    4.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
 10  5  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
  8 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 31 27  1  6  0  0  0
 28 32  1  0  0  0  0
 29 33  1  6  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (477)
5008

>  <Formula> (477)
C18H32O16

>  <MolWeight> (477)
504.43708

>  <Cat> (477)
S6121

>  <Name> (477)
Maltotriose

>  <Synonyms> (477)
N/A

>  <Target> (477)
Others

>  <Form> (477)
free base

>  <CAS> (477)
1109-28-0

>  <URL> (477)
http://www.selleck.cn/products/maltotriose.html

$$$$

csChFnd80/10142214242D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8487    6.3055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    5.6055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    4.2021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8510    3.5008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.2003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    5.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    8.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    7.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    9.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    8.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    8.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    3.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886    4.2028    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
  5  7  1  6  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  2 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  3 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
  4 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
  7 27  1  0  0  0  0
M  END
>  <Mol_ID> (478)
5036

>  <Formula> (478)
C16H22O11

>  <MolWeight> (478)
390.33928

>  <Cat> (478)
S6241

>  <Name> (478)
¦Â-D-Glucose pentaacetate

>  <Synonyms> (478)
N/A

>  <Target> (478)
Others

>  <Form> (478)
free base

>  <CAS> (478)
604-69-3

>  <URL> (478)
http://www.selleck.cn/products/d-glucose-pentaacetate.html

$$$$

csChFnd80/10142214242D

  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> (479)
5037

>  <Formula> (479)
C5H8O3

>  <MolWeight> (479)
116.11522

>  <Cat> (479)
S6243

>  <Name> (479)
Ethyl pyruvate

>  <Synonyms> (479)
CTI-01

>  <Target> (479)
Immunology & Inflamm

>  <Form> (479)
free base

>  <CAS> (479)
617-35-6

>  <URL> (479)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/10142214242D

 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> (480)
5045

>  <Formula> (480)
C9H10O2

>  <MolWeight> (480)
150.1745

>  <Cat> (480)
S6254

>  <Name> (480)
Hydrocinnamic acid

>  <Synonyms> (480)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (480)
Others

>  <Form> (480)
free base

>  <CAS> (480)
501-52-0

>  <URL> (480)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/10142214242D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    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  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  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
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 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
    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 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (481)
5047

>  <Formula> (481)
C8H15NO6

>  <MolWeight> (481)
221.2078

>  <Cat> (481)
S6257

>  <Name> (481)
N-Acetylglucosamine

>  <Synonyms> (481)
GlcNAc

>  <Target> (481)
Others

>  <Form> (481)
free base

>  <CAS> (481)
7512-17-6

>  <URL> (481)
http://www.selleck.cn/products/n-acetylglucosamine.html

$$$$

csChFnd80/10142214242D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  2  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
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  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
    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 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
    7.2746    1.4000    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  1  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (482)
5109

>  <Formula> (482)
C5H10O5

>  <MolWeight> (482)
150.1299

>  <Cat> (482)
S6346

>  <Name> (482)
L-(+)-Arabinose

>  <Synonyms> (482)
N/A

>  <Target> (482)
Others

>  <Form> (482)
free base

>  <CAS> (482)
5328-37-0

>  <URL> (482)
http://www.selleck.cn/products/l-arabinose.html

$$$$

csChFnd80/10142214242D

 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
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    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> (483)
5111

>  <Formula> (483)
C21H27N7Na2O14P2

>  <MolWeight> (483)
709.404642

>  <Cat> (483)
S6349

>  <Name> (483)
NADH, disodium salt hydrate

>  <Synonyms> (483)
N/A

>  <Target> (483)
Others

>  <Form> (483)
hydrate

>  <CAS> (483)
606-68-8

>  <URL> (483)
http://www.selleck.cn/products/nadh-disodium-salt-hydrate.html

$$$$

csChFnd80/10142214242D

 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
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5121

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S8762

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>  <Synonyms> (484)
N/A

>  <Target> (484)
Epigenetic Reader Do

>  <Form> (484)
free base

>  <CAS> (484)
1950634-92-0

>  <URL> (484)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/10142214242D

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>  <Formula> (485)
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>  <Cat> (485)
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>  <Name> (485)
UPGL00004

>  <Synonyms> (485)
N/A

>  <Target> (485)
Glutaminase

>  <Form> (485)
free base

>  <CAS> (485)
1890169-95-5

>  <URL> (485)
http://www.selleck.cn/products/upgl00004.html

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csChFnd80/10142214242D

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5126

>  <Formula> (486)
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>  <MolWeight> (486)
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>  <Cat> (486)
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>  <Synonyms> (486)
N/A

>  <Target> (486)
Autophagy

>  <Form> (486)
free base

>  <CAS> (486)
1462249-75-7

>  <URL> (486)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/10142214242D

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5159

>  <Formula> (487)
C5H9NO4

>  <MolWeight> (487)
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>  <Cat> (487)
S6266

>  <Name> (487)
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>  <Synonyms> (487)
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>  <Target> (487)
GluR

>  <Form> (487)
free base

>  <CAS> (487)
56-86-0

>  <URL> (487)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

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    3.6927    3.3124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   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> (488)
5162

>  <Formula> (488)
C6H11Na3O12P2

>  <MolWeight> (488)
406.061172

>  <Cat> (488)
S6290

>  <Name> (488)
D-Fructose-1,6-diphosphate trisodium salt octahydrate

>  <Synonyms> (488)
FBP trisodium salt octahydrate

>  <Target> (488)
Others

>  <Form> (488)
trisodium salt octahydrate

>  <CAS> (488)
38099-82-0

>  <URL> (488)
http://www.selleck.cn/products/d-fructose-1-6-diphosphate-trisodium-salt-octahydrate.html

$$$$

csChFnd80/10142214242D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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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  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> (489)
5197

