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C17H15BrClFN4O3

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AZD6244 (Selumetinib)

>  <Synonyms> (1)
ARRY-142886 

>  <Target> (1)
MEK

>  <Form> (1)
Free Base

>  <CAS> (1)
606143-52-6

>  <URL> (1)
http://www.selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (2)
13

>  <Formula> (2)
C53H84NO14P

>  <MolWeight> (2)
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>  <Cat> (2)
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>  <Name> (2)
Deforolimus (MK-8669) 

>  <Synonyms> (2)
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>  <Target> (2)
mTOR

>  <Form> (2)
Free Base

>  <CAS> (2)
572924-54-0

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

$$$$
untitled.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (3)
21

>  <Formula> (3)
C28H22F3N7O

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>  <Cat> (3)
S1033

>  <Name> (3)
Nilotinib (AMN-107)

>  <Synonyms> (3)
Tasigna 

>  <Target> (3)
Bcr-Abl

>  <Form> (3)
Free Base

>  <CAS> (3)
641571-10-0

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

$$$$
untitled.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (4)
23

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C16H14F3IN2O4

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PD0325901

>  <Synonyms> (4)
N/A

>  <Target> (4)
MEK 

>  <Form> (4)
Free Base

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

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

$$$$
1.cdx
csChFnd80/10282012012D

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>  <Formula> (5)
C19H16N4O3

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

>  <Synonyms> (5)
N/A

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

>  <Form> (5)
Free Base

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

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

$$$$
RAPAMYCIN.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (6)
27

>  <Formula> (6)
C51H79NO13

>  <MolWeight> (6)
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>  <Cat> (6)
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>  <Name> (6)
Rapamycin (Sirolimus)

>  <Synonyms> (6)
N/A 

>  <Target> (6)
mTOR 

>  <Form> (6)
Free Base

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

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

$$$$

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M  END
>  <Mol_ID> (7)
28

>  <Formula> (7)
C28H24ClF3N4O6S

>  <MolWeight> (7)
637.0265696

>  <Cat> (7)
S1040

>  <Name> (7)
Sorafenib Tosylate

>  <Synonyms> (7)
Bay 43-9006 

>  <Target> (7)
VEGFR, PDGFR, Raf

>  <Form> (7)
Tosylate

>  <CAS> (7)
475207-59-1

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

$$$$

csChFnd80/10282012012D

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M  END
>  <Mol_ID> (8)
48

>  <Formula> (8)
C25H23Cl2N5O

>  <MolWeight> (8)
480.38902

>  <Cat> (8)
S1078

>  <Name> (8)
MK-2206 dihydrochloride

>  <Synonyms> (8)
N/A

>  <Target> (8)
Akt

>  <Form> (8)
Dihydrochloride

>  <CAS> (8)
1032350-13-2

>  <URL> (8)
http://www.selleckchem.com/products/MK-2206.html

$$$$
GDC-0879.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (9)
65

>  <Formula> (9)
C19H18N4O2

>  <MolWeight> (9)
334.37182

>  <Cat> (9)
S1104

>  <Name> (9)
GDC-0879

>  <Synonyms> (9)
N/A

>  <Target> (9)
Raf

>  <Form> (9)
Free Base

>  <CAS> (9)
905281-76-7

>  <URL> (9)
http://www.selleckchem.com/products/GDC-0879.html

$$$$
U0126-EtOH.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (10)
68

>  <Formula> (10)
C20H22N6OS2

>  <MolWeight> (10)
426.55828

>  <Cat> (10)
S1102

>  <Name> (10)
U0126-EtOH

>  <Synonyms> (10)
N/A

>  <Target> (10)
MEK

>  <Form> (10)
Ethanolate

>  <CAS> (10)
1173097-76-1

>  <URL> (10)
http://www.selleckchem.com/products/U0126.html

$$$$
untitled.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (11)
70

>  <Formula> (11)
C28H39N7O3

>  <MolWeight> (11)
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>  <Cat> (11)
S1109

>  <Name> (11)
BI 2536

>  <Synonyms> (11)
N/A

>  <Target> (11)
PLK

>  <Form> (11)
Free Base

>  <CAS> (11)
755038-02-9

>  <URL> (11)
http://www.selleckchem.com/products/BI-2536.html

$$$$
Everolimus.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (12)
74

>  <Formula> (12)
C53H83NO14

>  <MolWeight> (12)
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>  <Cat> (12)
S1120

>  <Name> (12)
Everolimus (RAD001)

>  <Synonyms> (12)
Certican, Zortress, Afinitor

>  <Target> (12)
mTOR

>  <Form> (12)
Free Base

>  <CAS> (12)
159351-69-6

>  <URL> (12)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
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1001645-58-4

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918505-84-7

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http://www.selleckchem.com/products/PLX-4720.html

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881202-45-5

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MEK

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167869-21-8

>  <URL> (16)
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 18  9  1  0  0  0  0
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 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (18)
126

>  <Formula> (18)
C27H30ClNO11

>  <MolWeight> (18)
579.9802

>  <Cat> (18)
S1208

>  <Name> (18)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (18)
N/A 

>  <Target> (18)
Topoisomerase

>  <Form> (18)
Hydrochloride

>  <CAS> (18)
25316-40-9

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/10282012012D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (19)
128

>  <Formula> (19)
C20H22N8O5

>  <MolWeight> (19)
454.43928

>  <Cat> (19)
S1210

>  <Name> (19)
Abitrexate (Methotrexate)

>  <Synonyms> (19)
Methotrexate, Rheumatrex, Trexall

>  <Target> (19)
DHFR

>  <Form> (19)
Free Base

>  <CAS> (19)
21672

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

$$$$
KU-0063794.cdx
csChFnd80/10282012012D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 16 11  1  0  0  0  0
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  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (20)
136

>  <Formula> (20)
C25H31N5O4

>  <MolWeight> (20)
465.54474

>  <Cat> (20)
S1226

>  <Name> (20)
Ku-0063794

>  <Synonyms> (20)
N/A

>  <Target> (20)
mTOR 

>  <Form> (20)
Free Base

>  <CAS> (20)
938440-64-3

>  <URL> (20)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/10282012012D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 11 15  1  0  0  0  0
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M  END
>  <Mol_ID> (21)
140

>  <Formula> (21)
C19H26O3

>  <MolWeight> (21)
302.40794

>  <Cat> (21)
S1233

>  <Name> (21)
2-Methoxyestradiol

>  <Synonyms> (21)
2-ME2

>  <Target> (21)
HIF

>  <Form> (21)
Free Base

>  <CAS> (21)
362-07-2

>  <URL> (21)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
WYE-354.cdx
csChFnd80/10282012012D

 36 40  0  0  0  0  0  0  0  0999 V2000
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mTOR 

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1062169-56-5

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http://www.selleckchem.com/products/WYE-354.html

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918504-65-1

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http://www.selleckchem.com/products/PLX-4032.html

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

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  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 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> (25)
179

>  <Formula> (25)
C25H31NO6

>  <MolWeight> (25)
441.51674

>  <Cat> (25)
S1888

>  <Name> (25)
Deflazacort (Calcort)

>  <Synonyms> (25)
Cortax, Decortil, Deflanil

>  <Target> (25)
Glucocorticoid Receptor

>  <Form> (25)
Free Base

>  <CAS> (25)
14484-47-0

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

$$$$
Nicotinamide.cdx
csChFnd80/10282012012D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
M  END
>  <Mol_ID> (26)
188

>  <Formula> (26)
C6H6N2O

>  <MolWeight> (26)
122.12464

>  <Cat> (26)
S1899

>  <Name> (26)
Nicotinamide (Vitamin B3)

>  <Synonyms> (26)
Niacinamide

>  <Target> (26)
Sirtuin

>  <Form> (26)
Free Base

>  <CAS> (26)
98-92-0

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/10282012012D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (27)
193

>  <Formula> (27)
C24H25FNNaO4

>  <MolWeight> (27)
433.4477732

>  <Cat> (27)
S1909

>  <Name> (27)
Fluvastatin sodium (Lescol)

>  <Synonyms> (27)
Vastin

>  <Target> (27)
HMG-CoA Reductase

>  <Form> (27)
Sodium

>  <CAS> (27)
93957-55-2

>  <URL> (27)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/10282012012D

 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  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    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.6019    6.0326    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
   10.7563    3.9326    0.0000 O   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
    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
    7.6119    7.0226    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
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (28)
199

>  <Formula> (28)
C21H27FO6

>  <MolWeight> (28)
394.4338832

>  <Cat> (28)
S1933

>  <Name> (28)
Triamcinolone (Aristocort)

>  <Synonyms> (28)
N/A

>  <Target> (28)
Glucocorticoid Receptor

>  <Form> (28)
Free Base

>  <CAS> (28)
124-94-7

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

$$$$
resveratrol.cdx
csChFnd80/10282012012D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (29)
251

>  <Formula> (29)
C14H12O3

>  <MolWeight> (29)
228.24328

>  <Cat> (29)
S1396

>  <Name> (29)
Resveratrol

>  <Synonyms> (29)
N/A

>  <Target> (29)
Sirtuin

>  <Form> (29)
Free Base

>  <CAS> (29)
501-36-0

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

$$$$
FG-4592.cdx
csChFnd80/10282012012D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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  5 12  1  0  0  0  0
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 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (30)
287

>  <Formula> (30)
C19H16N2O5

>  <MolWeight> (30)
352.34074

>  <Cat> (30)
S1007

>  <Name> (30)
Roxadustat (FG-4592)

>  <Synonyms> (30)
N/A 

>  <Target> (30)
HIF

>  <Form> (30)
Free Base

>  <CAS> (30)
808118-40-3

>  <URL> (30)
http://www.selleckchem.com/products/fg-4592.html

$$$$
AS-703026.cdx
csChFnd80/10282012012D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (31)
296

>  <Formula> (31)
C15H15FIN3O3

>  <MolWeight> (31)
431.2007732

>  <Cat> (31)
S1475

>  <Name> (31)
Pimasertib (AS-703026)

>  <Synonyms> (31)
MSC1936369B, SAR 245509

>  <Target> (31)
MEK 

>  <Form> (31)
Free Base

>  <CAS> (31)
1236699-92-5

>  <URL> (31)
http://www.selleckchem.com/products/AS703026.html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (32)
310

>  <Formula> (32)
C22H29FO5

>  <MolWeight> (32)
392.4610632

>  <Cat> (32)
S1500

>  <Name> (32)
Betamethasone (Celestone)

>  <Synonyms> (32)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (32)
Glucocorticoid Receptor

>  <Form> (32)
Free Base

>  <CAS> (32)
378-44-9

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

$$$$
P529.cdx
csChFnd80/10282012012D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (33)
317

>  <Formula> (33)
C24H22O6

>  <MolWeight> (33)
406.42788

>  <Cat> (33)
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
csChFnd80/10282012012D

 43 47  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (34)
318

>  <Formula> (34)
C31H29N5O6S

>  <MolWeight> (34)
599.65686

>  <Cat> (34)
S1523

>  <Name> (34)
XL765

>  <Synonyms> (34)
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#

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (39)
344

>  <Formula> (39)
C20H20ClN3

>  <MolWeight> (39)
337.8459

>  <Cat> (39)
S1558

>  <Name> (39)
AT7867

>  <Synonyms> (39)
N/A

>  <Target> (39)
Akt, S6 kinase

>  <Form> (39)
Free Base

>  <CAS> (39)
857531-00-1

>  <URL> (39)
http://www.selleckchem.com/products/AT7867.html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (40)
353

>  <Formula> (40)
C31H37N5O3

>  <MolWeight> (40)
527.65718

>  <Cat> (40)
S1574

>  <Name> (40)
BIRB 796 (Doramapimod)

>  <Synonyms> (40)
N/A

>  <Target> (40)
p38 MAPK

>  <Form> (40)
Free Base

>  <CAS> (40)
285983-48-4

>  <URL> (40)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/10282012012D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
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M  END
>  <Mol_ID> (41)
369

>  <Formula> (41)
C8H5F3N2OS

>  <MolWeight> (41)
234.1983096

>  <Cat> (41)
S1614

>  <Name> (41)
Riluzole (Rilutek)

>  <Synonyms> (41)
PK-26124, RP-54274, Rilutek

>  <Target> (41)
Sodium Channel

>  <Form> (41)
Free Base

>  <CAS> (41)
1744-22-5

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

$$$$
FERNISONE (prednisone).cdx
csChFnd80/10282012012D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  4  7  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
  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
 10 22  1  6  0  0  0
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 12 24  1  1  0  0  0
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 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (42)
373

>  <Formula> (42)
C21H26O5

>  <MolWeight> (42)
358.42814

>  <Cat> (42)
S1622

>  <Name> (42)
Prednisone (Adasone)

>  <Synonyms> (42)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (42)
Glucocorticoid Receptor

>  <Form> (42)
Free Base

>  <CAS> (42)
19420

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

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/10282012012D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    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
  6  7  1  0  0  0  0
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  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (43)
377

>  <Formula> (43)
C12H9N3O5S

>  <MolWeight> (43)
307.28196

>  <Cat> (43)
S1627

>  <Name> (43)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (43)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (43)
Others

>  <Form> (43)
Free Base

>  <CAS> (43)
55981-09-4

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

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/10282012012D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    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
   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
   11.4563    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
    7.6119    7.0226    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
 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> (44)
378

>  <Formula> (44)
C24H31FO6

>  <MolWeight> (44)
434.4977432

>  <Cat> (44)
S1628

>  <Name> (44)
Triamcinolone Acetonide

>  <Synonyms> (44)
Azmacort

>  <Target> (44)
Glucocorticoid Receptor

>  <Form> (44)
Free Base

>  <CAS> (44)
76-25-5 

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

$$$$
Artemisinin.cdx
csChFnd80/10282012012D

 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> (45)
390

>  <Formula> (45)
C15H22O5

>  <MolWeight> (45)
282.33218

>  <Cat> (45)
S1282

>  <Name> (45)
Artemisinin

>  <Synonyms> (45)
Qinghaosu

>  <Target> (45)
Antifection

>  <Form> (45)
Free Base

>  <CAS> (45)
63968-64-9

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

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/10282012012D

 35 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  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
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  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
    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
    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> (46)
403

>  <Formula> (46)
C24H31ClO7

>  <MolWeight> (46)
466.95174

>  <Cat> (46)
S1669

>  <Name> (46)
Loteprednol etabonate

>  <Synonyms> (46)
Alrex, Lotemax

>  <Target> (46)
Glucocorticoid Receptor

>  <Form> (46)
Free Base

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

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

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/10282012012D

 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> (47)
409

>  <Formula> (47)
C10H20N2S4

>  <MolWeight> (47)
296.5392

>  <Cat> (47)
S1680

>  <Name> (47)
Disulfiram (Antabuse)

>  <Synonyms> (47)
Antabuse, Antabus

>  <Target> (47)
Dehydrogenase

>  <Form> (47)
Free Base

>  <CAS> (47)
97-77-8

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

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/10282012012D

 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
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    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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
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   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
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  1  2  1  0  0  0  0
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 10  5  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
 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> (48)
412

>  <Formula> (48)
C28H37FO7

>  <MolWeight> (48)
504.5875832

>  <Cat> (48)
S1688

>  <Name> (48)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (48)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (48)
Glucocorticoid Receptor

>  <Form> (48)
Free Base

>  <CAS> (48)
5593-20-4

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

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/10282012012D

 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> (49)
413

>  <Formula> (49)
C22H28O5

>  <MolWeight> (49)
372.45472

>  <Cat> (49)
S1689

>  <Name> (49)
Betapar (Meprednisone)

>  <Synonyms> (49)
Betanisona

>  <Target> (49)
Glucocorticoid Receptor

>  <Form> (49)
Free Base

>  <CAS> (49)
1247-42-3

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

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/10282012012D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (50)
414

>  <Formula> (50)
C27H37FO6

>  <MolWeight> (50)
476.5774832

>  <Cat> (50)
S1690

>  <Name> (50)
Betamethasone valerate (Betnovate)

>  <Synonyms> (50)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (50)
Glucocorticoid Receptor

>  <Form> (50)
Free Base

>  <CAS> (50)
2152-44-5 

>  <URL> (50)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/10282012012D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (51)
419

>  <Formula> (51)
C21H30O5

>  <MolWeight> (51)
362.4599

>  <Cat> (51)
S1696

>  <Name> (51)
Hydrocortisone (Cortisol)

>  <Synonyms> (51)
Cortisol

>  <Target> (51)
Glucocorticoid Receptor

>  <Form> (51)
Free Base

>  <CAS> (51)
50-23-7

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

$$$$
DESOWEN (desonide).cdx
csChFnd80/10282012012D

 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
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 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (52)
420

>  <Formula> (52)
C24H32O6

>  <MolWeight> (52)
416.50728

>  <Cat> (52)
S1701

>  <Name> (52)
Desonide

>  <Synonyms> (52)
Locapred, Topifug, Tridesilon

>  <Target> (52)
Glucocorticoid Receptor

>  <Form> (52)
Free Base

>  <CAS> (52)
638-94-8

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/10282012012D

 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
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    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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  6  1  2  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
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
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 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
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 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> (53)
438

>  <Formula> (53)
C22H30O5

>  <MolWeight> (53)
374.4706

>  <Cat> (53)
S1733

>  <Name> (53)
Methylprednisolone

>  <Synonyms> (53)
Medrol, Solu-Medrol, Medrone

>  <Target> (53)
Glucocorticoid Receptor

>  <Form> (53)
Free Base

>  <CAS> (53)
83-43-2

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/10282012012D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (54)
448

>  <Formula> (54)
C50H46CaF2N2O8

>  <MolWeight> (54)
880.9836464

>  <Cat> (54)
S1759

>  <Name> (54)
Pitavastatin calcium (Livalo)

