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>  <Mol_ID> (1)
13

>  <Formula> (1)
C53H84NO14P

>  <MolWeight> (1)
990.206121

>  <Cat> (1)
S1022

>  <Name> (1)
Deforolimus (MK-8669) 

>  <Synonyms> (1)
AP23573, MK-8669

>  <Target> (1)
mTOR

>  <Form> (1)
Free Base

>  <CAS> (1)
572924-54-0

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

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

>  <Formula> (2)
C19H16N4O3

>  <MolWeight> (2)
348.35534

>  <Cat> (2)
S1038

>  <Name> (2)
PI-103

>  <Synonyms> (2)
N/A

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

>  <Form> (2)
Free Base

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

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

$$$$
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M  END
>  <Mol_ID> (3)
27

>  <Formula> (3)
C51H79NO13

>  <MolWeight> (3)
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>  <Cat> (3)
S1039

>  <Name> (3)
Rapamycin (Sirolimus)

>  <Synonyms> (3)
N/A 

>  <Target> (3)
mTOR 

>  <Form> (3)
Free Base

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

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

$$$$
OSU 03012.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (4)
67

>  <Formula> (4)
C26H19F3N4O

>  <MolWeight> (4)
460.4504696

>  <Cat> (4)
S1106

>  <Name> (4)
OSU-03012 (AR-12)

>  <Synonyms> (4)
AR-12 

>  <Target> (4)
PDK-1

>  <Form> (4)
Free Base

>  <CAS> (4)
742112-33-0

>  <URL> (4)
http://www.selleckchem.com/products/OSU-03012.html

$$$$
Everolimus.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (5)
74

>  <Formula> (5)
C53H83NO14

>  <MolWeight> (5)
958.22442

>  <Cat> (5)
S1120

>  <Name> (5)
Everolimus (RAD001)

>  <Synonyms> (5)
Certican, Zortress, Afinitor

>  <Target> (5)
mTOR

>  <Form> (5)
Free Base

>  <CAS> (5)
159351-69-6

>  <URL> (5)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
untitled.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (6)
102

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C21H20N4

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JNJ 26854165 (Serdemetan)

>  <Synonyms> (6)
N/A 

>  <Target> (6)
p53 

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Free Base

>  <CAS> (6)
881202-45-5

>  <URL> (6)
http://www.selleckchem.com/products/JNJ-26854165.html

$$$$
Raltitrexed.cdx
csChFnd80/10281914572D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (7)
119

>  <Formula> (7)
C21H22N4O6S

>  <MolWeight> (7)
458.48758

>  <Cat> (7)
S1192

>  <Name> (7)
Raltitrexed (Tomudex)

>  <Synonyms> (7)
N/A 

>  <Target> (7)
DNA/RNA Synthesis

>  <Form> (7)
Free Base

>  <CAS> (7)
112887-68-0

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/10281914572D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (8)
127

>  <Formula> (8)
C4H3FN2O2

>  <MolWeight> (8)
130.0772232

>  <Cat> (8)
S1209

>  <Name> (8)
Adrucil (Fluorouracil)

>  <Synonyms> (8)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (8)
DNA/RNA Synthesis

>  <Form> (8)
Free Base

>  <CAS> (8)
51-21-8

>  <URL> (8)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/10281914572D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (9)
128

>  <Formula> (9)
C20H22N8O5

>  <MolWeight> (9)
454.43928

>  <Cat> (9)
S1210

>  <Name> (9)
Abitrexate (Methotrexate)

>  <Synonyms> (9)
Methotrexate, Rheumatrex, Trexall

>  <Target> (9)
DHFR

>  <Form> (9)
Free Base

>  <CAS> (9)
21672

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

$$$$
Clofarabine.cdx
csChFnd80/10281914572D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (10)
131

>  <Formula> (10)
C10H11ClFN5O3

>  <MolWeight> (10)
303.6774432

>  <Cat> (10)
S1218

>  <Name> (10)
Clofarabine

>  <Synonyms> (10)
Clolar, Evoltra

>  <Target> (10)
DNA/RNA Synthesis

>  <Form> (10)
Free Base

>  <CAS> (10)
123318-82-1

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

$$$$
KU-0063794.cdx
csChFnd80/10281914572D

 34 38  0  0  0  0  0  0  0  0999 V2000
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mTOR 