>  <Formula> (489)
C24H29N3O2

>  <MolWeight> (489)
391.50596

>  <Cat> (489)
S2799

>  <Name> (489)
Daporinad (FK866, APO866)

>  <Synonyms> (489)
N/A

>  <Target> (489)
Transferase

>  <Form> (489)
Free Base

>  <CAS> (489)
658084-64-1

>  <URL> (489)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/10142214242D

 13 12  0  0  0  0  0  0  0  0999 V2000
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    3.6373    0.0000    0.0000 O   0  0  0  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
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    8.4870    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  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
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  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
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  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (490)
5228

>  <Formula> (490)
C6H13NO5

>  <MolWeight> (490)
179.17112

>  <Cat> (490)
S6400

>  <Name> (490)
Glucosamine

>  <Synonyms> (490)
2-amino-2-deoxy-D-glucose

>  <Target> (490)
Others

>  <Form> (490)
Free Base

>  <CAS> (490)
3416-24-8

>  <URL> (490)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/10142214242D

 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
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    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7  2  1  0  0  0  0
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  6  3  1  0  0  0  0
 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
  9  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 23 10  2  0  0  0  0
 11 25  1  0  0  0  0
 11 24  1  0  0  0  0
 18 12  1  0  0  0  0
 16 13  1  0  0  0  0
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 28 14  2  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 26 16  1  0  0  0  0
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 29 19  1  0  0  0  0
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 31 28  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (491)
5240

>  <Formula> (491)
C23H26N6O2

>  <MolWeight> (491)
418.49154

>  <Cat> (491)
S6414

>  <Name> (491)
Apilimod

>  <Synonyms> (491)
STA-5326

>  <Target> (491)
PI3K

>  <Form> (491)
Free Base

>  <CAS> (491)
541550-19-0

>  <URL> (491)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/10142214242D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  6  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (492)
5243

>  <Formula> (492)
C21H20N4O

>  <MolWeight> (492)
344.4097

>  <Cat> (492)
S6417

>  <Name> (492)
GK921

>  <Synonyms> (492)
N/A

>  <Target> (492)
Glutaminase

>  <Form> (492)
Free Base

>  <CAS> (492)
1025015-40-0

>  <URL> (492)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/10142214242D

 23 25  0  0  0  0  0  0  0  0999 V2000
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73590-85-9

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N/A

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14639-25-9

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http://www.selleck.cn/products/chromium-picolinate.html

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Free Base

>  <CAS> (495)
23256-30-6

>  <URL> (495)
http://www.selleck.cn/products/nifurtimox.html

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Liver X Receptor

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1613028-81-1

>  <URL> (496)
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csChFnd80/10142214242D

 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
    6.0500    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2230    3.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0461    2.1025    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
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 10 11  1  0  0  0  0
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  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
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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
 19 23  1  0  0  0  0
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  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (498)
6577

>  <Formula> (498)
C22H19ClN2O6S

>  <MolWeight> (498)
474.91406

>  <Cat> (498)
S6503

>  <Name> (498)
LX2343

>  <Synonyms> (498)
N/A

>  <Target> (498)
BACE

>  <Form> (498)
free base

>  <CAS> (498)
333745-53-2

>  <URL> (498)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/10142214242D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  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
 20 16  2  0  0  0  0
 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (499)
6579

>  <Formula> (499)
C16H15N3O2

>  <MolWeight> (499)
281.3092

>  <Cat> (499)
S6506

>  <Name> (499)
Compound 401

>  <Synonyms> (499)
N/A

>  <Target> (499)
DNA-PK

>  <Form> (499)
free base

>  <CAS> (499)
168425-64-7

>  <URL> (499)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/10142214242D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.9492    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   17.1617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.5244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
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  9 11  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (500)
6581

>  <Formula> (500)
C24H26N4O3S

>  <MolWeight> (500)
450.55324

>  <Cat> (500)
S6508

>  <Name> (500)
Mitapivat

>  <Synonyms> (500)
AG-348

>  <Target> (500)
PKM

>  <Form> (500)
free base

>  <CAS> (500)
1260075-17-9

>  <URL> (500)
http://www.selleck.cn/products/mitapivat.html

$$$$

csChFnd80/10142214242D

 34 38  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 24 25  2  0  0  0  0
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 17 18  1  0  0  0  0
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 28 29  1  0  0  0  0
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 14 34  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (501)
6587

>  <Formula> (501)
C21H28N8O3S2

>  <MolWeight> (501)
504.62882

>  <Cat> (501)
S6516

>  <Name> (501)
GNE-477

>  <Synonyms> (501)
N/A

>  <Target> (501)
PI3K

>  <Form> (501)
free base

>  <CAS> (501)
1032754-81-6

>  <URL> (501)
http://www.selleck.cn/products/gne-477.html

$$$$

csChFnd80/10142214242D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (503)
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PI4K

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free base

>  <CAS> (503)
1513879-21-4

>  <URL> (503)
http://www.selleck.cn/products/bqr695.html

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>  <Formula> (504)
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PI4K

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free base

>  <CAS> (504)
1513879-19-0

>  <URL> (504)
http://www.selleck.cn/products/kdu691.html

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>  <CAS> (505)
256925-03-8

>  <URL> (505)
http://www.selleck.cn/products/al082D06.html

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NSC 368390, DuP-785

>  <Target> (506)
Dehydrogenase

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Free Base

>  <CAS> (506)
96187-53-0

>  <URL> (506)
http://www.selleck.cn/products/brequinar.html

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csChFnd80/10142214242D

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>  <MolWeight> (507)
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>  <Synonyms> (507)
N/A