>  <Synonyms> (54)
Livalo

>  <Target> (54)
HMG-CoA Reductase

>  <Form> (54)
Calcium salt

>  <CAS> (54)
147526-32-7

>  <URL> (54)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/10282012012D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (55)
463

>  <Formula> (55)
C25H38O5

>  <MolWeight> (55)
418.56622

>  <Cat> (55)
S1792

>  <Name> (55)
Simvastatin (Zocor)

>  <Synonyms> (55)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (55)
HMG-CoA Reductase

>  <Form> (55)
Free Base

>  <CAS> (55)
79902-63-9

>  <URL> (55)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
CTEP.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (56)
473

>  <Formula> (56)
C19H13ClF3N3O

>  <MolWeight> (56)
391.7742296

>  <Cat> (56)
S2861

>  <Name> (56)
CTEP (RO4956371)

>  <Synonyms> (56)
N/A

>  <Target> (56)
GluR

>  <Form> (56)
Free Base

>  <CAS> (56)
871362-31-1

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

$$$$
clemastine fumarate.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (57)
479

>  <Formula> (57)
C25H30ClNO5

>  <MolWeight> (57)
459.9624

>  <Cat> (57)
S1847

>  <Name> (57)
Clemastine Fumarate

>  <Synonyms> (57)
Tavist, Agasten 

>  <Target> (57)
Histamine Receptor

>  <Form> (57)
Fumarate

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

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

$$$$
Methylthiouracil.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (58)
481

>  <Formula> (58)
C5H6N2OS

>  <MolWeight> (58)
142.17894

>  <Cat> (58)
S3138

>  <Name> (58)
Methylthiouracil

>  <Synonyms> (58)
N/A

>  <Target> (58)
Others

>  <Form> (58)
Free Base

>  <CAS> (58)
20547

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

$$$$
AZ628.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (59)
549

>  <Formula> (59)
C27H25N5O2

>  <MolWeight> (59)
451.5197

>  <Cat> (59)
S2746

>  <Name> (59)
AZ628

>  <Synonyms> (59)
N/A

>  <Target> (59)
Raf 

>  <Form> (59)
Free Base

>  <CAS> (59)
878739-06-1

>  <URL> (59)
http://www.selleckchem.com/products/az628.html

$$$$
NVP-BGT226.cdx
csChFnd80/10282012012D

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433967-28-3

>  <URL> (64)
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Transferase

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Free Base

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193275-84-2

>  <URL> (65)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Sirtinol.cdx
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Sirtuin 

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Free Base

>  <CAS> (66)
410536-97-9

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

$$$$
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Akt 

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>  <CAS> (67)
1001264-89-6

>  <URL> (67)
http://www.selleckchem.com/products/gdc-0068.html

$$$$
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M  END
>  <Mol_ID> (68)
615

>  <Formula> (68)
C23H20F3N5O2S2

>  <MolWeight> (68)
519.5624096

>  <Cat> (68)
S2807

>  <Name> (68)
Dabrafenib (GSK2118436)

>  <Synonyms> (68)
N/A 

>  <Target> (68)
Raf

>  <Form> (68)
Free Base

>  <CAS> (68)
1195765-45-7

>  <URL> (68)
http://www.selleckchem.com/products/dabrafenib-gsk2118436a.html

$$$$
Torin 2.cdx
csChFnd80/10282012012D

 32 36  0  0  0  0  0  0  0  0999 V2000
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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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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  1 16  1  0  0  0  0
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 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (69)
617

>  <Formula> (69)
C24H15F3N4O

>  <MolWeight> (69)
432.3973096

>  <Cat> (69)
S2817

>  <Name> (69)
Torin 2

>  <Synonyms> (69)
N/A 

>  <Target> (69)
mTOR

>  <Form> (69)
Free Base

>  <CAS> (69)
1223001-51-1

>  <URL> (69)
http://www.selleckchem.com/products/torin-2.html

$$$$
Pravastatin sodium.cdx
csChFnd80/10282012012D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    2.8073    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
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 10 14  1  1  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
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 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (70)
622

>  <Formula> (70)
C23H35NaO7

>  <MolWeight> (70)
446.50957

>  <Cat> (70)
S3036

>  <Name> (70)
Pravastatin sodium

>  <Synonyms> (70)
Selektine 

>  <Target> (70)
HMG-CoA Reductase

>  <Form> (70)
Free Base

>  <CAS> (70)
81131-70-6

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

$$$$
Quercetin.cdx
csChFnd80/10282012012D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 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
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 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> (71)
625

>  <Formula> (71)
C15H10O7

>  <MolWeight> (71)
302.2357

>  <Cat> (71)
S2391

>  <Name> (71)
Quercetin (Sophoretin)

>  <Synonyms> (71)
Meletin, Quercetine

>  <Target> (71)
PI3K, PKC, Src, Sirtuin

>  <Form> (71)
Free Base

>  <CAS> (71)
117-39-5

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

$$$$
Salidroside.cdx
csChFnd80/10282012012D

 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
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    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  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> (72)
629

>  <Formula> (72)
C14H20O7

>  <MolWeight> (72)
300.3044

>  <Cat> (72)
S2396

>  <Name> (72)
Salidroside (Rhodioloside)

>  <Synonyms> (72)
Rhodioloside

>  <Target> (72)
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10338-51-9

>  <URL> (72)
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927880-90-8

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mTOR

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1092351-67-1

>  <URL> (75)
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 18 12  1  0  0  0  0
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 14 23  1  6  0  0  0
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 25 26  2  0  0  0  0
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 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (77)
690

>  <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
csChFnd80/10282012012D

 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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    6.1728    3.3895    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  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  0  0  0  0
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  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (78)
691

>  <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

$$$$
MPEP.cdx
csChFnd80/10282012012D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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  5  7  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (79)
702

>  <Formula> (79)
C14H11N

>  <MolWeight> (79)
193.24384

>  <Cat> (79)
S2809

>  <Name> (79)
MPEP

>  <Synonyms> (79)
N/A 

>  <Target> (79)
GluR

>  <Form> (79)
Free Base

>  <CAS> (79)
96206-92-7

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

$$$$
Chlorogenic acid.cdx
csChFnd80/10282012012D

 25 26  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  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  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  2  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
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    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    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
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (80)
711

>  <Formula> (80)
C16H18O9

>  <MolWeight> (80)
354.30872

>  <Cat> (80)
S2280

>  <Name> (80)
Chlorogenic acid

>  <Synonyms> (80)
N/A

>  <Target> (80)
Others

>  <Form> (80)
Free Base

>  <CAS> (80)
327-97-9

>  <URL> (80)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Fisetin.cdx
csChFnd80/10282012012D

 21 23  0  0  0  0  0  0  0  0999 V2000
    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
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  1  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  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (81)
723

>  <Formula> (81)
C15H10O6

>  <MolWeight> (81)
286.2363

>  <Cat> (81)
S2298

>  <Name> (81)
Fisetin (Fustel)

>  <Synonyms> (81)
Fustel, Viset

>  <Target> (81)
Sirtuin

>  <Form> (81)
Free Base

>  <CAS> (81)
528-48-3

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

$$$$
Honokiol.cdx
csChFnd80/10282012012D

 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
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    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12  7  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (82)
733

>  <Formula> (82)
C18H18O2

>  <MolWeight> (82)
266.33432

>  <Cat> (82)
S2310

>  <Name> (82)
Honokiol

>  <Synonyms> (82)
N/A

>  <Target> (82)
Akt, MEK

>  <Form> (82)
Free Base

>  <CAS> (82)
35354-74-6

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

$$$$
Oridonin.cdx
csChFnd80/10282012012D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  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
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  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
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 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
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  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> (83)
752

>  <Formula> (83)
C20H28O6

>  <MolWeight> (83)
364.43272

>  <Cat> (83)
S2335

>  <Name> (83)
Oridonin (Isodonol)

>  <Synonyms> (83)
Isodonol

>  <Target> (83)
Others

>  <Form> (83)
Free Base

>  <CAS> (83)
28957-04-2

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

$$$$
Parthenolide.cdx
csChFnd80/10282012012D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (84)
757

>  <Formula> (84)
C15H20O3

>  <MolWeight> (84)
248.3175

>  <Cat> (84)
S2341

>  <Name> (84)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (84)
N/A 

>  <Target> (84)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (84)
Free Base

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

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

$$$$
Phloretin.cdx
csChFnd80/10282012012D

 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
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    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
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    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
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  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
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 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (85)
758

>  <Formula> (85)
C15H14O5

>  <MolWeight> (85)
274.26866

>  <Cat> (85)
S2342

>  <Name> (85)
Phloretin

>  <Synonyms> (85)
Dihydronaringenin

>  <Target> (85)
SGLT

>  <Form> (85)
Free Base

>  <CAS> (85)
60-82-2

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

$$$$
Phlorizin.cdx
csChFnd80/10282012012D

 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
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   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
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   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 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
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  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> (86)
759

>  <Formula> (86)
C21H24O10

>  <MolWeight> (86)
436.40926

>  <Cat> (86)
S2343

>  <Name> (86)
Phlorizin (Phloridzin)

>  <Synonyms> (86)
Phlorhizin, Phlorizoside 

>  <Target> (86)
SGLT

>  <Form> (86)
Free Base

>  <CAS> (86)
60-81-1

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

$$$$
Dihydromyricetin.cdx
csChFnd80/10282012012D

 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
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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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> (87)
767

>  <Formula> (87)
C15H12O8

>  <MolWeight> (87)
320.25098

>  <Cat> (87)
S2399

>  <Name> (87)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (87)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (87)
Others

>  <Form> (87)
Free Base

>  <CAS> (87)
27200-12-0

>  <URL> (87)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sophocarpine.cdx
csChFnd80/10282012012D

 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> (88)
770

>  <Formula> (88)
C15H22N2O

>  <MolWeight> (88)
246.34798

>  <Cat> (88)
S2405

>  <Name> (88)
Sophocarpine

>  <Synonyms> (88)
N/A

>  <Target> (88)
Others

>  <Form> (88)
Free Base

>  <CAS> (88)
6483-15-4

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

$$$$
Chrysophanic acid.cdx
csChFnd80/10282012012D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (89)
771

>  <Formula> (89)
C15H10O4

>  <MolWeight> (89)
254.2375

>  <Cat> (89)
S2406

>  <Name> (89)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (89)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (89)
EGFR, mTOR

>  <Form> (89)
Free Base

>  <CAS> (89)
481-74-3

>  <URL> (89)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/10282012012D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (90)
776

>  <Formula> (90)
C18H29ClN2O

>  <MolWeight> (90)
324.88866

>  <Cat> (90)
S2454

>  <Name> (90)
Bupivacaine hydrochloride (Marcain)

>  <Synonyms> (90)
Marcain, Marcaine, Sensorcaine, Vivacaine 

>  <Target> (90)
Sodium Channel

>  <Form> (90)
Hydrochloride

>  <CAS> (90)
18010-40-7

>  <URL> (90)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Fenbendazole.cdx
csChFnd80/10282012012D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (91)
787

>  <Formula> (91)
C15H13N3O2S

>  <MolWeight> (91)
299.34762

>  <Cat> (91)
S2468

>  <Name> (91)
Fenbendazole (Panacur)

>  <Synonyms> (91)
 Panacur, Safe-Guard

>  <Target> (91)
Antifection

>  <Form> (91)
Free Base

>  <CAS> (91)
43210-67-9

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

$$$$
GSK2126458.cdx
csChFnd80/10282012012D

 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
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (92)
812

>  <Formula> (92)
C25H17F2N5O3S

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Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (92)
N/A 

>  <Target> (92)
PI3K, mTOR

>  <Form> (92)
Free Base

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

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

$$$$
Phenformin hydrochloride.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (93)
852

>  <Formula> (93)
C10H16ClN5

>  <MolWeight> (93)
241.72054

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S2542

>  <Name> (93)
Phenformin hydrochloride 

>  <Synonyms> (93)
N/A

>  <Target> (93)
AMPK

>  <Form> (93)
Hydrochloride 

>  <CAS> (93)
834-28-6

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

$$$$
OSI-027.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (94)
857

>  <Formula> (94)
C21H22N6O3

>  <MolWeight> (94)
406.43778

>  <Cat> (94)
S2624

>  <Name> (94)
OSI-027

>  <Synonyms> (94)
N/A 

>  <Target> (94)
mTOR

>  <Form> (94)
Free Base

>  <CAS> (94)
936890-98-1

>  <URL> (94)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/10282012012D

 24 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (95)
858

>  <Formula> (95)
C17H17N7

>  <MolWeight> (95)
319.36378

>  <Cat> (95)
S2622

>  <Name> (95)
PP-121

>  <Synonyms> (95)
N/A

>  <Target> (95)
DNA-PK, mTOR, PDGF

>  <Form> (95)
Free Base

>  <CAS> (95)
1092788-83-4

>  <URL> (95)
http://www.selleckchem.com/products/PP121.html

$$$$
Cortisone acetate.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (96)
865

>  <Formula> (96)
C23H30O6

>  <MolWeight> (96)
402.4807

>  <Cat> (96)
S2559

>  <Name> (96)
Cortisone acetate (Cortone)

>  <Synonyms> (96)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (96)
Glucocorticoid Receptor

>  <Form> (96)
Free Base

>  <CAS> (96)
18357

>  <URL> (96)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
CCT128930.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (101)
904

>  <Formula> (101)
C21H27N7O3

>  <MolWeight> (101)
425.48418

>  <Cat> (101)
S1113

>  <Name> (101)
GSK690693

>  <Synonyms> (101)
N/A

>  <Target> (101)
Akt

>  <Form> (101)
Free Base

>  <CAS> (101)
937174-76-0

>  <URL> (101)
http://www.selleckchem.com/products/GSK690693.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (102)
905

>  <Formula> (102)
C26H32F2O7

>  <MolWeight> (102)
494.5248864

>  <Cat> (102)
S2608

>  <Name> (102)
Fluocinonide (Vanos)

>  <Synonyms> (102)
Fluonex, Lidex, Lidex-E, Lonide, Lyderm 

>  <Target> (102)
Glucocorticoid Receptor

>  <Form> (102)
Free Base

>  <CAS> (102)
356-12-7

>  <URL> (102)
http://www.selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
Prednisolone acetate.cdx
csChFnd80/10282012012D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (103)
910

>  <Formula> (103)
C23H30O6

>  <MolWeight> (103)
402.4807

>  <Cat> (103)
S2570

>  <Name> (103)
Prednisolone acetate (Omnipred)

>  <Synonyms> (103)
Omnipred

>  <Target> (103)
Glucocorticoid Receptor

>  <Form> (103)
Free Base

>  <CAS> (103)
52-21-1

>  <URL> (103)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Clinofbrate.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (108)
935

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>  <Synonyms> (108)
N/A 

>  <Target> (108)
mTOR, PI3K

>  <Form> (108)
Free Base

>  <CAS> (108)
1032754-93-0

>  <URL> (108)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
INK 128.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (109)
948

>  <Formula> (109)
C15H15N7O

>  <MolWeight> (109)
309.3259

>  <Cat> (109)
S2811

>  <Name> (109)
INK 128 (MLN0128)

>  <Synonyms> (109)
N/A 

>  <Target> (109)
mTOR 

>  <Form> (109)
Free Base

>  <CAS> (109)
1224844-38-5

>  <URL> (109)
http://www.selleckchem.com/products/ink128.html

$$$$
PF-04691502.cdx
csChFnd80/10282012012D

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C22H27N5O4

>  <MolWeight> (110)
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>  <Cat> (110)
S2743

>  <Name> (110)
PF-04691502

>  <Synonyms> (110)
N/A

>  <Target> (110)
mTOR, PI3K, Akt

>  <Form> (110)
Free Base

>  <CAS> (110)
1013101-36-4 

>  <URL> (110)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Fluticasone propionate.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (111)
965

>  <Formula> (111)
C25H31F3O5S

>  <MolWeight> (111)
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>  <Cat> (111)
S1992

>  <Name> (111)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (111)
N/A 

>  <Target> (111)
Glucocorticoid Receptor

>  <Form> (111)
Free Base

>  <CAS> (111)
80474-14-2

>  <URL> (111)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Mometasone furoate.cdx
csChFnd80/10282012012D

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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 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> (112)
970

>  <Formula> (112)
C27H30Cl2O6

>  <MolWeight> (112)
521.4295

>  <Cat> (112)
S1987

>  <Name> (112)
Mometasone furoate

>  <Synonyms> (112)
N/A

>  <Target> (112)
Glucocorticoid Receptor

>  <Form> (112)
Furoate

>  <CAS> (112)
83919-23-7

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

$$$$
Clobetasol propionate.cdx
csChFnd80/10282012012D

 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
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    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
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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
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    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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> (113)
990

>  <Formula> (113)
C25H32ClFO5

>  <MolWeight> (113)
466.9699832

>  <Cat> (113)
S2584

>  <Name> (113)
Clobetasol propionate

>  <Synonyms> (113)
N/A

>  <Target> (113)
Glucocorticoid Receptor

>  <Form> (113)
Free Base

>  <CAS> (113)
25122-46-7

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

$$$$
Genipin.cdx
csChFnd80/10282012012D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (114)
1003

>  <Formula> (114)
C11H14O5

>  <MolWeight> (114)
226.22586

>  <Cat> (114)
S2412

>  <Name> (114)
Genipin

>  <Synonyms> (114)
N/A

>  <Target> (114)
Others

>  <Form> (114)
Free Base

>  <CAS> (114)
6902-77-8

>  <URL> (114)
http://www.selleckchem.com/products/genipin.html

$$$$
Paeoniflorin.cdx
csChFnd80/10282012012D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.0593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    6.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9709    8.2263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5786    8.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8041    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    9.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    5.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    8.0260    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
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 13  9  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 13  1  0  0  0  0
 14 24  1  1  0  0  0
 18 25  1  1  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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 15 34  1  1  0  0  0
 27 35  2  0  0  0  0
 17 36  1  6  0  0  0
 19 36  1  6  0  0  0
M  END
>  <Mol_ID> (115)
1008