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Free Base

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938440-64-3

>  <URL> (11)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
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csChFnd80/10281914572D

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2-Methoxyestradiol

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2-ME2

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HIF

>  <Form> (12)
Free Base

>  <CAS> (12)
362-07-2

>  <URL> (12)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
WYE-354.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (13)
158

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C24H29N7O5

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S1266

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WYE-354

>  <Synonyms> (13)
N/A

>  <Target> (13)
mTOR 

>  <Form> (13)
Free Base

>  <CAS> (13)
1062169-56-5

>  <URL> (13)
http://www.selleckchem.com/products/WYE-354.html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (14)
193

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C24H25FNNaO4

>  <MolWeight> (14)
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>  <Cat> (14)
S1909

>  <Name> (14)
Fluvastatin sodium (Lescol)

>  <Synonyms> (14)
Vastin

>  <Target> (14)
HMG-CoA Reductase

>  <Form> (14)
Sodium

>  <CAS> (14)
93957-55-2

>  <URL> (14)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/10281914572D

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    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  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
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  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
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 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (15)
265

>  <Formula> (15)
C24H35Cl2N3O4

>  <MolWeight> (15)
500.4584

>  <Cat> (15)
S1425

>  <Name> (15)
Ranolazine dihydrochloride

>  <Synonyms> (15)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (15)
Calcium Channel

>  <Form> (15)
Dihydrochloride

>  <CAS> (15)
95635-56-6

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

$$$$
Topiramate.cdx
csChFnd80/10281914572D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4 10  1  1  0  0  0
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 13 14  1  0  0  0  0
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 14 16  2  0  0  0  0
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  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (16)
272

>  <Formula> (16)
C12H21NO8S

>  <MolWeight> (16)
339.36204

>  <Cat> (16)
S1438

>  <Name> (16)
Topiramate

>  <Synonyms> (16)
Topamax

>  <Target> (16)
Carbonic Anhydrase

>  <Form> (16)
Free Base

>  <CAS> (16)
97240-79-4

>  <URL> (16)
http://www.selleckchem.com/products/Topiramate.html

$$$$
P529.cdx
csChFnd80/10281914572D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1024    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 15  1  0  0  0  0
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 21 27  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (17)
317

>  <Formula> (17)
C24H22O6

>  <MolWeight> (17)
406.42788

>  <Cat> (17)
S2238

>  <Name> (17)
Palomid 529

>  <Synonyms> (17)
P529

>  <Target> (17)
mTOR

>  <Form> (17)
Free Base

>  <CAS> (17)
914913-88-5

>  <URL> (17)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/10281914572D

 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    7.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7830    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1806    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10  1  1  0  0  0  0
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 31 24  1  0  0  0  0
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 38 43  1  0  0  0  0
M  END
>  <Mol_ID> (18)
318

>  <Formula> (18)
C31H29N5O6S

>  <MolWeight> (18)
599.65686

>  <Cat> (18)
S1523

>  <Name> (18)
XL765

>  <Synonyms> (18)
N/A 

>  <Target> (18)
PI3K, mTOR

>  <Form> (18)
Free Base

>  <CAS> (18)
1349796-36-6

>  <URL> (18)
http://www.selleckchem.com/products/XL765(SAR245409).html#

$$$$
AZD 8055.cdx
csChFnd80/10281914572D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 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
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 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 21  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  6  0  0  0
 22 34  1  6  0  0  0
M  END
>  <Mol_ID> (19)
339

>  <Formula> (19)
C25H31N5O4

>  <MolWeight> (19)
465.54474

>  <Cat> (19)
S1555

>  <Name> (19)
AZD8055

>  <Synonyms> (19)
N/A 

>  <Target> (19)
mTOR

>  <Form> (19)
Free Base

>  <CAS> (19)
1009298-09-2

>  <URL> (19)
http://www.selleckchem.com/products/AZD8055.html

$$$$
PHT-427.cdx
csChFnd80/10281914572D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   13.7581   10.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1581   10.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8581   11.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2581   11.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9581   12.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3581   12.6096    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
  7  9  1  0  0  0  0
  7 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 11  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (20)
341