>  <Target> (507)
MCT

>  <Form> (507)
Free Base

>  <CAS> (507)
1472624-85-3

>  <URL> (507)
http://www.selleck.cn/products/7acc2.html

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6748

>  <Formula> (508)
C16H17N3O2

>  <MolWeight> (508)
283.32508

>  <Cat> (508)
S6751

>  <Name> (508)
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>  <Synonyms> (508)
N/A

>  <Target> (508)
Others

>  <Form> (508)
Free Base

>  <CAS> (508)
38136-70-8

>  <URL> (508)
http://www.selleck.cn/products/brevianamide-f.html

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6750

>  <Formula> (509)
C30H35N3O3

>  <MolWeight> (509)
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>  <Cat> (509)
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>  <Synonyms> (509)
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>  <Target> (509)
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>  <CAS> (509)
591778-68-6

>  <URL> (509)
http://www.selleck.cn/products/cp-640186.html

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N/A

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Akt

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Free Base

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1800070-77-2

>  <URL> (510)
http://www.selleck.cn/products/borussertib.html

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N/A

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DNA-PK

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Free Base

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2230820-11-6

>  <URL> (511)
http://www.selleck.cn/products/azd7648.html

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>  <Synonyms> (512)
N/A

>  <Target> (512)
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Free Base

>  <CAS> (512)
2225819-06-5

>  <URL> (512)
http://www.selleck.cn/products/bay-2402234.html

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S8878

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N/A

>  <Target> (513)
ATP-citrate lyase

>  <Form> (513)
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>  <CAS> (513)
2375840-87-0

>  <URL> (513)
http://www.selleck.cn/products/ndi-091143.html

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>  <Synonyms> (514)
N/A

>  <Target> (514)
GluR

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Free Base

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1254977-87-1

>  <URL> (514)
http://www.selleck.cn/products/jnj-42153605.html

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csChFnd80/10142214242D

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>  <Formula> (515)
C19H14F2N4O2

>  <MolWeight> (515)
368.3368664

>  <Cat> (515)
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>  <Name> (515)
EN6

>  <Synonyms> (515)
N/A

>  <Target> (515)
Autophagy

>  <Form> (515)
Free Base

>  <CAS> (515)
1808714-73-9

>  <URL> (515)
http://www.selleck.cn/products/en6.html

$$$$

csChFnd80/10142214242D

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6826

>  <Formula> (516)
C23H21N5O

>  <MolWeight> (516)
383.44574

>  <Cat> (516)
S8500

>  <Name> (516)
BAY1125976

>  <Synonyms> (516)
N/A

>  <Target> (516)
Akt

>  <Form> (516)
Free Base

>  <CAS> (516)
1402608-02-9

>  <URL> (516)
http://www.selleck.cn/products/bay1125976.html

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ligustroflavone

>  <Synonyms> (517)
Nuezhenoside

>  <Target> (517)
AMPK

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>  <CAS> (517)
260413-62-5

>  <URL> (517)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

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M  END
>  <Mol_ID> (518)
6837

>  <Formula> (518)
C42H66O14

>  <MolWeight> (518)
794.96504

>  <Cat> (518)
S9116

>  <Name> (518)
Chikusetsusaponin Iva

>  <Synonyms> (518)
Calenduloside F

>  <Target> (518)
Immunology & Inflammation related

>  <Form> (518)
Free Base

>  <CAS> (518)
51415-02-2

>  <URL> (518)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

csChFnd80/10142214242D

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M  END
>  <Mol_ID> (519)
6887

>  <Formula> (519)
C46H51F3N6O8S2

>  <MolWeight> (519)
937.0577496

>  <Cat> (519)
S8953

>  <Name> (519)
ASP4132

>  <Synonyms> (519)
N/A

>  <Target> (519)
AMPK

>  <Form> (519)
Free Base

>  <CAS> (519)
1640294-30-9

>  <URL> (519)
http://www.selleckchem.com/products/asp4132.html

$$$$

csChFnd80/10142214242D

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M  END
>  <Mol_ID> (520)
6888

>  <Formula> (520)
C26H23N5O2

>  <MolWeight> (520)
437.49312

>  <Cat> (520)
S8961

>  <Name> (520)
Alobresib (GS-5829)

>  <Synonyms> (520)
N/A

>  <Target> (520)
Epigenetic Reader Do

>  <Form> (520)
Free Base

>  <CAS> (520)
1637771-14-2

>  <URL> (520)
http://www.selleckchem.com/products/alobresib.html

$$$$

csChFnd80/10142214242D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (521)
6931

>  <Formula> (521)
C14H15BrClNO6

>  <MolWeight> (521)
408.629

>  <Cat> (521)
S6820

>  <Name> (521)
X-GAL

>  <Synonyms> (521)
BCIG

>  <Target> (521)
Dyes

>  <Form> (521)
Free Base

>  <CAS> (521)
7240-90-6

>  <URL> (521)
http://www.selleckchem.com/products/x-gal.html

$$$$

csChFnd80/10142214242D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (522)
6948

>  <Formula> (522)
C19H18N4O4

>  <MolWeight> (522)
366.37062

>  <Cat> (522)
S0103

>  <Name> (522)
ML327

>  <Synonyms> (522)
N/A

>  <Target> (522)
c-Myc

>  <Form> (522)
Free Base

>  <CAS> (522)
1883510-31-3

>  <URL> (522)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/10142214242D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   12.1247    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  1  0  0  0  0
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  8 22  1  0  0  0  0
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  9 28  1  0  0  0  0
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M  END
>  <Mol_ID> (523)
6949