>  <Formula> (115)
C23H28O11

>  <MolWeight> (115)
480.46182

>  <Cat> (115)
S2410

>  <Name> (115)
Paeoniflorin

>  <Synonyms> (115)
N/A

>  <Target> (115)
Others

>  <Form> (115)
Free Base

>  <CAS> (115)
23180-57-6 

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

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/10282012012D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (116)
1030

>  <Formula> (116)
C14H22N2O

>  <MolWeight> (116)
234.33728

>  <Cat> (116)
S1357

>  <Name> (116)
Lidocaine (Alphacaine)

>  <Synonyms> (116)
Alphacaine, Xylocaine, lignocaine

>  <Target> (116)
Histamine Receptor

>  <Form> (116)
Free Base

>  <CAS> (116)
137-58-6

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

$$$$
ADX47273.cdx
csChFnd80/10282012012D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.2000    0.0000 F   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
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    7.9746    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   12.2849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 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  9  1  0  0  0  0
 14 16  1  1  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (117)
1033

>  <Formula> (117)
C20H17F2N3O2

>  <MolWeight> (117)
369.3646864

>  <Cat> (117)
S2690

>  <Name> (117)
ADX-47273

>  <Synonyms> (117)
N/A 

>  <Target> (117)
GluR

>  <Form> (117)
Free Base

>  <CAS> (117)
851881-60-2

>  <URL> (117)
http://www.selleckchem.com/products/adx-47273.html

$$$$
Sodium salicylate.cdx
csChFnd80/10282012012D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (118)
1036

>  <Formula> (118)
C7H6NaO3

>  <MolWeight> (118)
161.11051

>  <Cat> (118)
S3137

>  <Name> (118)
Sodium salicylate

>  <Synonyms> (118)
N/A 

>  <Target> (118)
NF-¦ÊB

>  <Form> (118)
sodium salt

>  <CAS> (118)
54-21-7

>  <URL> (118)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/10282012012D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    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
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  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (119)
1100

>  <Formula> (119)
C28H37ClO7

>  <MolWeight> (119)
521.04218

>  <Cat> (119)
S3078

>  <Name> (119)
Beclomethasone dipropionate 

>  <Synonyms> (119)
Beclometasone dipropionate

>  <Target> (119)
Glucocorticoid Receptor

>  <Form> (119)
Free Base

>  <CAS> (119)
1327543

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

$$$$
Pircetam.cdx
csChFnd80/10282012012D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (120)
1102

>  <Formula> (120)
C6H10N2O2

>  <MolWeight> (120)
142.1558

>  <Cat> (120)
S3070

>  <Name> (120)
Piracetam

>  <Synonyms> (120)
N/A

>  <Target> (120)
GluR

>  <Form> (120)
Free Base

>  <CAS> (120)
7491-74-9

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

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/10282012012D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (121)
1107

>  <Formula> (121)
C9H10O3

>  <MolWeight> (121)
166.1739

>  <Cat> (121)
S2425

>  <Name> (121)
Apocynin (Acetovanillone)

>  <Synonyms> (121)
N/A

>  <Target> (121)
NADPH oxidase

>  <Form> (121)
Free Base

>  <CAS> (121)
498-02-2

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

$$$$
VU 0364770.cdx
csChFnd80/10282012012D

 16 17  0  0  0  0  0  0  0  0999 V2000
    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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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  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
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  7  8  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (122)
1117

>  <Formula> (122)
C12H9ClN2O

>  <MolWeight> (122)
232.66566

>  <Cat> (122)
S2862

>  <Name> (122)
VU 0364770

>  <Synonyms> (122)
N/A

>  <Target> (122)
GluR

>  <Form> (122)
Free Base

>  <CAS> (122)
61350-00-3

>  <URL> (122)
http://www.selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/10282012012D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.8488    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0613    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4777    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0106    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0152    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5231    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8754    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8231    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (123)
1119

>  <Formula> (123)
C16H32Br2N2

>  <MolWeight> (123)
412.24668

>  <Cat> (123)
S2860

>  <Name> (123)
IEM 1754 dihydrobroMide

>  <Synonyms> (123)
N/A

>  <Target> (123)
5-HT Receptor

>  <Form> (123)
DihydrobroMide

>  <CAS> (123)
162831-31-4

>  <URL> (123)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
VU 0361737.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (124)
1128

>  <Formula> (124)
C13H11ClN2O2

>  <MolWeight> (124)
262.69164

>  <Cat> (124)
S2892

>  <Name> (124)
VU 0361737

>  <Synonyms> (124)
N/A

>  <Target> (124)
GluR

>  <Form> (124)
Free Base

>  <CAS> (124)
1161205-04-4

>  <URL> (124)
http://www.selleckchem.com/products/vu-0361737.html

$$$$
BI-D1870.cdx
csChFnd80/10282012012D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (125)
1130

>  <Formula> (125)
C19H23F2N5O2

>  <MolWeight> (125)
391.4150264

>  <Cat> (125)
S2843

>  <Name> (125)
BI-D1870

>  <Synonyms> (125)
N/A

>  <Target> (125)
S6 Kinase

>  <Form> (125)
Free Base

>  <CAS> (125)
501437-28-1

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

$$$$
IOX2.cdx
csChFnd80/10282012012D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (126)
1159

>  <Formula> (126)
C19H16N2O5

>  <MolWeight> (126)
352.34074

>  <Cat> (126)
S2919

>  <Name> (126)
IOX2

>  <Synonyms> (126)
N/A

>  <Target> (126)
HIF

>  <Form> (126)
Free Base

>  <CAS> (126)
931398-72-0

>  <URL> (126)
http://www.selleckchem.com/products/iox2.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/10282012012D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (127)
1195

>  <Formula> (127)
C24H36O5

>  <MolWeight> (127)
404.53964

>  <Cat> (127)
S2061

>  <Name> (127)
Lovastatin (Mevacor)

>  <Synonyms> (127)
N/A

>  <Target> (127)
HMG-CoA Reductase

>  <Form> (127)
Free Base

>  <CAS> (127)
75330-75-5

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

$$$$
Atorvastatin calcium.cdx
csChFnd80/10282012012D

 83 88  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (128)
1203

>  <Formula> (128)
C66H68CaF2N4O10

>  <MolWeight> (128)
1155.3417264

>  <Cat> (128)
S2077

>  <Name> (128)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (128)
N/A

>  <Target> (128)
HMG-CoA Reductase

>  <Form> (128)
Calcium 

>  <CAS> (128)
134523-03-8

>  <URL> (128)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (129)
1222

>  <Formula> (129)
C24H30F2O6

>  <MolWeight> (129)
452.4882064

>  <Cat> (129)
S2470

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

>  <Synonyms> (129)
Flucort-N

>  <Target> (129)
Glucocorticoid Receptor

>  <Form> (129)
Free Base

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

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

$$$$
Pifithrin-¦Á.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (130)
1245

>  <Formula> (130)
C16H19BrN2OS

>  <MolWeight> (130)
367.30386

>  <Cat> (130)
S2929

>  <Name> (130)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (130)
N/A

>  <Target> (130)
p53

>  <Form> (130)
HBr

>  <CAS> (130)
63208-82-2

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

$$$$
aicar.cdx
csChFnd80/10282012012D

 18 19  0  0  0  0  0  0  0  0999 V2000
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C9H14N4O5

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AICAR (Acadesine)

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AICAR, AICA-riboside

>  <Target> (131)
AMPK

>  <Form> (131)
Free Base

>  <CAS> (131)
2627-69-2

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

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1260

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C19H21F3N6

>  <MolWeight> (132)
390.4054496

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S2163

>  <Name> (132)
PF-4708671

>  <Synonyms> (132)
PF-04708671

>  <Target> (132)
S6 Kinase

>  <Form> (132)
Free Base

>  <CAS> (132)
1255517-76-0

>  <URL> (132)
http://www.selleckchem.com/products/pf-4708671.html

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SL327.cdx
csChFnd80/10282012012D

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SL327

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MEK

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Free Base

>  <CAS> (133)
305350-87-2

>  <URL> (133)
http://www.selleckchem.com/products/SL327.html

$$$$
flumethasone.cdx
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1407

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C22H28F2O5

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>  <Name> (134)
Flumethasone

>  <Synonyms> (134)
N/A

>  <Target> (134)
Glucocorticoid Receptor

>  <Form> (134)
Free Base

>  <CAS> (134)
2135-17-3

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

$$$$
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1433

>  <Formula> (135)
C24H31FO5

>  <MolWeight> (135)
418.4983432

>  <Cat> (135)
S4228

>  <Name> (135)
Fluorometholone Acetate

>  <Synonyms> (135)
N/A

>  <Target> (135)
Glucocorticoid Receptor

>  <Form> (135)
Free Base

>  <CAS> (135)
694485

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

$$$$
mevastatin.cdx
csChFnd80/10282012012D

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 18  8  1  0  0  0  0
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 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (136)
1436

>  <Formula> (136)
C23H34O5

>  <MolWeight> (136)
390.51306

>  <Cat> (136)
S4223

>  <Name> (136)
Mevastatin

>  <Synonyms> (136)
N/A

>  <Target> (136)
HMG-CoA Reductase

>  <Form> (136)
Free Base

>  <CAS> (136)
73573-88-3

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

$$$$
Latrepirdine.cdx
csChFnd80/10282012012D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (137)
1456

>  <Formula> (137)
C21H27Cl2N3

>  <MolWeight> (137)
392.36518

>  <Cat> (137)
S1245

>  <Name> (137)
Latrepirdine 2HCl

>  <Synonyms> (137)
Dimebolin

>  <Target> (137)
GluR

>  <Form> (137)
Dihydrochloride

>  <CAS> (137)
97657-92-6

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

$$$$
untitled.cdx
csChFnd80/10282012012D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (138)
1463

>  <Formula> (138)
C13H16N6O4

>  <MolWeight> (138)
320.30394

>  <Cat> (138)
S1117

>  <Name> (138)
Triciribine

>  <Synonyms> (138)
N/A

>  <Target> (138)
Akt

>  <Form> (138)
Free Base

>  <CAS> (138)
35943-35-2

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

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/10282012012D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (139)
1465

>  <Formula> (139)
C8H7NO2S

>  <MolWeight> (139)
181.21168

>  <Cat> (139)
S2930

>  <Name> (139)
Pifithrin-¦Ì

>  <Synonyms> (139)
NSC 303580, PFT¦Ì

>  <Target> (139)
p53

>  <Form> (139)
Free Base

>  <CAS> (139)
64984-31-2

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

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/10282012012D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (140)
1474

>  <Formula> (140)
C21H28O5

>  <MolWeight> (140)
360.44402

>  <Cat> (140)
S1737

>  <Name> (140)
Prednisolone

>  <Synonyms> (140)
Decaprednil, Predonine

>  <Target> (140)
Glucocorticoid Receptor

>  <Form> (140)
Free Base

>  <CAS> (140)
50-24-8

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

$$$$
Tenovin-6 HCl.cdx
csChFnd80/10282012012D

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Tenovin-6

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p53,Sirtuin

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$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/10282012012D

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MEK

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Free Base

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923032-37-5

>  <URL> (142)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Dicoumarol.cdx
csChFnd80/10282012012D

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Dicoumarol

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Dicumarol

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Others

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Free Base

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66-76-2

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

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (144)
1534

>  <Formula> (144)
C44H69NO12

>  <MolWeight> (144)
804.01816

>  <Cat> (144)
S5003

>  <Name> (144)
Tacrolimus (FK506)

>  <Synonyms> (144)
FR900506

>  <Target> (144)
mTOR

>  <Form> (144)
Free Base

>  <CAS> (144)
104987-11-3

>  <URL> (144)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (145)
1535

>  <Formula> (145)
C44H54CaF2N6O12S2

>  <MolWeight> (145)
1001.1373664

>  <Cat> (145)
S2169

>  <Name> (145)
Rosuvastatin Calcium

>  <Synonyms> (145)
ZD4522

>  <Target> (145)
HMG-CoA Reductase

>  <Form> (145)
Calcium salt

>  <CAS> (145)
147098-20-2

>  <URL> (145)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (146)
1537

>  <Formula> (146)
C56H87NO16

>  <MolWeight> (146)
1030.28708

>  <Cat> (146)
S1044

>  <Name> (146)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (146)
N/A

>  <Target> (146)
mTOR

>  <Form> (146)
Free Base

>  <CAS> (146)
162635-04-3

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

$$$$
PF-2341066.cdx
csChFnd80/10282012012D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 19  1  1  0  0  0  0
M  END
>  <Mol_ID> (147)
1549

>  <Formula> (147)
C21H22Cl2FN5O

>  <MolWeight> (147)
450.3366832

>  <Cat> (147)
S1068

>  <Name> (147)
Crizotinib (PF-02341066)

>  <Synonyms> (147)
N/A 

>  <Target> (147)
c-Met, ALK

>  <Form> (147)
Free Base

>  <CAS> (147)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (147)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
Acetylleucine.cdx
csChFnd80/10282012012D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8497    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (148)
1587

>  <Formula> (148)
C8H15NO3

>  <MolWeight> (148)
173.2096

>  <Cat> (148)
S4514

>  <Name> (148)
Acetylleucine

>  <Synonyms> (148)
N-acetyl-L-leucine

>  <Target> (148)
Others

>  <Form> (148)
Free Base

>  <CAS> (148)
99-15-0

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

$$$$
Aceglutamide.cdx
csChFnd80/10282012012D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (149)
1588

>  <Formula> (149)
C7H12N2O4

>  <MolWeight> (149)
188.18118

>  <Cat> (149)
S4512

>  <Name> (149)
Aceglutamide

>  <Synonyms> (149)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (149)
Others

>  <Form> (149)
Free Base

>  <CAS> (149)
2490-97-3

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

$$$$
Danthron.cdx
csChFnd80/10282012012D

 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
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    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
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    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
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 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> (150)
1594

>  <Formula> (150)
C14H8O4

>  <MolWeight> (150)
240.21092

>  <Cat> (150)
S4561

>  <Name> (150)
Danthron

>  <Synonyms> (150)
chrysazin, Antrapurol

>  <Target> (150)
Others

>  <Form> (150)
Free Base

>  <CAS> (150)
117-10-2

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

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/10282012012D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (151)
1689

>  <Formula> (151)
C14H23ClN2O

>  <MolWeight> (151)
270.79822

>  <Cat> (151)
S4667

>  <Name> (151)
Lidocaine hydrochloride

>  <Synonyms> (151)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (151)
Others

>  <Form> (151)
hydrochloride

>  <CAS> (151)
73-78-9

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

$$$$
S4716 Evans Blue.cdx
csChFnd80/10282012012D

 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
   23.7998    3.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7970    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6902    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2098    3.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0999    2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1900    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0930    7.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9840    3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9168    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (152)
1701

>  <Formula> (152)
C34H24N6Na4O14S4

>  <MolWeight> (152)
960.80524

>  <Cat> (152)
S4716

>  <Name> (152)
Evans Blue

>  <Synonyms> (152)
Direct Blue 53

>  <Target> (152)
GluR

>  <Form> (152)
sodium salt

>  <CAS> (152)
314-13-6

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

$$$$
S4711 Esculetin.cdx
csChFnd80/10282012012D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (153)
1702

>  <Formula> (153)
C9H6O4

>  <MolWeight> (153)
178.14154

>  <Cat> (153)
S4711

>  <Name> (153)
Esculetin

>  <Synonyms> (153)
Cichorigenin|Aesculetin

>  <Target> (153)
Others

>  <Form> (153)
Free Base

>  <CAS> (153)
305-01-1

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

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (154)
1721

>  <Formula> (154)
C36H30O16

>  <MolWeight> (154)
718.6138

>  <Cat> (154)
S4735

>  <Name> (154)
Salvianolic acid B

>  <Synonyms> (154)
Lithospermate B

>  <Target> (154)
Others

>  <Form> (154)
Free Base

>  <CAS> (154)
121521-90-2

>  <URL> (154)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/10282012012D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   10.4208    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    6.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    5.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  4 10  1  1  0  0  0
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  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
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  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
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 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
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  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (155)
1737

>  <Formula> (155)
C21H30O4

>  <MolWeight> (155)
346.4605

>  <Cat> (155)
S4752

>  <Name> (155)
Corticosterone

>  <Synonyms> (155)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (155)
Glucocorticoid Receptor

>  <Form> (155)
Free Base

>  <CAS> (155)
50-22-6

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

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/10282012012D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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    6.0623    4.9000    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
  1  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 24 15  1  6  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  1  1  0  0  0
  8 31  1  6  0  0  0
 25 32  1  1  0  0  0
 16 33  1  6  0  0  0
 27 34  1  6  0  0  0
 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (156)
1764

>  <Formula> (156)
C30H52O4

>  <MolWeight> (156)
476.73148

>  <Cat> (156)
S3617

>  <Name> (156)
(20S)-Protopanaxatriol

>  <Synonyms> (156)
g-PPT, 20(S)-APPT

>  <Target> (156)
GR,ER

>  <Form> (156)
free base

>  <CAS> (156)
34080-08-5

>  <URL> (156)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/10282012012D

 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> (157)
1852

>  <Formula> (157)
C6H14ClNO5

>  <MolWeight> (157)
215.63206

>  <Cat> (157)
S3694

>  <Name> (157)
Glucosamine hydrochloride

>  <Synonyms> (157)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (157)
Others

>  <Form> (157)
hydrochloride

>  <CAS> (157)
66-84-2

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

$$$$
S3824 Quercitrin.cdx
csChFnd80/10282012012D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   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
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  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    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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4870    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (158)
1896