>  <Formula> (523)
C25H27N3O6S

>  <MolWeight> (523)
497.56338

>  <Cat> (523)
S0108

>  <Name> (523)
AZ-33

>  <Synonyms> (523)
Az-33, LDHA Inhibitor 33

>  <Target> (523)
LDH

>  <Form> (523)
Free Base

>  <CAS> (523)
1370290-34-8

>  <URL> (523)
http://www.selleckchem.com/products/az-33.html

$$$$

csChFnd80/10142214242D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (524)
7014

>  <Formula> (524)
C21H25F2N7O2

>  <MolWeight> (524)
445.4657064

>  <Cat> (524)
S8784

>  <Name> (524)
PQR620

>  <Synonyms> (524)
N/A

>  <Target> (524)
mTOR

>  <Form> (524)
Free Base

>  <CAS> (524)
1927857-56-4

>  <URL> (524)
http://www.selleckchem.com/products/pqr620.html

$$$$

csChFnd80/10142214242D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.6644    0.7534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    7.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    6.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    8.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0993    9.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    5.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    1.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    6.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595    2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    8.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944   10.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    7.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   10.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6644    7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 27  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (525)
7071

>  <Formula> (525)
C22H16ClN3O2

>  <MolWeight> (525)
389.83434

>  <Cat> (525)
S0444

>  <Name> (525)
Indibulin

>  <Target> (525)
Microtubule Associat

>  <Form> (525)
free base

>  <CAS> (525)
204205-90-3

>  <URL> (525)
http://www.selleckchem.com/products/Indibulin.html

$$$$

csChFnd80/10142214242D

 20 20  0  0  0  0  0  0  0  0999 V2000
    9.6997    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    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
   10.9121    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    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
    6.0623    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (526)
7079

>  <Formula> (526)
C16H22O4

>  <MolWeight> (526)
278.34348

>  <Cat> (526)
S0553

>  <Name> (526)
Butyl isobutyl phthalate?

>  <Target> (526)
Carbohydrate Metabol

>  <Form> (526)
free base

>  <CAS> (526)
17851-53-5

>  <URL> (526)
http://www.selleckchem.com/products/butyl-isobutyl-phthalate.html

$$$$

csChFnd80/10142214242D

 41 42  0  0  0  0  0  0  0  0999 V2000
    5.3638    1.4732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    2.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.3089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8516    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8516    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 36  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 25  2  0  0  0  0
 12 23  1  0  0  0  0
 12 31  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 28 33  1  0  0  0  0
 28 35  1  0  0  0  0
 29 32  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (527)
7088

>  <Formula> (527)
C25H34N6O8S2

>  <MolWeight> (527)
610.70286

>  <Cat> (527)
S0785

>  <Name> (527)
Apilimod mesylate

>  <Target> (527)
Interleukins

>  <Form> (527)
mesylate

>  <CAS> (527)
870087-36-8

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

$$$$

csChFnd80/10142214242D

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4132    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7447    1.7595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7447    3.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4132    3.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    3.9795    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.5107    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    5.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    2.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    1.8844    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    3.9795    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   14.9355    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    5.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    2.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9355    1.8795    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   16.1480    3.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3604    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5728    3.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5728    5.3795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3604    6.0795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1480    5.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3604    7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7811    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7811    6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9397    6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9935    3.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  1  0  0  0
 11 15  1  1  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 24  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  1  0  0  0
 30 35  1  1  0  0  0
 31 36  1  6  0  0  0
 33 37  1  6  0  0  0
 35 38  1  0  0  0  0
  9  4  1  6  0  0  0
M  END
>  <Mol_ID> (528)
7113

>  <Formula> (528)
C15H22N2Na2O17P2

>  <MolWeight> (528)
610.265442

>  <Cat> (528)
S3216

>  <Name> (528)
Uridine 5'-diphosphoglucose disodium salt

>  <Target> (528)
P2 Receptor

>  <Form> (528)
disodium

>  <CAS> (528)
28053-08-9

>  <URL> (528)
http://www.selleckchem.com/products/uridine-5-diphosphoglucose-disodium-salt.html

$$$$

csChFnd80/10142214242D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    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
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  6  0  0  0
  8  3  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6  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
M  END
>  <Mol_ID> (529)
7121

>  <Formula> (529)
C6H14O5

>  <MolWeight> (529)
166.17236

>  <Cat> (529)
S3230

>  <Name> (529)
L-Fucitol

>  <Target> (529)
Others

>  <Form> (529)
free base

>  <CAS> (529)
13074-06-1

>  <URL> (529)
http://www.selleckchem.com/products/l-fucitol.html

$$$$

csChFnd80/10142214242D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 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 10  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (530)
7127

>  <Formula> (530)
C17H18O4

>  <MolWeight> (530)
286.32242

>  <Cat> (530)
S3241

>  <Name> (530)
Loureirin A

>  <Target> (530)
Akt

>  <Form> (530)
free base

>  <CAS> (530)
119425-89-7

>  <URL> (530)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/10142214242D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.9495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    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
  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  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (531)
7130

>  <Formula> (531)
C14H14O4

>  <MolWeight> (531)
246.25856

>  <Cat> (531)
S3245

>  <Name> (531)
Nodakenetin

>  <Target> (531)
Carbohydrate Metabol

>  <Form> (531)
free base

>  <CAS> (531)
495-32-9

>  <URL> (531)
http://www.selleckchem.com/products/nodakenetin.html

$$$$

csChFnd80/10142214242D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
 17  2  1  1  0  0  0
 18  2  1  1  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 25  1  0  0  0  0
  5 27  1  0  0  0  0
 15  6  1  1  0  0  0
 16  7  1  6  0  0  0
 21  8  1  6  0  0  0
 22  9  1  6  0  0  0
 23 10  1  1  0  0  0
 24 11  1  1  0  0  0
 26 12  1  6  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (532)
7136

>  <Formula> (532)
C15H26O13

>  <MolWeight> (532)
414.35914

>  <Cat> (532)
S3252

>  <Name> (532)
Xylotriose

>  <Target> (532)
Others

>  <Form> (532)
free base

>  <CAS> (532)
47592-59-6

>  <URL> (532)
http://www.selleckchem.com/products/xylotriose.html

$$$$

csChFnd80/10142214242D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 12  1  1  6  0  0  0
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  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
 11  4  1  6  0  0  0
 13  5  1  1  0  0  0
 14  6  1  6  0  0  0
 15  7  1  1  0  0  0
 16  8  1  1  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (533)
7137

>  <Formula> (533)
C10H18O9

>  <MolWeight> (533)
282.24452

>  <Cat> (533)
S3253

>  <Name> (533)
Xylobiose

>  <Target> (533)
Others

>  <Form> (533)
free base

>  <CAS> (533)
6860-47-5

>  <URL> (533)
http://www.selleckchem.com/products/xylobiose.html

$$$$

csChFnd80/10142214242D

 42 46  0  0  0  0  0  0  0  0999 V2000
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  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
 20  4  1  1  0  0  0
  4 28  1  0  0  0  0
 17  5  1  1  0  0  0
 18  6  1  6  0  0  0
 21  7  1  6  0  0  0
 23  8  1  6  0  0  0
 24  9  1  1  0  0  0
 10 26  1  0  0  0  0
 11 29  1  0  0  0  0
 11 33  1  0  0  0  0
 12 30  2  0  0  0  0
 13 34  1  0  0  0  0
 14 39  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (534)
7158

>  <Formula> (534)
C27H30O15

>  <MolWeight> (534)
594.5181

>  <Cat> (534)
S3278

>  <Name> (534)
Kaempferol-3-O-neohesperidoside

>  <Target> (534)
Carbohydrate Metabol

>  <Form> (534)
free base

>  <CAS> (534)
32602-81-6

>  <URL> (534)
http://www.selleckchem.com/products/kaempferol-3-o-neohesperidoside.html

$$$$

csChFnd80/10142214242D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    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
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 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 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (535)
7174

>  <Formula> (535)
C16H12O6

>  <MolWeight> (535)
300.26288

>  <Cat> (535)
S3296

>  <Name> (535)
Hispidulin

>  <Target> (535)
Pim

>  <Form> (535)
free base

>  <CAS> (535)
1447-88-7

>  <URL> (535)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/10142214242D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (536)
7177

>  <Formula> (536)
C19H18NO4+

>  <MolWeight> (536)
324.35052

>  <Cat> (536)
S3299

>  <Name> (536)
Demethyleneberberine

>  <Target> (536)
Peroxidases

>  <Form> (536)
free base

>  <CAS> (536)
25459-91-0

>  <URL> (536)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/10142214242D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.1951    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    3.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    3.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    4.8371    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
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (537)
7178

>  <Formula> (537)
C21H24O8

>  <MolWeight> (537)
404.41046

>  <Cat> (537)
S3300

>  <Name> (537)
Desoxyrhaponticin

>  <Target> (537)
Fatty Acid Synthase

>  <Form> (537)
free base

>  <CAS> (537)
30197-14-9

>  <URL> (537)
http://www.selleckchem.com/products/desoxyrhaponticin.html

$$$$

csChFnd80/10142214242D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    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   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    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
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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    8.4870   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 31  1  0  0  0  0
 24 27  1  0  0  0  0
 13 21  1  0  0  0  0
  7 13  1  0  0  0  0
  2  3  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
>  <Mol_ID> (538)
7194

>  <Formula> (538)
C27H33ClN2O4

>  <MolWeight> (538)
485.01492

>  <Cat> (538)
S6760

>  <Name> (538)
LM22B-10

>  <Target> (538)
Trk receptor

>  <Form> (538)
free base

>  <CAS> (538)
342777-54-2

>  <URL> (538)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/10142214242D

 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
    7.3870    6.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    6.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041    8.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1267    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (539)
7199

>  <Formula> (539)
C27H24N6

>  <MolWeight> (539)
432.51966

>  <Cat> (539)
S6811

>  <Name> (539)
Miransertib (ARQ-092)

>  <Target> (539)
Akt

>  <Form> (539)
free base

>  <CAS> (539)
1313881-70-7

>  <URL> (539)
http://www.selleckchem.com/products/miransertib.html

$$$$

csChFnd80/10142214242D

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M  END
>  <Mol_ID> (540)
7205

>  <Formula> (540)
C30H30O8

>  <MolWeight> (540)
518.5544

>  <Cat> (540)
S6852

>  <Name> (540)
Gossypol

>  <Target> (540)
Dehydrogenase

>  <Form> (540)
free base

>  <CAS> (540)
303-45-7

>  <URL> (540)
http://www.selleckchem.com/products/gossypol.html

$$$$

csChFnd80/10142214242D

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M  END
>  <Mol_ID> (541)
7237

>  <Formula> (541)
C31H25F2N5O7S

>  <MolWeight> (541)
649.6213064

>  <Cat> (541)
S8590

>  <Name> (541)
GSK 2837808A

>  <Target> (541)
Dehydrogenase

>  <Form> (541)
free base

>  <CAS> (541)
1445879-21-9

>  <URL> (541)
http://www.selleckchem.com/products/gsk-2837808A.html

$$$$

csChFnd80/10142214242D

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free base

>  <CAS> (542)
2289690-31-7

>  <URL> (542)
http://www.selleckchem.com/products/myci361.html

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>  <Formula> (543)
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>  <Cat> (543)
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>  <Name> (543)
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>  <Target> (543)
c-Myc