>  <Formula> (158)
C21H20O11

>  <MolWeight> (158)
448.3769

>  <Cat> (158)
S3824

>  <Name> (158)
Quercitrin

>  <Synonyms> (158)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (158)
Others

>  <Form> (158)
free base

>  <CAS> (158)
522-12-3

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

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/10282012012D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (159)
1980

>  <Formula> (159)
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>  <MolWeight> (159)
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>  <Cat> (159)
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>  <Name> (159)
Astragaloside IV

>  <Synonyms> (159)
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>  <Target> (159)
Others

>  <Form> (159)
free base

>  <CAS> (159)
84687-43-4

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

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csChFnd80/10282012012D

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>  <Mol_ID> (160)
2008

>  <Formula> (160)
C35H28F3N5O2

>  <MolWeight> (160)
607.6243296

>  <Cat> (160)
S2827

>  <Name> (160)
Torin 1

>  <Synonyms> (160)
N/A 

>  <Target> (160)
mTOR

>  <Form> (160)
Free Base

>  <CAS> (160)
1222998-36-8

>  <URL> (160)
http://www.selleckchem.com/products/torin-1.html

$$$$
VU 0364439.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (161)
2021

>  <Formula> (161)
C18H13Cl2N3O3S

>  <MolWeight> (161)
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>  <Cat> (161)
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>  <Name> (161)
VU 0364439

>  <Synonyms> (161)
N/A

>  <Target> (161)
GluR

>  <Form> (161)
Free Base

>  <CAS> (161)
1246086-78-1

>  <URL> (161)
https://www.selleckchem.com/products/vu-0364439.html

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10058-F4.cdx
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>  <Formula> (162)
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>  <CAS> (162)
403811-55-2

>  <URL> (162)
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (163)
2049

>  <Formula> (163)
C27H31FN4O2

>  <MolWeight> (163)
462.5590432

>  <Cat> (163)
S7185

>  <Name> (163)
AGI-5198

>  <Synonyms> (163)
IDH-C35

>  <Target> (163)
Dehydrogenase

>  <Form> (163)
Free Base

>  <CAS> (163)
1355326-35-0

>  <URL> (163)
http://www.selleckchem.com/products/agi-5198.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/10282012012D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (164)
2113

>  <Formula> (164)
C10H7NO4

>  <MolWeight> (164)
205.16688

>  <Cat> (164)
S4774

>  <Name> (164)
Xanthurenic Acid

>  <Synonyms> (164)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (164)
mGlu2,mGlu3

>  <Form> (164)
free base

>  <CAS> (164)
59-00-7

>  <URL> (164)
http://www.selleckchem.com/products/xanthurenic-acid.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/10282012012D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  7 14  1  6  0  0  0
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 10 15  1  0  0  0  0
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 12 15  1  0  0  0  0
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  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (165)
2114

>  <Formula> (165)
C21H30O4

>  <MolWeight> (165)
346.4605

>  <Cat> (165)
S4775

>  <Name> (165)
Cortodoxone

>  <Synonyms> (165)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (165)
Glucocorticoid Receptor

>  <Form> (165)
free base

>  <CAS> (165)
152-58-9

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

$$$$
S4990 TBHQ.cdx
csChFnd80/10282012012D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  2  0  0  0  0
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  6  8  1  0  0  0  0
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  7 10  2  0  0  0  0
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (166)
2181

>  <Formula> (166)
C10H14O2

>  <MolWeight> (166)
166.21696

>  <Cat> (166)
S4990

>  <Name> (166)
TBHQ

>  <Synonyms> (166)
Tert-butylhydroquinone

>  <Target> (166)
Nrf2

>  <Form> (166)
free base

>  <CAS> (166)
1948-33-0

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

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/10282012012D

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (167)
2216

>  <Formula> (167)
C32H40O8

>  <MolWeight> (167)
552.6552

>  <Cat> (167)
S3832

>  <Name> (167)
Euphorbiasteroid

>  <Synonyms> (167)
Euphorbia factor L1

>  <Target> (167)
Others

>  <Form> (167)
free base

>  <CAS> (167)
28649-59-4

>  <URL> (167)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/10282012012D

 32 32  0  0  0  0  0  0  0  0999 V2000
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 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (168)
2260

>  <Formula> (168)
C25H36Cl2N2O3

>  <MolWeight> (168)
483.47094

>  <Cat> (168)
S5020

>  <Name> (168)
Tilorone dihydrochloride

>  <Synonyms> (168)
N/A

>  <Target> (168)
Anti-infection

>  <Form> (168)
dihydrochloride 

>  <CAS> (168)
27591-69-1

>  <URL> (168)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
GW 5074.cdx
csChFnd80/10282012012D

 21 23  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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  8  9  1  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (169)
2280

>  <Formula> (169)
C15H8Br2INO2

>  <MolWeight> (169)
520.94199

>  <Cat> (169)
S2872

>  <Name> (169)
GW5074

>  <Synonyms> (169)
N/A

>  <Target> (169)
Raf

>  <Form> (169)
free base

>  <CAS> (169)
220904-83-6

>  <URL> (169)
http://selleckchem.com/products/gw5074.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/10282012012D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  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> (170)
2289

>  <Formula> (170)
C21H18O12

>  <MolWeight> (170)
462.36042

>  <Cat> (170)
S3810

>  <Name> (170)
Scutellarin

>  <Synonyms> (170)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (170)
Others

>  <Form> (170)
free base

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

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

$$$$
untitled.cdx
csChFnd80/10282012012D

 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> (171)
2297

>  <Formula> (171)
C21H46NO4P

>  <MolWeight> (171)
407.568001

>  <Cat> (171)
S3056

>  <Name> (171)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (171)
N/A

>  <Target> (171)
Akt

>  <Form> (171)
Free Base

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

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

$$$$
Tenovin-1.cdx
csChFnd80/10282012012D

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2352

>  <Formula> (176)
C23H27ClO7

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Empagliflozin (BI10773)

>  <Synonyms> (176)
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>  <Target> (176)
SGLT

>  <Form> (176)
Free Base

>  <CAS> (176)
864070-44-0

>  <URL> (176)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

$$$$
GDC-0349.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (177)
2370

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C24H32N6O3

>  <MolWeight> (177)
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S8040

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GDC-0349

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RG7603

>  <Target> (177)
mTOR

>  <Form> (177)
Free Base

>  <CAS> (177)
1207360-89-1

>  <URL> (177)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
S1037.cdx
csChFnd80/10282012012D

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2385

>  <Formula> (178)
C25H52NO4P

>  <MolWeight> (178)
461.658441

>  <Cat> (178)
S1037

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

>  <Synonyms> (178)
NSC639966

>  <Target> (178)
Akt

>  <Form> (178)
Free Base

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

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

$$$$
D-glutamine.cdx
csChFnd80/10282012012D

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2388

>  <Formula> (179)
C5H10N2O3

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146.1445

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S1893

>  <Name> (179)
D-glutamine

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N/A

>  <Target> (179)
GluR

>  <Form> (179)
Free Base

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

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

$$$$
Ketoconazole.cdx
csChFnd80/10282012012D

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 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (180)
2396

>  <Formula> (180)
C26H28Cl2N4O4

>  <MolWeight> (180)
531.43092

>  <Cat> (180)
S1353

>  <Name> (180)
Ketoconazole

>  <Synonyms> (180)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (180)
P450

>  <Form> (180)
Free Base

>  <CAS> (180)
65277-42-1

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

$$$$
bms-707035.cdx
csChFnd80/10282012012D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 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
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (181)
2397

>  <Formula> (181)
C18H11N3O2S

>  <MolWeight> (181)
333.36384

>  <Cat> (181)
S1360

>  <Name> (181)
GSK1059615

>  <Synonyms> (181)
N/A

>  <Target> (181)
PI3K, mTOR

>  <Form> (181)
Free Base

>  <CAS> (181)
958852-01-2

>  <URL> (181)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/10282012012D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  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
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (182)
2421

>  <Formula> (182)
C24H30O6

>  <MolWeight> (182)
414.4914

>  <Cat> (182)
S1707

>  <Name> (182)
Eplerenone

>  <Synonyms> (182)
Inspra

>  <Target> (182)
Glucocorticoid Receptor

>  <Form> (182)
Free Base

>  <CAS> (182)
107724-20-9

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

$$$$
(-)-Huperzine A.cdx
csChFnd80/10282012012D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (183)
2435

>  <Formula> (183)
C15H18N2O

>  <MolWeight> (183)
242.31622

>  <Cat> (183)
S2251

>  <Name> (183)
(-)-Huperzine A (HupA)

>  <Synonyms> (183)
N/A

>  <Target> (183)
AChR & GluR

>  <Form> (183)
Free Base

>  <CAS> (183)
102518-79-6

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

$$$$
ly404039.cdx
csChFnd80/10282012012D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3124    2.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6439    1.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4668    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.9799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    5.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    4.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    1.8573    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  1  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  2 12  1  1  0  0  0
  1 13  1  1  0  0  0
  1 14  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  1  0  0  0
 14 18  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (184)
2443

>  <Formula> (184)
C7H9NO6S

>  <MolWeight> (184)
235.21446

>  <Cat> (184)
S6001

>  <Name> (184)
LY2140023 (LY404039)

>  <Synonyms> (184)
N/A 

>  <Target> (184)
GluR

>  <Form> (184)
Free Base

>  <CAS> (184)
635318-11-5

>  <URL> (184)
http://www.selleckchem.com/products/LY2140023(LY404039).html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/10282012012D

 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
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    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
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (185)
2447

>  <Formula> (185)
C5H10N2O3

>  <MolWeight> (185)
146.1445

>  <Cat> (185)
S1749

>  <Name> (185)
L-Glutamine

>  <Synonyms> (185)
N/A

>  <Target> (185)
Others

>  <Form> (185)
Free Base

>  <CAS> (185)
56-85-9

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

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/10282012012D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181    2.7854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (186)
2450

>  <Formula> (186)
C8H9ClN4

>  <MolWeight> (186)
196.63686

>  <Cat> (186)
S2562

>  <Name> (186)
Hydralazine hydrochloride

>  <Synonyms> (186)
Apresoline

>  <Target> (186)
Others

>  <Form> (186)
Hydrochloride

>  <CAS> (186)
304-20-1

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

$$$$
PK-1587.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (187)
2451

>  <Formula> (187)
C32H41N9O4

>  <MolWeight> (187)
615.72584

>  <Cat> (187)
S2628

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

>  <Synonyms> (187)
N/A 

>  <Target> (187)
mTOR, PI3K

>  <Form> (187)
Free Base

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

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

$$$$
NU-7441(KU-57788).cdx
csChFnd80/10282012012D

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>  <Mol_ID> (188)
2455

>  <Formula> (188)
C25H19NO3S

>  <MolWeight> (188)
413.48826

>  <Cat> (188)
S2638

>  <Name> (188)
NU7441(KU-57788)

>  <Synonyms> (188)
N/A 

>  <Target> (188)
DNA-PK, PI3K

>  <Form> (188)
Free Base

>  <CAS> (188)
503468-95-9 

>  <URL> (188)
http://www.selleckchem.com/products/nu7441.html

$$$$
SC79.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (189)
2492

>  <Formula> (189)
C17H17ClN2O5

>  <MolWeight> (189)
364.78028

>  <Cat> (189)
S7863

>  <Name> (189)
SC79

>  <Synonyms> (189)
N/A

>  <Target> (189)
Akt

>  <Form> (189)
Free Base

>  <CAS> (189)
305834-79-1

>  <URL> (189)
http://www.selleckchem.com/products/sc79.html

$$$$
BI-847325.cdx
csChFnd80/10282012012D

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1207293-36-4

>  <URL> (190)
http://www.selleckchem.com/products/bi-847325.html

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Nrf2

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Free Base

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64224-21-1

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>  <Synonyms> (192)
N/A

>  <Target> (192)
Antifection

>  <Form> (192)
sodium salt

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35807-85-3

>  <URL> (192)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
ONC201.cdx
csChFnd80/10282012012D

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Akt

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1616632-77-9

>  <URL> (193)
http://www.selleck.cn/products/tic-10.html

$$$$
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>  <Mol_ID> (194)
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>  <Formula> (194)
C34H29N7O

>  <MolWeight> (194)
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>  <Cat> (194)
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Akti-1/2

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N/A

>  <Target> (194)
Akt

>  <Form> (194)
Free Base

>  <CAS> (194)
612847-09-3

>  <URL> (194)
http://www.selleck.cn/products/akti-1-2.html

$$$$
SirReal2.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (195)
2553

>  <Formula> (195)
C22H20N4OS2

>  <MolWeight> (195)
420.5504

>  <Cat> (195)
S7845

>  <Name> (195)
SirReal2

>  <Synonyms> (195)
N/A

>  <Target> (195)
Sirtuin

>  <Form> (195)
Free Base

>  <CAS> (195)
709002-46-0

>  <URL> (195)
http://www.selleck.cn/products/sirreal2.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/10282012012D

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>  <Mol_ID> (196)
2561

>  <Formula> (196)
C21H25ClN2O2

>  <MolWeight> (196)
372.8884

>  <Cat> (196)
S8483

>  <Name> (196)
CBL0137(CBL-0137)

>  <Synonyms> (196)
CBLC137, Curaxin 137

>  <Target> (196)
FACT,p53,NF-¦ÊB 

>  <Form> (196)
hydrochloride

>  <CAS> (196)
1197397-89-9

>  <URL> (196)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S3752 isoleucine.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (197)
2584

>  <Formula> (197)
C6H13NO2

>  <MolWeight> (197)
131.17292

>  <Cat> (197)
S3752

>  <Name> (197)
isoleucine

>  <Synonyms> (197)
Ile

>  <Target> (197)
Others

>  <Form> (197)
free base

>  <CAS> (197)
73-32-5

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

$$$$
S3753 L-Leucine.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (198)
2585

>  <Formula> (198)
C6H13NO2

>  <MolWeight> (198)
131.17292

>  <Cat> (198)
S3753

>  <Name> (198)
L-Leucine

>  <Synonyms> (198)
(S)-Leucine, Leu

>  <Target> (198)
Others

>  <Form> (198)
free base

>  <CAS> (198)
61-90-5

>  <URL> (198)
http://www.selleckchem.com/products/l-leucine.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (199)
2592

>  <Formula> (199)
C5H10N2O3

>  <MolWeight> (199)
146.1445

>  <Cat> (199)
S3963

>  <Name> (199)
DL-Glutamine

>  <Synonyms> (199)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (199)
Others

>  <Form> (199)
free base

>  <CAS> (199)
1825942

>  <URL> (199)
http://www.selleckchem.com/products/dl-glutamine.html

$$$$
14028-44-5.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (200)
2604

>  <Formula> (200)
C17H16ClN3O

>  <MolWeight> (200)
313.78144

>  <Cat> (200)
S4218

>  <Name> (200)
Amoxapine

>  <Synonyms> (200)
N/A

>  <Target> (200)
GlyT

>  <Form> (200)
Free Base

>  <CAS> (200)
14028-44-5

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

$$$$
NSC319726.cdx
csChFnd80/10282012012D

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p53

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Free Base

>  <CAS> (201)
71555-25-4

>  <URL> (201)
http://www.selleckchem.com/products/nsc319726.html

$$$$
TIC10.cdx
csChFnd80/10282012012D

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C24H26N4O

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TIC10 analogue

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TRAIL-inducing Compound 10

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Akt

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Free Base

>  <CAS> (202)
41276-02-2

>  <URL> (202)
http://www.selleckchem.com/products/tic10.html

$$$$
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2646

>  <Formula> (203)
C30H22N4O2

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ETP-46464

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N/A

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mTOR

>  <Form> (203)
Free Base

>  <CAS> (203)
1345675-02-6

>  <URL> (203)
http://www.selleckchem.com/products/etp-46464.html

$$$$
XL388.cdx
csChFnd80/10282012012D

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C23H22FN3O4S

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XL388

>  <Synonyms> (204)
N/A

>  <Target> (204)
mTOR

>  <Form> (204)
Free Base

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

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

$$$$
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>  <Mol_ID> (205)
2650

>  <Formula> (205)
C24H27Cl2N5O

>  <MolWeight> (205)
472.41008

>  <Cat> (205)
S7306

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

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

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AMPK

>  <Form> (205)
Dihydrochloride

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

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

$$$$
EHop-016.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (206)
2651

>  <Formula> (206)
C25H30N6O

>  <MolWeight> (206)
430.5453

>  <Cat> (206)
S7319

>  <Name> (206)
EHop-016

>  <Synonyms> (206)
N/A

>  <Target> (206)
Rac

>  <Form> (206)
Free Base

>  <CAS> (206)
1380432-32-5

>  <URL> (206)
http://www.selleckchem.com/products/ehop-016.html

$$$$
TAK-632.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (207)
2717

>  <Formula> (207)
C27H18F4N4O3S

>  <MolWeight> (207)
554.5154328

>  <Cat> (207)
S7291

>  <Name> (207)
TAK-632

>  <Synonyms> (207)
N/A

>  <Target> (207)
Raf

>  <Form> (207)
Free Base

>  <CAS> (207)
1228591-30-7

>  <URL> (207)
http://www.selleckchem.com/products/tak-632.html

$$$$
ZCL 278.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (208)
2722

>  <Formula> (208)
C21H19BrClN5O4S2

>  <MolWeight> (208)
584.89366

>  <Cat> (208)
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>  <Name> (208)
ZCL 278