>  <Form> (543)
free base

>  <CAS> (543)
2289691-01-4

>  <URL> (543)
http://www.selleckchem.com/products/myci975.html

$$$$

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>  <Formula> (544)
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>  <MolWeight> (544)
404.3474232

>  <Cat> (544)
S9602

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>  <Target> (544)
GSK-3

>  <Form> (544)
free base

>  <CAS> (544)
1034895-42-5

>  <URL> (544)
http://www.selleckchem.com/products/9-ing-41.html

$$$$

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>  <Mol_ID> (545)
7263

>  <Formula> (545)
C13H16F3N5O

>  <MolWeight> (545)
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>  <Cat> (545)
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>  <Name> (545)
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>  <Target> (545)
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>  <Form> (545)
free base

>  <CAS> (545)
1422365-93-2

>  <URL> (545)
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M  END
>  <Mol_ID> (546)
7269

>  <Formula> (546)
C25H29F2N9O3

>  <MolWeight> (546)
541.5530664

>  <Cat> (546)
S9639

>  <Name> (546)
VX-803 (M4344)

>  <Target> (546)
ATM/ATR

>  <Form> (546)
free base

>  <CAS> (546)
1613191-99-3

>  <URL> (546)
http://www.selleckchem.com/products/vx803-m4344.html

$$$$

csChFnd80/10142214242D

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M  END
>  <Mol_ID> (547)
7310

>  <Formula> (547)
C142H224N40O39S

>  <MolWeight> (547)
3147.60756

>  <Cat> (547)
S8414

>  <Name> (547)
PACAP 1-27

>  <Synonyms> (547)
N/A

>  <Target> (547)
cAMP

>  <Form> (547)
Free Base

>  <CAS> (547)
127317-03-7

>  <URL> (547)
https://www.selleckchem.com/products/pacap-1-27.html

$$$$

csChFnd80/10142214242D

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    9.6727    7.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    5.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    5.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656    5.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    3.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7425    5.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6970    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  8  2  1  0  0  0  0
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 10 13  1  0  0  0  0
 11  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  1  1  0  0  0  0
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 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20 24  1  0  0  0  0
  1 21  1  6  0  0  0
  6 22  1  1  0  0  0
  7 23  1  6  0  0  0
  4 24  1  1  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28  5  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 30  1  0  0  0  0
 32 20  1  0  0  0  0
 10 33  1  1  0  0  0
  8 34  1  1  0  0  0
  9 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
 14 38  1  6  0  0  0
 12 39  1  1  0  0  0
 15 40  1  1  0  0  0
 41 42  2  0  0  0  0
 42 31  1  0  0  0  0
 25 43  1  6  0  0  0
 30 44  1  6  0  0  0
 31 45  1  6  0  0  0
 32 46  1  1  0  0  0
 26 47  1  1  0  0  0
 28 48  1  6  0  0  0
 27 49  1  6  0  0  0
 29 50  1  1  0  0  0
 51 47  1  0  0  0  0
 52 50  1  0  0  0  0
 53 49  1  0  0  0  0
 54 48  1  0  0  0  0
 55 56  1  0  0  0  0
 56 32  1  0  0  0  0
  5 57  1  6  0  0  0
 20 58  1  6  0  0  0
  3 59  1  1  0  0  0
  2 60  1  6  0  0  0
  7 26  1  0  0  0  0
 10  4  1  0  0  0  0
  6 14  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (548)
7318

>  <Formula> (548)
C30H52O26

>  <MolWeight> (548)
828.71828

>  <Cat> (548)
S9104

>  <Name> (548)
Maltopentaose

>  <Synonyms> (548)
N/A

>  <Target> (548)
others

>  <Form> (548)
Free Base

>  <CAS> (548)
34620-76-3

>  <URL> (548)
https://www.selleckchem.com/products/maltopentaose.html

$$$$

csChFnd80/10142214242D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    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
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
  5  1  1  6  0  0  0
  6  2  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  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
M  END
>  <Mol_ID> (549)
7504

>  <Formula> (549)
C5H10O4

>  <MolWeight> (549)
134.1305

>  <Cat> (549)
S3101

>  <Name> (549)
2-Deoxy-D-ribose

>  <Synonyms> (549)
Thyminose, Deoxyribose

>  <Target> (549)
others

>  <Form> (549)
Free Base

>  <CAS> (549)
533-67-5

>  <URL> (549)
https://www.selleckchem.com/products/2-deoxy-d-ribose.html

$$$$

csChFnd80/10142214242D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  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
    6.0623    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (550)
7516

>  <Formula> (550)
C6H12O6

>  <MolWeight> (550)
180.15588

>  <Cat> (550)
S3131

>  <Name> (550)
L-(-)-Glucose

>  <Synonyms> (550)
L-Glucose

>  <Target> (550)
others

>  <Form> (550)
Free Base

>  <CAS> (550)
921-60-8

>  <URL> (550)
https://www.selleckchem.com/products/l-glucose.html

$$$$

csChFnd80/10142214242D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.2817    7.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    8.5923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0704    9.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650    9.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2681    8.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764    7.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6901    6.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0567   11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3082    3.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8977    5.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    5.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357    3.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6317    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8984    1.8306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2220    1.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4887    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415    0.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857    8.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0049    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1502    9.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9415    5.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    9.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    8.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    7.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    6.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    8.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    9.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    6.8379    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  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
  9 13  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
 15 18  1  6  0  0  0
  9 14  1  0  0  0  0
  7 11  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
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 25 26  1  0  0  0  0
 27 32  1  0  0  0  0
 22 25  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
>  <Mol_ID> (551)
7601

>  <Formula> (551)
C22H27ClN4O5

>  <MolWeight> (551)
462.92658

>  <Cat> (551)
S6921

>  <Name> (551)
Dorzagliatin

>  <Synonyms> (551)
HMS-5552, RO-5305552, Sinogliatin

>  <Target> (551)
Carbohydrate Metabolism

>  <Form> (551)
Free Base

>  <CAS> (551)
1191995-00-2

>  <URL> (551)
https://www.selleckchem.com/products/dorzagliatin.html

$$$$

csChFnd80/10142214242D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    8.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    7.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759    7.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    9.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   10.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768   10.2284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6406    7.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732    6.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4426    5.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3794    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9468    8.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5774    8.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463    9.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    9.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7441    6.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8737    4.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1397    5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185   11.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2063    4.1663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 13 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 14  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 25 32  1  0  0  0  0
 24 33  1  0  0  0  0
 29 34  3  0  0  0  0
 33 35  3  0  0  0  0
M  END
>  <Mol_ID> (552)
8264

>  <Formula> (552)
C27H25FN6O

>  <MolWeight> (552)
468.5254032

>  <Cat> (552)
S9833

>  <Name> (552)
BAY-3827

>  <Form> (552)
free base

>  <CAS> (552)
2377576-35-5

>  <URL> (552)
http://www.selleckchem.com/products/bay-3827.html

$$$$

csChFnd80/10142214242D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5722   14.1624    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.7660   10.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930   13.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952   11.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027   12.8834    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334   12.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027   11.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 21  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
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (553)
8275

>  <Formula> (553)
C19H16KNO5S

>  <MolWeight> (553)
409.49734

>  <Cat> (553)
S9951

>  <Name> (553)
MSDC-0602K Potassium

>  <Synonyms> (553)
N/A

>  <Target> (553)
Mitochondrial pyruva

>  <Form> (553)
potassium salt

>  <CAS> (553)
1314533-27-1

>  <URL> (553)
http://www.selleckchem.com/products/msdc-0602k-potassium.html

$$$$

csChFnd80/10142214242D

 26 26  0  0  0  0  0  0  0  0999 V2000
   24.2999    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5109    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0854    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5109    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7218    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8772    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0854    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9109    2.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9364    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7218    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6613    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8772    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9364    2.8036    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   29.1473    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9364    7.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6613    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1473    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4488    2.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4488    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0240    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0240    0.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  3  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (554)
8339

>  <Formula> (554)
C20H22BrCl2N3

>  <MolWeight> (554)
455.21878

>  <Cat> (554)
S0531

>  <Name> (554)
DG172 dihydrochloride

>  <Synonyms> (554)
N/A

>  <Target> (554)
PPAR

>  <Form> (554)
Dihydrochloride

>  <CAS> (554)
1361504-77-9

>  <URL> (554)
http://www.selleckchem.com/products/dg172-dihydrochloride.html

$$$$

csChFnd80/10142214242D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 18  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (555)
8351

>  <Formula> (555)
C16H18FNO2S

>  <MolWeight> (555)
307.3830232

>  <Cat> (555)
S0742

>  <Name> (555)
DC260126

>  <Synonyms> (555)
N/A

>  <Target> (555)
GPR

>  <Form> (555)
free base

>  <CAS> (555)
346692-04-4

>  <URL> (555)
http://www.selleckchem.com/products/dc260126.html

$$$$

csChFnd80/10142214242D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.0999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
  7 11  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  6 13  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (556)
8357

>  <Formula> (556)
C11H17ClO7P2

>  <MolWeight> (556)
358.649002

>  <Cat> (556)
S0773

>  <Name> (556)
Mifobate

>  <Synonyms> (556)
SR-202

>  <Target> (556)
Others

>  <Form> (556)
free base

>  <CAS> (556)
76541-72-5

>  <URL> (556)
http://www.selleckchem.com/products/mifobate.html

$$$$

csChFnd80/10142214242D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    9.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (557)
8396

>  <Formula> (557)
C22H25N5O4

>  <MolWeight> (557)
423.465

>  <Cat> (557)
S3527

>  <Name> (557)
AM2394

>  <Synonyms> (557)
N/A

>  <Target> (557)
Carbohydrate Metabol

>  <Form> (557)
free base

>  <CAS> (557)
1442684-77-6

>  <URL> (557)
http://www.selleckchem.com/products/am2394.html

$$$$

csChFnd80/10142214242D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   12.2484    6.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1715    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (558)
8424

>  <Formula> (558)
C18H22N4O2

>  <MolWeight> (558)
326.39288

>  <Cat> (558)
S6978

>  <Name> (558)
VU0071063

>  <Synonyms> (558)
N/A

>  <Target> (558)
Others

>  <Form> (558)
free base

>  <CAS> (558)
333415-38-6

>  <URL> (558)
http://www.selleckchem.com/products/vu0071063.html

$$$$

csChFnd80/10142214242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (559)
8437

>  <Formula> (559)
C13H14BrN3O

>  <MolWeight> (559)
308.17376

>  <Cat> (559)
E0347

>  <Name> (559)
AS1269574

>  <Synonyms> (559)
N/A

>  <Target> (559)
Others

>  <Form> (559)
free base

>  <CAS> (559)
330981-72-1

>  <URL> (559)
http://www.selleckchem.com/products/as1269574.html

$$$$

csChFnd80/10142214242D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8496    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    3.5001    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  3  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (560)
8465