>  <Synonyms> (208)
N/A

>  <Target> (208)
Rho

>  <Form> (208)
Free Base

>  <CAS> (208)
587841-73-4

>  <URL> (208)
http://www.selleckchem.com/products/zcl278.html

$$$$
Sorafenib.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (209)
2730

>  <Formula> (209)
C21H16ClF3N4O3

>  <MolWeight> (209)
464.8249496

>  <Cat> (209)
S7397

>  <Name> (209)
Sorafenib

>  <Synonyms> (209)
BAY 43-9006

>  <Target> (209)
Raf

>  <Form> (209)
Free Base

>  <CAS> (209)
284461-73-0

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

$$$$
WZ4003.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (210)
2735

>  <Formula> (210)
C25H29ClN6O3

>  <MolWeight> (210)
496.98916

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S7317

>  <Name> (210)
WZ4003

>  <Synonyms> (210)
N/A

>  <Target> (210)
AMPK

>  <Form> (210)
Free Base

>  <CAS> (210)
1214265-58-3

>  <URL> (210)
http://www.selleckchem.com/products/wz4003.html

$$$$
LM-3162.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (211)
2757

>  <Formula> (211)
C18H12Cl2N4O4S

>  <MolWeight> (211)
451.28328

>  <Cat> (211)
S7369

>  <Name> (211)
4EGI-1

>  <Synonyms> (211)
N/A

>  <Target> (211)
Others

>  <Form> (211)
Free Base

>  <CAS> (211)
315706-13-9

>  <URL> (211)
http://www.selleckchem.com/products/4egi-1.html

$$$$
LM-3037 AGI-6780.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (212)
2784

>  <Formula> (212)
C21H18F3N3O3S2

>  <MolWeight> (212)
481.5111296

>  <Cat> (212)
S7241

>  <Name> (212)
AGI-6780

>  <Synonyms> (212)
N/A

>  <Target> (212)
Dehydrogenase

>  <Form> (212)
Free Base 

>  <CAS> (212)
1432660-47-3

>  <URL> (212)
http://www.selleckchem.com/products/agi-6780.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (213)
2790

>  <Formula> (213)
C17H22Cl2N2O3S

>  <MolWeight> (213)
405.33918

>  <Cat> (213)
S7333

>  <Name> (213)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (213)
N/A

>  <Target> (213)
Rho

>  <Form> (213)
Free Base

>  <CAS> (213)
No

>  <URL> (213)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (214)
2796

>  <Formula> (214)
C6H9NO5

>  <MolWeight> (214)
175.13936

>  <Cat> (214)
S7483

>  <Name> (214)
DMOG

>  <Synonyms> (214)
Dimethyloxalylglycine

>  <Target> (214)
Hydroxylase

>  <Form> (214)
Free Base

>  <CAS> (214)
89464-63-1

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

$$$$
GNE-0877.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (215)
2818

>  <Formula> (215)
C14H16F3N7

>  <MolWeight> (215)
339.3189496

>  <Cat> (215)
S7367

>  <Name> (215)
GNE-0877

>  <Synonyms> (215)
N/A

>  <Target> (215)
Others

>  <Form> (215)
Free Base

>  <CAS> (215)
1374828-69-9

>  <URL> (215)
http://www.selleckchem.com/products/gne-0877.html

$$$$
EHT 1864.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (216)
2831

>  <Formula> (216)
C25H29Cl2F3N2O4S

>  <MolWeight> (216)
581.4749696

>  <Cat> (216)
S7482

>  <Name> (216)
EHT 1864 2HCl

>  <Synonyms> (216)
N/A

>  <Target> (216)
Rho

>  <Form> (216)
Dihydrochloride

>  <CAS> (216)
754240-09-0

>  <URL> (216)
http://www.selleckchem.com/products/eht-1864.html

$$$$
XMD8-92.cdx
csChFnd80/10282012012D

 35 39  0  0  0  0  0  0  0  0999 V2000
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1234480-50-2

>  <URL> (217)
http://www.selleckchem.com/products/xmd8-92.html

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ERK

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Free Base

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865362-74-9

>  <URL> (218)
http://www.selleckchem.com/products/fr180204.html

$$$$
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C19H21F4N5O3

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GNE-7915

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N/A

>  <Target> (219)
Others

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Free Base

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1351761-44-8

>  <URL> (219)
http://www.selleckchem.com/products/gne-7915.html

$$$$
BAY 87-2243.cdx
csChFnd80/10282012012D

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HIF

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Free Base

>  <CAS> (220)
1227158-85-1

>  <URL> (220)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/10282012012D

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>  <Name> (221)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (221)
N/A

>  <Target> (221)
Rho

>  <Form> (221)
Free Base

>  <CAS> (221)
1469337-91-4

>  <URL> (221)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
Zotarolimus.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (222)
2866

>  <Formula> (222)
C52H79N5O12

>  <MolWeight> (222)
966.20996

>  <Cat> (222)
S7091

>  <Name> (222)
Zotarolimus (ABT-578)

>  <Synonyms> (222)
N/A

>  <Target> (222)
mTOR

>  <Form> (222)
Free Base

>  <CAS> (222)
221877-54-9

>  <URL> (222)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
deltarasin.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (223)
2874

>  <Formula> (223)
C40H37N5O

>  <MolWeight> (223)
603.75468

>  <Cat> (223)
S7224

>  <Name> (223)
Deltarasin

>  <Synonyms> (223)
N/A

>  <Target> (223)
PDE

>  <Form> (223)
Free Base

>  <CAS> (223)
1440898-61-2

>  <URL> (223)
http://www.selleckchem.com/products/deltarasin.html

$$$$
6H05.cdx
csChFnd80/10282012012D

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Rho

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Free Base

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No

>  <URL> (224)
http://www.selleckchem.com/products/6h05.html

$$$$
GNE-9605.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (225)
2890

>  <Formula> (225)
C17H20ClF4N7O

>  <MolWeight> (225)
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>  <Cat> (225)
S7368

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GNE-9605

>  <Synonyms> (225)
N/A

>  <Target> (225)
LRRK2

>  <Form> (225)
Free Base

>  <CAS> (225)
1536200-31-3

>  <URL> (225)
http://www.selleckchem.com/products/gne-9605.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (226)
2897

>  <Formula> (226)
C15H17ClIN3O3

>  <MolWeight> (226)
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>  <Cat> (226)
S7331

>  <Name> (226)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (226)
N/A

>  <Target> (226)
Rho

>  <Form> (226)
Free Base

>  <CAS> (226)
1469337-95-8

>  <URL> (226)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
AGK 2.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (227)
2899

>  <Formula> (227)
C23H13Cl2N3O2

>  <MolWeight> (227)
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>  <Cat> (227)
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>  <Name> (227)
AGK2

>  <Synonyms> (227)
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>  <Target> (227)
Sirtuin

>  <Form> (227)
Free Base

>  <CAS> (227)
304896-28-4

>  <URL> (227)
http://www.selleckchem.com/products/agk2.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/10282012012D

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1246560-33-7

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361185-42-4

>  <URL> (229)
http://www.selleckchem.com/products/rbc8.html

$$$$
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C22H21N3O3S

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ML141

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CID-2950007

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Rho

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Free Base

>  <CAS> (230)
71203-35-5

>  <URL> (230)
http://www.selleckchem.com/products/ml141.html

$$$$
PX-478 2HCl.cdx
csChFnd80/10282012012D

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2949

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C13H20Cl4N2O3

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PX-478 2HCl

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HIF

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685898-44-6

>  <URL> (231)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
Piperlongumine.cdx
csChFnd80/10282012012D

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2955

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C17H19NO5

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Piperlongumine

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PPLGM

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ROS,CRM

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20069-09-4

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

$$$$
AT13148.cdx
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Akt

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Free Base

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1047644-62-1

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http://www.selleckchem.com/products/afuresertib-gsk2110183.html

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Glutaminase

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Free Base

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1439399-58-2

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http://www.selleckchem.com/products/cb-839.html

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mTOR

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Free Base

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326914-06-1

>  <URL> (243)
http://www.selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
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M  END
>  <Mol_ID> (249)
3058

>  <Formula> (249)
C24H24N6O2S3

>  <MolWeight> (249)
524.68136

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S7753

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BPTES

>  <Synonyms> (249)
N/A

>  <Target> (249)
Glutaminase

>  <Form> (249)
Free Base

>  <CAS> (249)
314045-39-1

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

$$$$
Dorsomorphin.cdx
csChFnd80/10282012012D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
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3059

>  <Formula> (250)
C24H25N5O

>  <MolWeight> (250)
399.4882

>  <Cat> (250)
S7840

>  <Name> (250)
Dorsomorphin (Compound C)

>  <Synonyms> (250)
Compound C, BML-275

>  <Target> (250)
AMPK

>  <Form> (250)
Free Base

>  <CAS> (250)
866405-64-3

>  <URL> (250)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
KC7F2.cdx
csChFnd80/10282012012D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (251)
3064

>  <Formula> (251)
C16H16Cl4N2O4S4

>  <MolWeight> (251)
570.38124

>  <Cat> (251)
S7946

>  <Name> (251)
KC7F2

>  <Synonyms> (251)
N/A

>  <Target> (251)
HIF

>  <Form> (251)
Free Base

>  <CAS> (251)
927822-86-4

>  <URL> (251)
http://www.selleckchem.com/products/kc7f2.html

$$$$

csChFnd80/10282012012D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (252)
3066

>  <Formula> (252)
C26H28N4O3

>  <MolWeight> (252)
444.52552

>  <Cat> (252)
S7921

>  <Name> (252)
DEL-22379

>  <Synonyms> (252)
N/A

>  <Target> (252)
ERK

>  <Form> (252)
Free Base

>  <CAS> (252)
181223-80-3

>  <URL> (252)
http://www.selleckchem.com/products/del-22379.html

$$$$
STF-31.cdx
csChFnd80/10282012012D

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896720-20-0

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934493-76-2

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>  <Synonyms> (262)
N/A

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p53

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Free Base

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803647-40-7

>  <URL> (262)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/10282012012D

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C13H14N8O2

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Molidustat(BAY 85-3934)

>  <Synonyms> (263)
N/A

>  <Target> (263)
HIF

>  <Form> (263)
Free Base

>  <CAS> (263)
1154028-82-6

>  <URL> (263)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/10282012012D

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3129

>  <Formula> (264)
C19H27N3O6

>  <MolWeight> (264)
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>  <Cat> (264)
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>  <Name> (264)
Daprodustat (GSK1278863)

>  <Synonyms> (264)
N/A

>  <Target> (264)
HIF

>  <Form> (264)
Free Base

>  <CAS> (264)
960539-70-2

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

$$$$
CC-223.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (265)
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>  <MolWeight> (265)
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>  <Name> (265)
CC-223

>  <Synonyms> (265)
N/A

>  <Target> (265)
mTOR

>  <Form> (265)
Free Base

>  <CAS> (265)
1228013-30-6

>  <URL> (265)
http://www.selleckchem.com/products/cc-223.html

$$$$
LJH685.cdx
csChFnd80/10282012012D

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C22H21F2N3O

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AMPK

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738606-46-7

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ERK

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839707-37-8

>  <URL> (275)
http://www.selleckchem.com/products/pluripotin-sc1.html

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1446502-11-9

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csChFnd80/10282012012D

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LY3023414

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GTPL8918

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Akt

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Free Base

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1386874-06-1

>  <URL> (279)
http://www.selleckchem.com/products/ly3023414.html

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csChFnd80/10282012012D

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SR-12813

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N/A

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HMG-CoA Reductase

>  <Form> (280)
Free Base

>  <CAS> (280)
126411-39-0

>  <URL> (280)
http://www.selleckchem.com/products/sr-12813.html

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PRIMA-1.cdx
csChFnd80/10282012012D

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2,2-Bis(hydroxymethyl)-3-quinuclidinone

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p53

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5608-24-2

>  <URL> (281)
http://www.selleckchem.com/products/prima-1.html

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S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/10282012012D

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L-Glutamic acid monosodium salt

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Monosodium glutamate|MSG

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Others

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sodium salt

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142-47-2

>  <URL> (282)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
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csChFnd80/10282012012D

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M  END
>  <Mol_ID> (283)
3287

>  <Formula> (283)
C23H22O6

>  <MolWeight> (283)
394.41718

>  <Cat> (283)
S8132

>  <Name> (283)
Deguelin

>  <Synonyms> (283)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (283)
Akt

>  <Form> (283)
Free Base

>  <CAS> (283)
522-17-8

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

$$$$
S4702 Sarcosine.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (284)
3289

>  <Formula> (284)
C3H7NO2

>  <MolWeight> (284)
89.09318

>  <Cat> (284)
S4702

>  <Name> (284)
Sarcosine

>  <Synonyms> (284)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (284)
NMDAR

>  <Form> (284)
Free Base

>  <CAS> (284)
107-97-1

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

$$$$
GGTI 298.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (285)
3298

>  <Formula> (285)
C29H34F3N3O5S

>  <MolWeight> (285)
593.6575696

>  <Cat> (285)
S7466

>  <Name> (285)
GGTI 298 TFA salt

>  <Synonyms> (285)
N/A

>  <Target> (285)
Transferase

>  <Form> (285)
trifluoroacetat

>  <CAS> (285)
1217457-86-7

>  <URL> (285)
http://www.selleckchem.com/products/ggti-298.html

$$$$
GDC-0084.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (286)
3324

>  <Formula> (286)
C18H22N8O2

>  <MolWeight> (286)
382.41968

>  <Cat> (286)
S8163

>  <Name> (286)
GDC-0084

>  <Synonyms> (286)
N/A

>  <Target> (286)
PI3K

>  <Form> (286)
Free Base

>  <CAS> (286)
1382979-44-3

>  <URL> (286)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
CC-115.cdx
csChFnd80/10282012012D

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3331

>  <Formula> (287)
C16H16N8O

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336.35124

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CC-115

>  <Synonyms> (287)
N/A

>  <Target> (287)
DNA-PK

>  <Form> (287)
Free Base

>  <CAS> (287)
1228013-15-7

>  <URL> (287)
http://www.selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (292)
3362

>  <Formula> (292)
C27H25ClN6

>  <MolWeight> (292)
468.9806

>  <Cat> (292)
S8339

>  <Name> (292)
Miransertib (ARQ 092)HCl

>  <Synonyms> (292)
Miransertib

>  <Target> (292)
Akt

>  <Form> (292)
hydrochloride

>  <CAS> (292)
1313883-00-9

>  <URL> (292)
http://www.selleckchem.com/products/arq-092.html

$$$$
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>  <Mol_ID> (293)
3376

>  <Formula> (293)
C27H24FN7O3

>  <MolWeight> (293)
513.5229632

>  <Cat> (293)
S7743

>  <Name> (293)
CCT196969

>  <Synonyms> (293)
N/A

>  <Target> (293)
Raf

>  <Form> (293)
Free Base

>  <CAS> (293)
1163719-56-9

>  <URL> (293)
http://www.selleckchem.com/products/cct196969.html

$$$$
Thiomyristoyl.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (294)
3384

>  <Formula> (294)
C34H51N3O3S

>  <MolWeight> (294)
581.85204

>  <Cat> (294)
S8245

>  <Name> (294)
Thiomyristoyl

>  <Synonyms> (294)
TM

>  <Target> (294)
Sirtuin

>  <Form> (294)
Free Base

>  <CAS> (294)
1429749-41-6

>  <URL> (294)
http://www.selleckchem.com/products/thiomyristoyl.html

$$$$
Salermide.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (295)
3389

>  <Formula> (295)
C26H22N2O2

>  <MolWeight> (295)
394.46508

>  <Cat> (295)
S8460

>  <Name> (295)
Salermide

>  <Synonyms> (295)
N/A

>  <Target> (295)
Sirtuin

>  <Form> (295)
Free Base

>  <CAS> (295)
1105698-15-4

>  <URL> (295)
http://www.selleckchem.com/products/salermide.html

$$$$
YC-1.cdx
csChFnd80/10282012012D

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C19H16N2O2

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Lificiguat(YC-1)

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N/A

>  <Target> (296)
HIF

>  <Form> (296)
Free Base

>  <CAS> (296)
170632-47-0

>  <URL> (296)
http://www.selleckchem.com/products/lificiguat-yc-1.html

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MK-8617.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (297)
3401

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C24H21N5O4

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MK-8617

>  <Synonyms> (297)
N/A

>  <Target> (297)
HIF

>  <Form> (297)
Free Base

>  <CAS> (297)
1187990-87-9
1187990-87-9
1187990-87-9

>  <URL> (297)
http://www.selleckchem.com/products/mk-8617.html

$$$$
10074-G5.cdx
csChFnd80/10282012012D

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3407

>  <Formula> (298)
C18H12N4O3

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S8426

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10074-G5

>  <Synonyms> (298)
N/A

>  <Target> (298)
c-Myc

>  <Form> (298)
Free Base

>  <CAS> (298)
413611-93-5

>  <URL> (298)
http://www.selleckchem.com/products/10074-g5.html

$$$$
SRT3025.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (299)
3415

>  <Formula> (299)
C31H32ClN5O2S2

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>  <Cat> (299)
S8481

>  <Name> (299)
SRT3025 HCl

>  <Synonyms> (299)
N/A

>  <Target> (299)
Sirtuin activator

>  <Form> (299)
hydrochloride

>  <CAS> (299)
2070015-26-6

>  <URL> (299)
http://www.selleckchem.com/products/srt3025.html

$$$$
BAY-876.cdx
csChFnd80/10282012012D

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GLUT

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1799753-84-6

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ARS-853 (ARS853)

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K-Ras(G12C)

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free base

>  <CAS> (301)
1629268-00-3

>  <URL> (301)
http://www.selleckchem.com/products/ars-853.html

$$$$
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AD80

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N/A

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Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

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free base

>  <CAS> (302)
1384071-99-1

>  <URL> (302)
http://www.selleckchem.com/products/ad80.html

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>  <Formula> (303)
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3BDO

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3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

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FKBP1A

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>  <CAS> (303)
890405-51-3

>  <URL> (303)
http://www.selleckchem.com/products/3bdo.html

$$$$
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1174428-47-7

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http://www.selleckchem.com/products/sf2523.html

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Tofogliflozin(CSG 452)

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N/A

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hSGLT2

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hydrate 

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1201913-82-7

>  <URL> (305)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
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HIF-1¦Á