>  <Formula> (560)
C13H15NO2

>  <MolWeight> (560)
217.2637

>  <Cat> (560)
E0471

>  <Name> (560)
Alkyne tyramide

>  <Synonyms> (560)
N/A

>  <Target> (560)
Peroxidases

>  <Form> (560)
free base

>  <CAS> (560)
1694495-59-4

>  <URL> (560)
http://www.selleckchem.com/products/alkyne-tyramide.html

$$$$

csChFnd80/10142214242D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2748    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    4.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9746    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (561)
8469

>  <Formula> (561)
C18H19NO4

>  <MolWeight> (561)
313.34776

>  <Cat> (561)
E0477

>  <Name> (561)
N-Caffeoyl O-methyltyramine

>  <Synonyms> (561)
N/A

>  <Target> (561)
Others

>  <Form> (561)
free base

>  <CAS> (561)
189307-47-9

>  <URL> (561)
http://www.selleckchem.com/products/n-caffeoyl-o-methyltyramine.html

$$$$

csChFnd80/10142214242D

 37 38  0  0  0  0  0  0  0  0999 V2000
    8.4122    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1999    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6270    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8384    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6270    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    1.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    6.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    6.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    7.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6137    8.8649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 22 18  1  1  0  0  0
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 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
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 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 33  1  0  0  0  0
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 31 35  2  0  0  0  0
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 35 36  1  0  0  0  0
A   37
.
M  END
>  <Mol_ID> (562)
8500

>  <Formula> (562)
C24H30FN3O7RS

>  <MolWeight> (562)
523.5743032

>  <Cat> (562)
E0646

>  <Name> (562)
Ibiglustat succinate

>  <Synonyms> (562)
Venglustat succinate

>  <Target> (562)
Glucosylceramide Syn

>  <Form> (562)
succinate

>  <CAS> (562)
1629063-78-0

>  <URL> (562)
http://www.selleckchem.com/products/ibiglustat-succinate.html

$$$$

csChFnd80/10142214242D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   15
(E)
M  END
>  <Mol_ID> (563)
8505

>  <Formula> (563)
C10H10O4R

>  <MolWeight> (563)
194.184

>  <Cat> (563)
E0653

>  <Name> (563)
Trans-ferulic acid

>  <Target> (563)
AMPK

>  <Form> (563)
free base

>  <CAS> (563)
537-98-4

>  <URL> (563)
http://www.selleckchem.com/products/trans-ferulic-acid.html

$$$$

csChFnd80/10142214242D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8  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
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (569)
8711

>  <Formula> (569)
C13H7Cl3N2O3S

>  <MolWeight> (569)
377.63028

>  <Cat> (569)
E2846

>  <Name> (569)
FBPase-1 inhibitor-1

>  <Form> (569)
free base

>  <CAS> (569)
883973-99-7

>  <URL> (569)
http://www.selleckchem.com/products/fbpase-1-inhibitor-1.html

$$$$

csChFnd80/10142214242D

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M  END
>  <Mol_ID> (570)
8722

>  <Formula> (570)
C152H222N38O50

>  <MolWeight> (570)
3381.61368

>  <Cat> (570)
P1114

>  <Name> (570)
Dasiglucagon

>  <Form> (570)
free base

>  <CAS> (570)
1544300-84-6

>  <URL> (570)
http://www.selleckchem.com/products/dasiglucagon.html

$$$$

csChFnd80/10142214242D

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   16.5061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4179   16.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.6969   16.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5643   18.1922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.6336   17.2708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.9337   18.4832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.9126   17.8402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1251   17.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2037   19.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1654   18.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4161   15.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5960   19.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4969   17.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7476   15.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7880   16.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7663   16.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 42 20  1  6  0  0  0
 21 36  2  0  0  0  0
 22 37  2  0  0  0  0
 23 39  1  0  0  0  0
 24 41  1  0  0  0  0
 44 25  1  1  0  0  0
 46 26  1  1  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 33 38  2  0  0  0  0
 34 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  6  0  0  0
 45 56  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
 49 52  2  0  0  0  0
 50 52  1  0  0  0  0
 50 53  2  0  0  0  0
 51 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
>  <Mol_ID> (571)
8756

>  <Formula> (571)
C27H33N9Na2O15P2

>  <MolWeight> (571)
831.529282

>  <Cat> (571)
E0705

>  <Name> (571)
Flavin Adenine Dinucleotide Disodium

>  <Target> (571)
Others

>  <Form> (571)
disodium salt

>  <CAS> (571)
84366-81-4

>  <URL> (571)
http://www.selleckchem.com/products/flavin-adenine-dinucleotide-disodium.html

$$$$

csChFnd80/10142214242D

 42 47  0  0  0  0  0  0  0  0999 V2000
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   12.7935    8.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    6.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8513   10.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    4.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0473    0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9924    2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4226    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    4.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9938    4.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8513    5.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150    3.1174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2724    3.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    6.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5838    8.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5838    6.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3153    8.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936    2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    6.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8513    8.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045    3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7935    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6504    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1516    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7881    4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0086    6.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978    3.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2183    5.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2129    4.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
 14  3  1  6  0  0  0
 20  4  1  1  0  0  0
  5 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 33  1  0  0  0  0
  9 37  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  2  0  0  0  0
 16 25  1  6  0  0  0
 17 23  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 29  1  1  0  0  0
 23 30  2  0  0  0  0
 24 28  1  0  0  0  0
 25 32  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  2  0  0  0  0
 27 31  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 32 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (572)
8790

>  <Formula> (572)
C30H26O12

>  <MolWeight> (572)
578.52024

>  <Cat> (572)
S3290

>  <Name> (572)
Procyanidin B2

>  <Synonyms> (572)
PCB2

>  <Target> (572)
PPAR

>  <Form> (572)
free base

>  <CAS> (572)
29106-49-8

>  <URL> (572)
http://www.selleckchem.com/products/procyanidin-b2.html

$$$$