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free base

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934593-90-5

>  <URL> (306)
http://www.selleckchem.com/products/lw-6.html

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>  <URL> (307)
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SGLT2 

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free base

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761423-87-4

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3-TYP

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3-(1H-1,2,3-triazol-4-yl) pyridine

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120241-79-4

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ERK1,ERK2

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free base

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1951483-29-6

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C19H16ClNO3

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PF-06409577

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N/A

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AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

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free base

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1467057-23-3

>  <URL> (311)
http://www.selleckchem.com/products/pf-06409577.html

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CCG-203971.cdx
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CCG-203971

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SRE.L

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free base

>  <CAS> (312)
1443437-74-8

>  <URL> (312)
http://www.selleckchem.com/products/ccg-203971.html

$$$$
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csChFnd80/10282012012D

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3507

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C12H8ClI

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Diphenyleneiodonium chloride (DPI)

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N/A

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NADPH oxidase

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chloride

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4673-26-1

>  <URL> (313)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
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>  <Mol_ID> (314)
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COTI-2

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N/A

>  <Target> (314)
p53 mutants

>  <Form> (314)
free base

>  <CAS> (314)
1039455-84-9

>  <URL> (314)
http://www.selleckchem.com/products/coti-2.html

$$$$
OSS_128167.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (315)
3530

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C19H14N2O6

>  <MolWeight> (315)
366.32426

>  <Cat> (315)
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>  <Name> (315)
OSS-128167

>  <Synonyms> (315)
SIRT6-IN-1

>  <Target> (315)
SIRT6,SIRT1,SIRT2

>  <Form> (315)
free base

>  <CAS> (315)
887686-02-4

>  <URL> (315)
http://www.selleckchem.com/products/oss-128167.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/10282012012D

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>  <Mol_ID> (316)
3651

>  <Formula> (316)
C21H17ClF4N4O4

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500.8306928

>  <Cat> (316)
S5077

>  <Name> (316)
Regorafenib Monohydrate

>  <Synonyms> (316)
N/A

>  <Target> (316)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (316)
monohydrate

>  <CAS> (316)
1019206-88-2

>  <URL> (316)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/10282012012D

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3661

>  <Formula> (317)
C14H11NOS

>  <MolWeight> (317)
241.30824

>  <Cat> (317)
S5304

>  <Name> (317)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (317)
2-APT

>  <Target> (317)
NADPH-oxidase

>  <Form> (317)
free base

>  <CAS> (317)
6631-94-3

>  <URL> (317)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
RAF709.cdx
csChFnd80/10282012012D

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 20  7  1  0  0  0  0
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M  END
>  <Mol_ID> (318)
3700

>  <Formula> (318)
C28H29F3N4O4

>  <MolWeight> (318)
542.5494696

>  <Cat> (318)
S8690

>  <Name> (318)
RAF709

>  <Synonyms> (318)
N/A

>  <Target> (318)
Raf

>  <Form> (318)
free base

>  <CAS> (318)
1628838-42-5

>  <URL> (318)
http://selleckchem.com/products/raf709.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/10282012012D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.8263    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (319)
3707

>  <Formula> (319)
C19H23N3O3

>  <MolWeight> (319)
341.40422

>  <Cat> (319)
S5222

>  <Name> (319)
Coluracetam

>  <Synonyms> (319)
MKC-231, BCI-540

>  <Target> (319)
Others

>  <Form> (319)
free base

>  <CAS> (319)
135463-81-9

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

$$$$
S5037 Phenazine methosulfate.cdx
csChFnd80/10282012012D

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.8217    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (320)
3719

>  <Formula> (320)
C14H14N2O4S

>  <MolWeight> (320)
306.33696

>  <Cat> (320)
S5037

>  <Name> (320)
Phenazine methosulfate

>  <Synonyms> (320)
N-Methylphenazonium methosulfate, 5-Methylphenazinium methyl sulfate

>  <Target> (320)
Others

>  <Form> (320)
methosulfate

>  <CAS> (320)
299-11-6

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

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/10282012012D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (321)
3743

>  <Formula> (321)
C10H16N5O8P

>  <MolWeight> (321)
365.236501

>  <Cat> (321)
S5284

>  <Name> (321)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (321)
5'-Adenylic acid, 5'-AMP

>  <Target> (321)
AMPK

>  <Form> (321)
hydrate 

>  <CAS> (321)
18422-05-4

>  <URL> (321)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5313 SC66.cdx
csChFnd80/10282012012D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (322)
3764

>  <Formula> (322)
C18H16N2O

>  <MolWeight> (322)
276.33244

>  <Cat> (322)
S5313

>  <Name> (322)
SC66

>  <Synonyms> (322)
N/A

>  <Target> (322)
Akt

>  <Form> (322)
free base

>  <CAS> (322)
871361-88-5

>  <URL> (322)
http://selleckchem.com/products/sc66.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/10282012012D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (323)
3778

>  <Formula> (323)
C23H26ClN

>  <MolWeight> (323)
351.91224

>  <Cat> (323)
S5279

>  <Name> (323)
Fendiline hydrochloride

>  <Synonyms> (323)
N/A

>  <Target> (323)
Calcium Channel,Ras

>  <Form> (323)
hydrochloride 

>  <CAS> (323)
13636-18-5

>  <URL> (323)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
PK11007.cdx
csChFnd80/10282012012D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (324)
3829

>  <Formula> (324)
C6H5ClN2O4S

>  <MolWeight> (324)
236.6329

>  <Cat> (324)
S8728

>  <Name> (324)
PK11007

>  <Synonyms> (324)
N/A

>  <Target> (324)
p53

>  <Form> (324)
free base

>  <CAS> (324)
38275-34-2

>  <URL> (324)
http://selleckchem.com/products/pk11007.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/10282012012D

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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 11 15  1  0  0  0  0
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 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
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  5 23  1  1  0  0  0
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 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (325)
3831

>  <Formula> (325)
C21H28O2

>  <MolWeight> (325)
312.44582

>  <Cat> (325)
S3792

>  <Name> (325)
Guggulsterone E&Z

>  <Synonyms> (325)
N/A

>  <Target> (325)
FXR

>  <Form> (325)
free base

>  <CAS> (325)
95975-55-6

>  <URL> (325)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/10282012012D

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.1777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (326)
3845

>  <Formula> (326)
C24H24F3N5O5S3

>  <MolWeight> (326)
615.6680696

>  <Cat> (326)
S5069

>  <Name> (326)
Dabrafenib Mesylate

>  <Synonyms> (326)
GSK2118436 Mesylate

>  <Target> (326)
Raf

>  <Form> (326)
mesylate

>  <CAS> (326)
1195768-06-9

>  <URL> (326)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/10282012012D

 11 10  0  0  0  0  0  0  0  0999 V2000
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    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
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  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (327)
3848

>  <Formula> (327)
C3H8NO6P

>  <MolWeight> (327)
185.072481

>  <Cat> (327)
S5137

>  <Name> (327)
O-Phospho-L-serine

>  <Synonyms> (327)
Dexfosfoserine

>  <Target> (327)
GluR

>  <Form> (327)
free base

>  <CAS> (327)
407-41-0

>  <URL> (327)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/10282012012D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (328)
3923

>  <Formula> (328)
C20H20O4

>  <MolWeight> (328)
324.3704

>  <Cat> (328)
S5456

>  <Name> (328)
Isobavachalcone

>  <Synonyms> (328)
Corylifolinin

>  <Target> (328)
Anti-infection

>  <Form> (328)
free base

>  <CAS> (328)
20784-50-3

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

$$$$
S5486 Fluorometholone.cdx
csChFnd80/10282012012D

 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
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 16  9  2  0  0  0  0
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M  END
>  <Mol_ID> (329)
3941

>  <Formula> (329)
C22H29FO4

>  <MolWeight> (329)
376.4616632

>  <Cat> (329)
S5486

>  <Name> (329)
Fluorometholone

>  <Synonyms> (329)
Oxylone

>  <Target> (329)
Glucocorticoid Receptor

>  <Form> (329)
free base

>  <CAS> (329)
426-13-1

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

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/10282012012D

 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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 17 19  1  0  0  0  0
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  2  9  1  6  0  0  0
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 31 33  1  6  0  0  0
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M  END
>  <Mol_ID> (330)
3977

>  <Formula> (330)
C24H35ClO9

>  <MolWeight> (330)
502.9823

>  <Cat> (330)
S5566

>  <Name> (330)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (330)
N/A

>  <Target> (330)
SGLT

>  <Form> (330)
monohydrate

>  <CAS> (330)
960404-48-2

>  <URL> (330)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/10282012012D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (331)
4017

>  <Formula> (331)
C20H18O6

>  <MolWeight> (331)
354.35332

>  <Cat> (331)
S3934

>  <Name> (331)
Acetyl Resveratrol

>  <Synonyms> (331)
N/A

>  <Target> (331)
Sirt12

>  <Form> (331)
free base

>  <CAS> (331)
42206-94-0

>  <URL> (331)
http://selleckchem.com/products/.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/10282012012D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.1213    3.5071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2178    4.1821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (332)
4040

>  <Formula> (332)
C22H28F2O5

>  <MolWeight> (332)
410.4515264

>  <Cat> (332)
S5360

>  <Name> (332)
Diflorasone

>  <Synonyms> (332)
N/A

>  <Target> (332)
Glucocorticoid receptor

>  <Form> (332)
free base

>  <CAS> (332)
2557-49-5

>  <URL> (332)
http://selleckchem.com/products/.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/10282012012D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.2455    2.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8009    4.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3633    5.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    4.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3138    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3216    0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 30  1  6  0  0  0
 12 30  1  0  0  0  0
M  END
>  <Mol_ID> (333)
4050

>  <Formula> (333)
C22H25ClO7

>  <MolWeight> (333)
436.8827

>  <Cat> (333)
S5413

>  <Name> (333)
Ertugliflozin

>  <Synonyms> (333)
PF-04971729?

>  <Target> (333)
SGLT2

>  <Form> (333)
free base

>  <CAS> (333)
1210344-57-2

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

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/10282012012D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3139    4.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3139    2.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6501    4.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1057    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    2.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6342    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    4.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9187    2.7893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  5 21  1  1  0  0  0
  5  9  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12 14  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (334)
4067

>  <Formula> (334)
C23H32O6

>  <MolWeight> (334)
404.49658

>  <Cat> (334)
S5501

>  <Name> (334)
Hydrocortisone acetate

>  <Synonyms> (334)
Hydrocortisone 21-acetate

>  <Target> (334)
Glucocorticoid receptor

>  <Form> (334)
free base

>  <CAS> (334)
18325

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

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/10282012012D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (335)
4127

>  <Formula> (335)
C8H8O3

>  <MolWeight> (335)
152.14732

>  <Cat> (335)
S9374

>  <Name> (335)
2',5'-Dihydroxyacetophenone

>  <CAS> (335)
490-78-8

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/10282012012D

 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
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (336)
4129

>  <Formula> (336)
C15H24N2O2

>  <MolWeight> (336)
264.36326

>  <Cat> (336)
S9384

>  <Name> (336)
Sophocarpine Monohydrate

>  <Form> (336)
free base

>  <CAS> (336)
 145572-44-7

$$$$

csChFnd80/10282012012D

 63 68  0  0  0  0  0  0  0  0999 V2000
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4212

>  <Formula> (337)
C48H52F2O11S2

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>  <Name> (337)
Canagliflozin hemihydrate

>  <Synonyms> (337)
N/A

>  <Target> (337)
SGLT

>  <Form> (337)
hemihydrate

>  <CAS> (337)
928672-86-0

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

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csChFnd80/10282012012D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (338)
4223

>  <Formula> (338)
C19H21BrN2O3S

>  <MolWeight> (338)
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>  <Cat> (338)
S5914

>  <Name> (338)
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>  <Synonyms> (338)
N/A

>  <Target> (338)
Sirtuin

>  <Form> (338)
Free Base

>  <CAS> (338)
420831-40-9

>  <URL> (338)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/10282012012D

 30 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (339)
4227

>  <Formula> (339)
C22H15FN4O2S

>  <MolWeight> (339)
418.4435032

>  <Cat> (339)
S5918

>  <Name> (339)
CAY10602

>  <Synonyms> (339)
N/A

>  <Target> (339)
Sirtuin

>  <Form> (339)
Free Base

>  <CAS> (339)
374922-43-7

>  <URL> (339)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/10282012012D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (340)
4247

>  <Formula> (340)
C17H12F3NO4S

>  <MolWeight> (340)
383.3416896

>  <Cat> (340)
S8352

>  <Name> (340)
PT2385

>  <Synonyms> (340)
N/A

>  <Target> (340)
HIF

>  <Form> (340)
Free Base

>  <CAS> (340)
1672665-49-4

>  <URL> (340)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/10282012012D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (341)
4255

>  <Formula> (341)
C24H18ClN3O3

>  <MolWeight> (341)
431.87102

>  <Cat> (341)
S8654

>  <Name> (341)
ex229 (compound 991)

>  <Synonyms> (341)
N/A

>  <Target> (341)
AMPK

>  <Form> (341)
Free Base

>  <CAS> (341)
1219739-36-2

>  <URL> (341)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/10282012012D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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 19  7  1  0  0  0  0
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M  END
>  <Mol_ID> (342)
4265

>  <Formula> (342)
C17H20F3N7O2

>  <MolWeight> (342)
411.3816096

>  <Cat> (342)
S8738

>  <Name> (342)
Bimiralisib (PQR309)

>  <Synonyms> (342)
N/A

>  <Target> (342)
PI3K

>  <Form> (342)
Free Base

>  <CAS> (342)
1225037-39-7

>  <URL> (342)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/10282012012D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 32 23  1  0  0  0  0
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 33 35  1  0  0  0  0
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M  END
>  <Mol_ID> (343)
4268

>  <Formula> (343)
C25H25F3N4O4

>  <MolWeight> (343)
502.4856096

>  <Cat> (343)
S8745

>  <Name> (343)
LXH254

>  <Synonyms> (343)
N/A

>  <Target> (343)
Raf

>  <Form> (343)
Free Base

>  <CAS> (343)
1800398-38-2

>  <URL> (343)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/10282012012D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (344)
4269

>  <Formula> (344)
C22H18N4

>  <MolWeight> (344)
338.40512

>  <Cat> (344)
S8749

>  <Name> (344)
MBQ-167

>  <Synonyms> (344)
N/A

>  <Target> (344)
Rho

>  <Form> (344)
Free Base

>  <CAS> (344)
2097938-73-1

>  <URL> (344)
http://www.selleckchem.com/products/mbq-167.html

$$$$

csChFnd80/10282012012D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (345)
4280

>  <Formula> (345)
C23H32N2O2

>  <MolWeight> (345)
368.51238

>  <Cat> (345)
S8771

>  <Name> (345)
IDF-11774

>  <Synonyms> (345)
N/A

>  <Target> (345)
HIF

>  <Form> (345)
Free Base

>  <CAS> (345)
1429054-28-3

>  <URL> (345)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/10282012012D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (346)
4312

>  <Formula> (346)
C6H13NO3

>  <MolWeight> (346)
147.17232

>  <Cat> (346)
S9062

>  <Name> (346)
4-Hydroxyisoleucine

>  <Form> (346)
free base

>  <CAS> (346)
781658-23-9

$$$$
S9084 Rhoifolin.cdx
csChFnd80/10282012012D

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M  END
>  <Mol_ID> (347)
4333

>  <Formula> (347)
C27H30O14

>  <MolWeight> (347)
578.5187

>  <Cat> (347)
S9084

>  <Name> (347)
Rhoifolin

>  <Form> (347)
free base

>  <CAS> (347)
17306-46-6

$$$$
S9100 Fraxinellone.cdx
csChFnd80/10282012012D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (348)
4348

>  <Formula> (348)
C14H16O3

>  <MolWeight> (348)
232.27504

>  <Cat> (348)
S9100

>  <Name> (348)
Fraxinellone

>  <Form> (348)
free base

>  <CAS> (348)
28808-62-0

$$$$
S9102 Magnolin.cdx
csChFnd80/10282012012D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (349)
4350

>  <Formula> (349)
C23H28O7

>  <MolWeight> (349)
416.46422

>  <Cat> (349)
S9102

>  <Name> (349)
Magnolin

>  <CAS> (349)
31008-18-1

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/10282012012D

 65 73  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (350)
4360

>  <Formula> (350)
C44H70O16

>  <MolWeight> (350)
855.017

>  <Cat> (350)
S9114

>  <Name> (350)
Polyphyllin I

>  <Form> (350)
free base

>  <CAS> (350)
50773-41-6

$$$$
S9127 Carnosol.cdx
csChFnd80/10282012012D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4021    3.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (351)
4370

>  <Formula> (351)
C20H26O4

>  <MolWeight> (351)
330.41804

>  <Cat> (351)
S9127

>  <Name> (351)
Carnosol

>  <Form> (351)
free base

>  <CAS> (351)
5957-80-2

$$$$
S9172 Phellodendrine.cdx
csChFnd80/10282012012D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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 17  1  1  0  0  0  0
 19  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  2 26  1  6  0  0  0
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 11  4  1  0  0  0  0
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 13  6  1  0  0  0  0
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 12  7  2  0  0  0  0
 10  9  1  0  0  0  0
 20 10  1  0  0  0  0
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M  END
>  <Mol_ID> (352)
4405

>  <Formula> (352)
C20H24NO4+

>  <MolWeight> (352)
342.40886

>  <Cat> (352)
S9172

>  <Name> (352)
Phellodendrine

>  <Form> (352)
free base

>  <CAS> (352)
6873-13-8

$$$$
S9204 Oroxylin A.cdx
csChFnd80/10282012012D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8591    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (353)
4426

>  <Formula> (353)
C16H12O5

>  <MolWeight> (353)
284.26348

>  <Cat> (353)
S9204

>  <Name> (353)
Oroxylin A

>  <Form> (353)
free base

>  <CAS> (353)
480-11-5

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/10282012012D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    8.2040    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869    6.0266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9566    7.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    6.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    6.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    2.8004    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
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 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
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 25 26  1  0  0  0  0
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 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (354)
4505

>  <Formula> (354)
C17H26O11

>  <MolWeight> (354)
406.38174

>  <Cat> (354)
S9307

>  <Name> (354)
Shanzhiside methyl ester

>  <Form> (354)
free base

>  <CAS> (354)
64421-28-9

$$$$
S9024 AKBA.cdx
csChFnd80/10282012012D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8653    6.0280    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
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M  END
>  <Mol_ID> (355)
4607

>  <Formula> (355)
C32H48O5

>  <MolWeight> (355)
512.72052

>  <Cat> (355)
S9024

>  <Name> (355)
AKBA

>  <CAS> (355)
67416-61-9

$$$$
S5729 Fosfosal.cdx
csChFnd80/10282012012D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  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
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  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (356)
4654

>  <Formula> (356)
C7H7O6P

>  <MolWeight> (356)
218.100641

>  <Cat> (356)
S5729

>  <Name> (356)
Fosfosal

>  <Target> (356)
GLI3

>  <Form> (356)
free base

>  <CAS> (356)
6064-83-1

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

$$$$

csChFnd80/10282012012D

  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> (357)
4740

>  <Formula> (357)
C3H7NO2

>  <MolWeight> (357)
89.09318

>  <Cat> (357)
S5526

>  <Name> (357)
¦Â-Alanine

>  <Synonyms> (357)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (357)
Others

>  <Form> (357)
Free Base

>  <CAS> (357)
107-95-9

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

$$$$

csChFnd80/10282012012D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    7.2883    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2883    4.2178    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  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> (358)
4759

>  <Formula> (358)
C22H29FO4

>  <MolWeight> (358)
376.4616632

>  <Cat> (358)
S5685

>  <Name> (358)
Desoximetasone

>  <Synonyms> (358)
Desoxymethasone, Desoximetasonum

>  <Target> (358)
Glucocorticoid Recep

>  <Form> (358)
Free Base

>  <CAS> (358)
382-67-2

>  <URL> (358)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/10282012012D

 31 32  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  0  0  0  0
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  2 30  1  1  0  0  0
  3  7  1  6  0  0  0
 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
  9  5  2  0  0  0  0
 14  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  0  0  0  0
 22 13  1  0  0  0  0
 14 23  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  6  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
 21 28  1  1  0  0  0
 24 22  1  0  0  0  0
 24 26  1  6  0  0  0
 29 27  1  0  0  0  0
 15 31  1  1  0  0  0
M  END
>  <Mol_ID> (359)
4771

>  <Formula> (359)
C23H36O7

>  <MolWeight> (359)
424.52774

>  <Cat> (359)
S5713

>  <Name> (359)
Pravastatin

>  <Synonyms> (359)
N/A

>  <Target> (359)
HMG-CoA Reductase

>  <Form> (359)
Free Base

>  <CAS> (359)
81093-37-0

>  <URL> (359)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/10282012012D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3910    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5301    8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4542    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8023    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0572   10.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8476    4.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606    5.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
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 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (360)
4772

>  <Formula> (360)
C33H35FN2O5

>  <MolWeight> (360)
558.6398032

>  <Cat> (360)
S5715

>  <Name> (360)
atorvastatin

>  <Synonyms> (360)
N/A

>  <Target> (360)
HMG-CoA Reductase

>  <Form> (360)
Free Base

>  <CAS> (360)
110862-48-1

>  <URL> (360)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/10282012012D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.7617    7.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.4870    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8509    0.0000 O   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
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 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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 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> (361)
4787

>  <Formula> (361)
C26H52N6O11S

>  <MolWeight> (361)
656.78968

>  <Cat> (361)
S5742

>  <Name> (361)
Deferoxamine mesylate

>  <Synonyms> (361)
desferrioxamine B

>  <Target> (361)
Others

>  <Form> (361)
mesylate

>  <CAS> (361)
138-14-7

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

$$$$

csChFnd80/10282012012D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2522    6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    5.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    7.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9067    5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1246    7.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2920    5.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3086    8.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4688    6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (362)
4792

>  <Formula> (362)
C21H24O9

>  <MolWeight> (362)
420.40986

>  <Cat> (362)
S5748

>  <Name> (362)
4¡ä-Deoxyphlorizin

>  <Synonyms> (362)
N/A

>  <Target> (362)
Others

>  <Form> (362)
Free Base

>  <CAS> (362)
4319-68-0

>  <URL> (362)
http://www.selleckchem.com/products/4-deoxyphlorizin.html

$$$$

csChFnd80/10282012012D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 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
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (363)
4827

>  <Formula> (363)
C16H17BrN2S

>  <MolWeight> (363)
349.28858

>  <Cat> (363)
S5791

>  <Name> (363)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (363)
N/A

>  <Target> (363)
p53

>  <Form> (363)
hydrobromide 

>  <CAS> (363)
511296-88-1

>  <URL> (363)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/10282012012D

 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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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> (364)
4832

>  <Formula> (364)
C15H11Cl2NO3

>  <MolWeight> (364)
324.15874

>  <Cat> (364)
S5800

>  <Name> (364)
Alda 1

>  <Synonyms> (364)
N/A

>  <Target> (364)
Dehydrogenase

>  <Form> (364)
Free Base

>  <CAS> (364)
349438-38-6

>  <URL> (364)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/10282012012D

 15 14  0  0  0  0  0  0  0  0999 V2000
    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  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   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  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   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
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  6  0  0  0
  9 10  1  0  0  0  0
  2  9  1  1  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (365)
4833

>  <Formula> (365)
C8H15N3O4

>  <MolWeight> (365)
217.2224

>  <Cat> (365)
S5801

>  <Name> (365)
Ala-Gln

>  <Synonyms> (365)
l-alanyl-l-glutamine

>  <Target> (365)
Others

>  <Form> (365)
Free Base

>  <CAS> (365)
39537-23-0

>  <URL> (365)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/10282012012D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (366)
4836

>  <Formula> (366)
C5H10N2O2S

>  <MolWeight> (366)
162.2101

>  <Cat> (366)
S5804

>  <Name> (366)
N-Acetylcysteine amide

>  <Synonyms> (366)
N/A

>  <Target> (366)
Immunology & Inflamm

>  <Form> (366)
Free Base

>  <CAS> (366)
38520-57-9

>  <URL> (366)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/10282012012D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (367)
4842

>  <Formula> (367)
C5H10ClN3S

>  <MolWeight> (367)
179.671

>  <Cat> (367)
S5811

>  <Name> (367)
Kevetrin hydrochloride

>  <Synonyms> (367)
Thioureidobutyronitrile HCl

>  <Target> (367)
p53

>  <Form> (367)
hydrochloride

>  <CAS> (367)
66592-89-0

>  <URL> (367)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/10282012012D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    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
    3.6373    8.4000    0.0000 N   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
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   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
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 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
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  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 19  2  0  0  0  0
 19 13  1  0  0  0  0
 15 20  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 26 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (368)
4870

>  <Formula> (368)
C22H21F3N6O2

>  <MolWeight> (368)
458.4363496

>  <Cat> (368)
S8801

>  <Name> (368)
CC-90003

>  <Synonyms> (368)
N/A

>  <Target> (368)
ERK

>  <Form> (368)
Free Base

>  <CAS> (368)
1621999-82-3

>  <URL> (368)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/10282012012D

 33 37  0  0  0  0  0  0  0  0999 V2000
   17.4509    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0509    3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9542    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509    3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476    4.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3476    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1476    4.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542    2.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0575    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2444    5.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    5.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245    4.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184    6.7591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    6.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738    7.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489    7.0131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  1  0  0  0  0
 19 33  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (369)
4871

>  <Formula> (369)
C27H19ClN2O3

>  <MolWeight> (369)
454.90436

>  <Cat> (369)
S8803

>  <Name> (369)
MK-3903

>  <Synonyms> (369)
N/A

>  <Target> (369)
AMPK

>  <Form> (369)
Free Base

>  <CAS> (369)
1219737-12-8

>  <URL> (369)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/10282012012D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.3952    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    3.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3952    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    3.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9460    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5957    6.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6974    2.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    5.5809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    7.6936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5957    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.3550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0448    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    8.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0448    7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    2.0752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3952    8.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    9.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    0.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    4.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    2.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    8.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 22  1  1  0  0  0
  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
  7  4  1  0  0  0  0
 13  5  1  0  0  0  0
  5 33  1  6  0  0  0
 10  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
  7 31  1  6  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  1  0  0  0
 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
 10 35  1  6  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 17  1  0  0  0  0
 18 30  1  6  0  0  0
 19 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (370)
4921

>  <Formula> (370)
C30H48O5

>  <MolWeight> (370)
488.69912

>  <Cat> (370)
S9514

>  <Name> (370)
Rotundic acid

>  <Synonyms> (370)
Rutundic acid

>  <Target> (370)
Others

>  <Form> (370)
Free Base

>  <CAS> (370)
20137-37-5

>  <URL> (370)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/10282012012D

 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> (371)
4985

>  <Formula> (371)
C10H10O2

>  <MolWeight> (371)
162.1852

>  <Cat> (371)
S6221

>  <Name> (371)
Methyl cinnamate

>  <Synonyms> (371)
N/A

>  <Target> (371)
Others

>  <Form> (371)
free base

>  <CAS> (371)
103-26-4

>  <URL> (371)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/10282012012D

  9  8  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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 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
    0.0000    1.4000    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
  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
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (372)
5024

>  <Formula> (372)
C6H12O3

>  <MolWeight> (372)
132.15768

>  <Cat> (372)
S6046

>  <Name> (372)
(S)-Leucic acid

>  <Synonyms> (372)
(S)-¦Á-hydroxyisocaproic acid

>  <Target> (372)
Others

>  <Form> (372)
free base

>  <CAS> (372)
13748-90-8

>  <URL> (372)
http://www.selleck.cn/products/s-leucic-acid.html

$$$$

csChFnd80/10282012012D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707    0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 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
 12 16  2  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
M  END
>  <Mol_ID> (373)
5046

>  <Formula> (373)
C13H16N2O4

>  <MolWeight> (373)
264.27714

>  <Cat> (373)
S6076

>  <Name> (373)
Phenylacetylglutamine

>  <Synonyms> (373)
N/A

>  <Target> (373)
Others

>  <Form> (373)
free base

>  <CAS> (373)
28047-15-6

>  <URL> (373)
http://www.selleck.cn/products/phenylacetylglutamine.html

$$$$

csChFnd80/10282012012D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    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
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    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
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   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
    8.4870    4.9000    0.0000 N   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
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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free base

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1950634-92-0

>  <URL> (375)
http://www.selleck.cn/products/dbet6.html

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1890169-95-5

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>  <Synonyms> (378)
H-Leu-Ala-OH

>  <Target> (378)
Others

>  <Form> (378)
Hydrate

>  <CAS> (378)
7298-84-2

>  <URL> (378)
http://www.selleck.cn/products/l-leucyl-l-alanine-hydrate.html

$$$$

csChFnd80/10282012012D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8505    1.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (379)
5238

>  <Formula> (379)
C5H9NO4

>  <MolWeight> (379)
147.12926

>  <Cat> (379)
S6266

>  <Name> (379)
(S)-Glutamic acid

>  <Synonyms> (379)
L-Glutamic acid

>  <Target> (379)
GluR

>  <Form> (379)
free base

>  <CAS> (379)
56-86-0

>  <URL> (379)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/10282012012D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (380)
5308

>  <Formula> (380)
C6H13NO5

>  <MolWeight> (380)
179.17112

>  <Cat> (380)
S6400

>  <Name> (380)
Glucosamine

>  <Synonyms> (380)
2-amino-2-deoxy-D-glucose

>  <Target> (380)
Others

>  <Form> (380)
Free Base

>  <CAS> (380)
3416-24-8

>  <URL> (380)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/10282012012D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    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
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    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
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (381)
5323

>  <Formula> (381)
C21H20N4O

>  <MolWeight> (381)
344.4097

>  <Cat> (381)
S6417

>  <Name> (381)
GK921

>  <Synonyms> (381)
N/A

>  <Target> (381)
Glutaminase

>  <Form> (381)
Free Base

>  <CAS> (381)
1025015-40-0

>  <URL> (381)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/10282012012D

 50 52  0  0  0  0  0  0  0  0999 V2000
    6.0084    4.4790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6962    4.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    5.3386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4970    3.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166    6.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975    4.5876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0580    6.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    3.2485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4159    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    6.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5915    5.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251    7.5284    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.7591    2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    4.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552    8.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    6.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271    8.8224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1344    2.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    2.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0211    1.3120    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.2970    1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7088    0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8812    0.5159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.4101    1.0588    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   14.4958    1.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3781    0.0543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8080    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8938    2.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8121    3.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2509    1.9728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1153    4.2438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9930    3.1489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7486    0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4771    5.6011    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.3864    3.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8346    5.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4730    6.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1782    7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8436    7.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1919    8.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5355    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5218    6.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8795    9.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    0.4840    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.6371    0.0698    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 22  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
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  6  0  0  0
 36 39  1  1  0  0  0
 36 37  1  0  0  0  0
 37 40  1  6  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (382)
5377

>  <Formula> (382)
C21H26N7Na2O17P3

>  <MolWeight> (382)
787.368663

>  <Cat> (382)
S6480

>  <Name> (382)
Triphosphopyridine nucleotide disodium salt

>  <Synonyms> (382)
NADP disodium salt

>  <Target> (382)
Others

>  <Form> (382)
disodium salt

>  <CAS> (382)
24292-60-2

>  <URL> (382)
http://www.selleck.cn/products/triphosphopyridine-nucleotide-disodium-salt.html

$$$$

csChFnd80/10282012012D

 50 56  0  0  0  0  0  0  0  0999 V2000
   16.9606    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9606    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5979    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233   10.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4702   11.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4070   10.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1161   10.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   11.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    9.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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5387

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C37H41N9O3S

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S8701

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>  <Synonyms> (383)
N/A

>  <Target> (383)
ERK

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Free Base

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1184173-73-6

>  <URL> (383)
http://www.selleck.cn/products/mk-8353-sch900353.html

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csChFnd80/10282012012D

 21 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (384)
6672

>  <Formula> (384)
C16H15N3O2

>  <MolWeight> (384)
281.3092

>  <Cat> (384)
S6506

>  <Name> (384)
Compound 401

>  <Synonyms> (384)
N/A

>  <Target> (384)
DNA-PK

>  <Form> (384)
free base

>  <CAS> (384)
168425-64-7

>  <URL> (384)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/10282012012D

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6680

>  <Formula> (385)
C21H28N8O3S2

>  <MolWeight> (385)
504.62882

>  <Cat> (385)
S6516

>  <Name> (385)
GNE-477

>  <Synonyms> (385)
N/A

>  <Target> (385)
PI3K

>  <Form> (385)
free base

>  <CAS> (385)
1032754-81-6

>  <URL> (385)
http://www.selleck.cn/products/gne-477.html

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csChFnd80/10282012012D

 28 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (386)
6689

>  <Formula> (386)
C14H9F4N5O4S

>  <MolWeight> (386)
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>  <Cat> (386)
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>  <Name> (386)
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>  <Synonyms> (386)
N/A

>  <Target> (386)
Rho

>  <Form> (386)
free base

>  <CAS> (386)
454453-49-7

>  <URL> (386)
http://www.selleck.cn/products/kobe2602.html

$$$$

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Casein Kinase

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free base

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1353867-91-0

>  <URL> (388)
http://www.selleck.cn/products/longdaysin.html

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N/A

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256925-03-8

>  <URL> (389)
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1855871-76-9

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2328073-61-4

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118409-62-4

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>  <Formula> (396)
C36H32N6O3

>  <MolWeight> (396)
596.67768

>  <Cat> (396)
S8839

>  <Name> (396)
Borussertib

>  <Synonyms> (396)
N/A

>  <Target> (396)
Akt

>  <Form> (396)
Free Base

>  <CAS> (396)
1800070-77-2

>  <URL> (396)
http://www.selleck.cn/products/borussertib.html

$$$$

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>  <Mol_ID> (397)
6859

>  <Formula> (397)
C23H16ClFN6OS

>  <MolWeight> (397)
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>  <Cat> (397)
S8853

>  <Name> (397)
Belvarafenib(GDC5573, HM95573, RG6185)

>  <Synonyms> (397)
N/A

>  <Target> (397)
Raf

>  <Form> (397)
Free Base

>  <CAS> (397)
1446113-23-0

>  <URL> (397)
http://www.selleck.cn/products/belvarafenib.html

$$$$

csChFnd80/10282012012D

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>  <Mol_ID> (398)
6872

>  <Formula> (398)
C22H23F3N4

>  <MolWeight> (398)
400.4400296

>  <Cat> (398)
S6618

>  <Name> (398)
JNJ-42153605

>  <Synonyms> (398)
N/A

>  <Target> (398)
GluR

>  <Form> (398)
Free Base

>  <CAS> (398)
1254977-87-1

>  <URL> (398)
http://www.selleck.cn/products/jnj-42153605.html

$$$$

csChFnd80/10282012012D

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M  END
>  <Mol_ID> (399)
6897

>  <Formula> (399)
C18H12N6OS

>  <MolWeight> (399)
360.39248

>  <Cat> (399)
S6656

>  <Name> (399)
VAS2870

>  <Synonyms> (399)
N/A

>  <Target> (399)
NADPH-oxidase

>  <Form> (399)
Free Base

>  <CAS> (399)
722456-31-7

>  <URL> (399)
http://www.selleck.cn/products/vas2870.html

$$$$

csChFnd80/10282012012D

 20 19  0  0  0  0  0  0  0  0999 V2000
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303727-31-3

>  <URL> (402)
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S8949

>  <Name> (404)
Olutasidenib (FT-2102)

>  <Synonyms> (404)
N/A

>  <Target> (404)
Dehydrogenase

>  <Form> (404)
Free Base

>  <CAS> (404)
1887014-12-1

>  <URL> (404)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

csChFnd80/10282012012D

 51 56  0  0  0  0  0  0  0  0999 V2000
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    9.7055    8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    8.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3451    7.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5582    8.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5582    9.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1255    9.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3451   11.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651   10.4994    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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  3 17  1  0  0  0  0
 14 18  1  0  0  0  0
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  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
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 22 23  1  0  0  0  0
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 26 21  1  0  0  0  0
 26 27  1  6  0  0  0
 25 28  1  1  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 31  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
 37 38  1  6  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  6  0  0  0
 42 27  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 47 42  1  0  0  0  0
 45 48  1  1  0  0  0
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 47 50  1  6  0  0  0
 46 51  1  6  0  0  0
M  END
>  <Mol_ID> (405)
6929

>  <Formula> (405)
C33H40O18

>  <MolWeight> (405)
724.6599

>  <Cat> (405)
S9096

>  <Name> (405)
ligustroflavone

>  <Synonyms> (405)
Nuezhenoside

>  <Target> (405)
AMPK

>  <Form> (405)
Free Base

>  <CAS> (405)
260413-62-5

>  <URL> (405)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

csChFnd80/10282012012D

 60 66  0  0  0  0  0  0  0  0999 V2000
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   10.5108    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 47  1  1  0  0  0
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M  END
>  <Mol_ID> (406)
6930

>  <Formula> (406)
C42H66O14

>  <MolWeight> (406)
794.96504

>  <Cat> (406)
S9116

>  <Name> (406)
Chikusetsusaponin Iva

>  <Synonyms> (406)
Calenduloside F

>  <Target> (406)
Immunology & Inflammation related

>  <Form> (406)
Free Base

>  <CAS> (406)
51415-02-2

>  <URL> (406)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

csChFnd80/10282012012D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (407)
6952

>  <Formula> (407)
C8H9ClN2O2S

>  <MolWeight> (407)
232.68726

>  <Cat> (407)
S2434

>  <Name> (407)
IDRA-21

>  <Synonyms> (407)
N/A

>  <Target> (407)
GluR

>  <Form> (407)
Free Base

>  <CAS> (407)
22503-72-6

>  <URL> (407)
http://www.selleck.cn/products/idra-21.html

$$$$

csChFnd80/10282012012D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (408)
6963

>  <Formula> (408)
C12H11N3O

>  <MolWeight> (408)
213.23524

>  <Cat> (408)
S2645

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>  <Synonyms> (408)
N/A

>  <Target> (408)
GluR

>  <Form> (408)
Free Base

>  <CAS> (408)
31993-01-8

>  <URL> (408)
http://www.selleck.cn/products/sib-1757.html

$$$$

csChFnd80/10282012012D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (409)
6964

>  <Formula> (409)
C15H16N6O3

>  <MolWeight> (409)
328.32594

>  <Cat> (409)
S6684

>  <Name> (409)
IOX4

>  <Synonyms> (409)
N/A

>  <Target> (409)
HIF

>  <Form> (409)
Free Base

>  <CAS> (409)
1154097-71-8

>  <URL> (409)
http://www.selleck.cn/products/iox4.html

$$$$

csChFnd80/10282012012D

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M  END
>  <Mol_ID> (410)
6984

>  <Formula> (410)
C46H51F3N6O8S2

>  <MolWeight> (410)
937.0577496

>  <Cat> (410)
S8953

>  <Name> (410)
ASP4132

>  <Synonyms> (410)
N/A

>  <Target> (410)
AMPK

>  <Form> (410)
Free Base

>  <CAS> (410)
1640294-30-9

>  <URL> (410)
http://www.selleckchem.com/products/asp4132.html

$$$$

csChFnd80/10282012012D

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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (411)
6985

>  <Formula> (411)
C26H23N5O2

>  <MolWeight> (411)
437.49312

>  <Cat> (411)
S8961

>  <Name> (411)
Alobresib (GS-5829)

>  <Synonyms> (411)
N/A

>  <Target> (411)
Epigenetic Reader Do

>  <Form> (411)
Free Base

>  <CAS> (411)
1637771-14-2

>  <URL> (411)
http://www.selleckchem.com/products/alobresib.html

$$$$

csChFnd80/10282012012D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
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M  END
>  <Mol_ID> (412)
7012

>  <Formula> (412)
C17H11BrFN3O2

>  <MolWeight> (412)
388.1905432

>  <Cat> (412)
S6786

>  <Name> (412)
ERK5-IN-2

>  <Synonyms> (412)
N/A

>  <Target> (412)
ERK

>  <Form> (412)
Free Base

>  <CAS> (412)
1888305-96-1

>  <URL> (412)
http://www.selleckchem.com/products/erk5-in-2.html

$$$$

csChFnd80/10282012012D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  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
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  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  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 14  1  0  0  0  0
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  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (413)
7022

>  <Formula> (413)
C14H17NO3

>  <MolWeight> (413)
247.28968

>  <Cat> (413)
S6804

>  <Name> (413)
CX546

>  <Synonyms> (413)
N/A

>  <Target> (413)
GluR

>  <Form> (413)
Free Base

>  <CAS> (413)
215923-54-9

>  <URL> (413)
http://www.selleckchem.com/products/cx546.html

$$$$

csChFnd80/10282012012D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.7077    0.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (414)
7046

>  <Formula> (414)
C19H18N4O4

>  <MolWeight> (414)
366.37062

>  <Cat> (414)
S0103

>  <Name> (414)
ML327

>  <Synonyms> (414)
N/A

>  <Target> (414)
c-Myc

>  <Form> (414)
Free Base

>  <CAS> (414)
1883510-31-3

>  <URL> (414)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/10282012012D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 16 18  1  0  0  0  0
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 23  3  1  0  0  0  0
 23 24  1  0  0  0  0
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 30  4  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (415)
7113

>  <Formula> (415)
C21H25F2N7O2

>  <MolWeight> (415)
445.4657064

>  <Cat> (415)
S8784

>  <Name> (415)
PQR620

>  <Synonyms> (415)
N/A

>  <Target> (415)
mTOR

>  <Form> (415)
Free Base

>  <CAS> (415)
1927857-56-4

>  <URL> (415)
http://www.selleckchem.com/products/pqr620.html

$$$$

csChFnd80/10282012012D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  3  6  1  0  0  0  0
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M  END
>  <Mol_ID> (416)
7124

>  <Formula> (416)
C11H13NOS

>  <MolWeight> (416)
207.29202

>  <Cat> (416)
S0023

>  <Name> (416)
K-Ras-IN-1

>  <Target> (416)
Ras

>  <Form> (416)
free base

>  <CAS> (416)
84783-01-7

>  <URL> (416)
http://www.selleckchem.com/products/k-ras-in-1.html

$$$$

csChFnd80/10282012012D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    9.9161   11.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8420   11.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1780   11.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
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  8 23  1  0  0  0  0
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 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (417)
7141

>  <Formula> (417)
C21H25N3O5S

>  <MolWeight> (417)
431.5053

>  <Cat> (417)
S0178

>  <Name> (417)
GLX351322

>  <Target> (417)
NADPH-oxidase

>  <Form> (417)
free base

>  <CAS> (417)
835598-94-2

>  <URL> (417)
http://www.selleckchem.com/products/glx351322.html

$$$$

csChFnd80/10282012012D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
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M  END
>  <Mol_ID> (418)
7173

>  <Formula> (418)
C14H10N4O3S

>  <MolWeight> (418)
314.3192

>  <Cat> (418)
S0458

>  <Name> (418)
KY1220

>  <Target> (418)
Wnt/beta-catenin

>  <Form> (418)
free base

>  <CAS> (418)
292168-79-7

>  <URL> (418)
http://www.selleckchem.com/products/ky1220.html

$$$$

csChFnd80/10282012012D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (419)
7187

>  <Formula> (419)
C17H17N3O

>  <MolWeight> (419)
279.33638

>  <Cat> (419)
S0777

>  <Name> (419)
APX-115 free base

>  <Target> (419)
NADPH-oxidase

>  <Form> (419)
free base

>  <CAS> (419)
1270084-92-8

>  <URL> (419)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/10282012012D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (420)
7199

>  <Formula> (420)
C26H30FNO7S

>  <MolWeight> (420)
519.5823032

>  <Cat> (420)
S0994

>  <Name> (420)
Ipragliflozin L-Proline

>  <Target> (420)
SGLT

>  <Form> (420)
free base

>  <CAS> (420)
951382-34-6

>  <URL> (420)
http://www.selleckchem.com/products/ipragliflozin-l-proline.html

$$$$

csChFnd80/10282012012D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    4.8387    7.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2780    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5409    5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    8.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    7.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822    8.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9656    5.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    9.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 28  1  0  0  0  0
  3 34  1  0  0  0  0
  4 29  1  0  0  0  0
  4 35  1  0  0  0  0
  5 32  1  0  0  0  0
  5 36  1  0  0  0  0
  6 33  1  0  0  0  0
  6 37  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 13  1  0  0  0  0
 10 16  1  6  0  0  0
 11 12  1  1  0  0  0
 11 17  1  0  0  0  0
 18 14  1  6  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 21 26  1  0  0  0  0
 21 30  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 28 29  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (421)
7227

>  <Formula> (421)
C29H42Cl2N2O4

>  <MolWeight> (421)
553.56078

>  <Cat> (421)
S3239

>  <Name> (421)
Emetine Dihydrochloride

>  <Target> (421)
HIF

>  <Form> (421)
Dihydrochloride

>  <CAS> (421)
316-42-7

>  <URL> (421)
http://www.selleckchem.com/products/emetine-dihydrochloride.html

$$$$

csChFnd80/10282012012D

 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
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8371    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    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
  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> (422)
7229

>  <Formula> (422)
C17H18O4

>  <MolWeight> (422)
286.32242

>  <Cat> (422)
S3241

>  <Name> (422)
Loureirin A

>  <Target> (422)
Akt

>  <Form> (422)
free base

>  <CAS> (422)
119425-89-7

>  <URL> (422)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/10282012012D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (423)
7230

>  <Formula> (423)
C18H20O5

>  <MolWeight> (423)
316.3484

>  <Cat> (423)
S3242

>  <Name> (423)
Loureirin B

>  <Target> (423)
PAI-1

>  <Form> (423)
free base

>  <CAS> (423)
119425-90-0

>  <URL> (423)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/10282012012D

 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> (424)
7276

>  <Formula> (424)
C16H12O6

>  <MolWeight> (424)
300.26288

>  <Cat> (424)
S3296

>  <Name> (424)
Hispidulin

>  <Target> (424)
Pim

>  <Form> (424)
free base

>  <CAS> (424)
1447-88-7

>  <URL> (424)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/10282012012D

 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
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (425)
7279

>  <Formula> (425)
C19H18NO4+

>  <MolWeight> (425)
324.35052

>  <Cat> (425)
S3299

>  <Name> (425)
Demethyleneberberine

>  <Target> (425)
Peroxidases

>  <Form> (425)
free base

>  <CAS> (425)
25459-91-0

>  <URL> (425)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/10282012012D

 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
    4.8497    7.7000    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
    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
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    3.5000    0.0000 Cl  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    6.3000    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
    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
    6.0622    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
   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
    9.6995    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
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (426)
7296

>  <Formula> (426)
C27H33ClN2O4

>  <MolWeight> (426)
485.01492

>  <Cat> (426)
S6760

>  <Name> (426)
LM22B-10

>  <Target> (426)
Trk receptor

>  <Form> (426)
free base

>  <CAS> (426)
342777-54-2

>  <URL> (426)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/10282012012D

 17 19  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
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    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    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  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
  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  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
  9 13  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
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (427)
7300

>  <Formula> (427)
C13H15NO3

>  <MolWeight> (427)
233.2631

>  <Cat> (427)
S6803

>  <Name> (427)
1-BCP

>  <Target> (427)
GluR

>  <Form> (427)
free base

>  <CAS> (427)
34023-62-6

>  <URL> (427)
http://www.selleckchem.com/products/1-bcp.html

$$$$

csChFnd80/10282012012D

 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
    7.3870    8.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6041   10.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4574    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918    5.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3041    8.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7041    6.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4041    7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 24  1  0  0  0  0
  5 30  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  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
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (428)
7301

>  <Formula> (428)
C27H24N6

>  <MolWeight> (428)
432.51966

>  <Cat> (428)
S6811

>  <Name> (428)
Miransertib (ARQ-092)

>  <Target> (428)
Akt

>  <Form> (428)
free base

>  <CAS> (428)
1313881-70-7

>  <URL> (428)
http://www.selleckchem.com/products/miransertib.html

$$$$

csChFnd80/10282012012D

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.8000    0.0000 N   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
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1241    7.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3313    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3313    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1205    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5454    7.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7570    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    7.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1822    9.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3946    8.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1822    6.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    8.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    9.1166    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  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
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 30 31  1  0  0  0  0
 26 29  1  0  0  0  0
 37 38  1  0  0  0  0
 25 37  1  0  0  0  0
 22 23  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <Mol_ID> (429)
7327

>  <Formula> (429)
C33H36N2O3

>  <MolWeight> (429)
508.65054

>  <Cat> (429)
S6905

>  <Name> (429)
MCP110

>  <Target> (429)
Ras

>  <Form> (429)
free base

>  <CAS> (429)
521310-51-0

>  <URL> (429)
http://www.selleckchem.com/products/mcp110.html

$$$$

csChFnd80/10282012012D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (430)
7328

>  <Formula> (430)
C10H20O2

>  <MolWeight> (430)
172.2646

>  <Cat> (430)
S6906

>  <Name> (430)
Capric acid

>  <Target> (430)
GluR

>  <Form> (430)
free base

>  <CAS> (430)
334-48-5

>  <URL> (430)
http://www.selleckchem.com/products/capric-acid.html

$$$$

csChFnd80/10282012012D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.8953    4.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    3.9556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8572    5.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8168    6.1715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6043    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9877    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    1.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3877    2.7433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0877    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4877    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1877    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5877    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6877    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0780    1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9631    7.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    3.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0741    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911    1.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    2.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    3.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    5.8948    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 20  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  4 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  2  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  3  0  0  0  0
 30 33  1  0  0  0  0
 27 28  1  0  0  0  0
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  1 23  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (431)
7335

>  <Formula> (431)
C27H33N5O4S

>  <MolWeight> (431)
523.64702

>  <Cat> (431)
S8449

>  <Name> (431)
VH298

>  <Target> (431)
E3 Ligase 

>  <Form> (431)
free base

>  <CAS> (431)
2097381-85-4

>  <URL> (431)
http://www.selleckchem.com/products/vh298.html

$$$$

csChFnd80/10282012012D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8517    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4226    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7064    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8005    0.0000 N   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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  2  0  0  0  0
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  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (432)
7340

>  <Formula> (432)
C6H9N3O3

>  <MolWeight> (432)
171.15396

>  <Cat> (432)
S8620

>  <Name> (432)
6-Diazo-5-oxo-L-norleucine

>  <Target> (432)
Glutaminase

>  <Form> (432)
free base

>  <CAS> (432)
157-03-9

>  <URL> (432)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/10282012012D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.3641   11.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0636    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.6587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    1.3682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1484    4.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2139    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8512    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 40  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 33  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 34  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 29  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 19 27  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 25 33  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
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 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (433)
7347

>  <Formula> (433)
C26H16ClF9N2O2

>  <MolWeight> (433)
594.8560688

>  <Cat> (433)
S8905

>  <Name> (433)
MYCi361

>  <Target> (433)
c-Myc

>  <Form> (433)
free base

>  <CAS> (433)
2289690-31-7

>  <URL> (433)
http://www.selleckchem.com/products/myci361.html

$$$$

csChFnd80/10282012012D

 37 40  0  0  0  0  0  0  0  0999 V2000
   11.8512    2.1413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0636   11.2413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.7095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0636    5.6413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512    3.7289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    6.1538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    7.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2178    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8512    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 37  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
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  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 30  1  0  0  0  0
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 31 33  2  0  0  0  0
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 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (434)
7348

>  <Formula> (434)
C25H16Cl2F6N2O2

>  <MolWeight> (434)
561.3031592

>  <Cat> (434)
S8906

>  <Name> (434)
MYCi975

>  <Target> (434)
c-Myc

>  <Form> (434)
free base

>  <CAS> (434)
2289691-01-4

>  <URL> (434)
http://www.selleckchem.com/products/myci975.html

$$$$

csChFnd80/10282012012D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    0.5124    7.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    6.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5669    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2230836-55-0

>  <URL> (435)
http://www.selleckchem.com/products/bi-3406.html

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free base

>  <CAS> (436)
666842-36-0

>  <URL> (436)
http://www.selleckchem.com/products/kga-2727.html

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csChFnd80/10282012012D

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>  <MolWeight> (437)
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>  <Cat> (437)
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>  <Form> (437)
free base

>  <CAS> (437)
1415925-18-6

>  <URL> (437)
http://www.selleckchem.com/products/gsk2795039.html

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csChFnd80/10282012012D

 22 23  0  0  0  0  0  0  0  0999 V2000
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>  <CAS> (438)
1422365-93-2

>  <URL> (438)
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    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  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 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (439)
7368

>  <Formula> (439)
C18H32O3

>  <MolWeight> (439)
296.44488

>  <Cat> (439)
S9611

>  <Name> (439)
ABTL-0812

>  <Target> (439)
Others

>  <Form> (439)
free base

>  <CAS> (439)
57818-44-7

>  <URL> (439)
http://www.selleckchem.com/products/abtl-0812.html

$$$$