>  <Formula> (20)
C20H31N3O2S2

>  <MolWeight> (20)
409.60904

>  <Cat> (20)
S1556

>  <Name> (20)
PHT-427

>  <Synonyms> (20)
N/A 

>  <Target> (20)
Akt, PDK-1

>  <Form> (20)
Free Base

>  <CAS> (20)
1191951-57-1

>  <URL> (20)
http://www.selleckchem.com/products/PHT-427.html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/10281914572D

 25 28  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
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    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
  5  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
  7 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
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (21)
363

>  <Formula> (21)
C22H17ClN2

>  <MolWeight> (21)
344.83678

>  <Cat> (21)
S1606

>  <Name> (21)
Clotrimazole (Canesten)

>  <Synonyms> (21)
Lotrimin, Mycelex, Canesten

>  <Target> (21)
Antifection

>  <Form> (21)
Free Base

>  <CAS> (21)
23593-75-1

>  <URL> (21)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/10281914572D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (22)
371

>  <Formula> (22)
C11H12N4O3S

>  <MolWeight> (22)
280.30298

>  <Cat> (22)
S1618

>  <Name> (22)
Sulfameter (Bayrena)

>  <Synonyms> (22)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (22)
DHFR

>  <Form> (22)
Free Base

>  <CAS> (22)
651-06-9

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

$$$$
ALLI (orlistat).cdx
csChFnd80/10281914572D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    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  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (23)
379

>  <Formula> (23)
C29H53NO5

>  <MolWeight> (23)
495.73482

>  <Cat> (23)
S1629

>  <Name> (23)
Orlistat (Alli, Xenical)

>  <Synonyms> (23)
Tetrahydrolipstatin

>  <Target> (23)
Lipase

>  <Form> (23)
Free Base

>  <CAS> (23)
96829-58-2

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

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/10281914572D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (24)
441

>  <Formula> (24)
C11H15NO5

>  <MolWeight> (24)
241.2405

>  <Cat> (24)
S1736

>  <Name> (24)
Methocarbamol (Robaxin)

>  <Synonyms> (24)
Robaxin

>  <Target> (24)
Carbonic Anhydrase

>  <Form> (24)
Free Base

>  <CAS> (24)
532-03-6

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/10281914572D

 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
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  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
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  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
 29 31  2  0  0  0  0
 27 32  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (25)
448

>  <Formula> (25)
C50H46CaF2N2O8

>  <MolWeight> (25)
880.9836464

>  <Cat> (25)
S1759

>  <Name> (25)
Pitavastatin calcium (Livalo)

>  <Synonyms> (25)
Livalo

>  <Target> (25)
HMG-CoA Reductase

>  <Form> (25)
Calcium salt

>  <CAS> (25)
147526-32-7

>  <URL> (25)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/10281914572D

 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
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   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
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    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  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  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (26)
463

>  <Formula> (26)
C25H38O5

>  <MolWeight> (26)
418.56622

>  <Cat> (26)
S1792

>  <Name> (26)
Simvastatin (Zocor)

>  <Synonyms> (26)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (26)
HMG-CoA Reductase

>  <Form> (26)
Free Base

>  <CAS> (26)
79902-63-9

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

$$$$
RANEXA (ranolazine).cdx
csChFnd80/10281914572D

 31 33  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
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    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (27)
466

>  <Formula> (27)
C24H33N3O4

>  <MolWeight> (27)
427.53652

>  <Cat> (27)
S1799

>  <Name> (27)
Ranolazine (Ranexa)

>  <Synonyms> (27)
Ranexa

>  <Target> (27)
Calcium Channel

>  <Form> (27)
Free Base

>  <CAS> (27)
95635-55-5

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/10281914572D

 10 10  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
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    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
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (28)
482

>  <Formula> (28)
C6H7N3O

>  <MolWeight> (28)
137.13928

>  <Cat> (28)
S1937

>  <Name> (28)
Isoniazid (Tubizid)

>  <Synonyms> (28)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (28)
Angiogenesis

>  <Form> (28)
Free Base

>  <CAS> (28)
54-85-3

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/10281914572D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (29)
486

>  <Formula> (29)
C4H12ClN5

>  <MolWeight> (29)
165.62458

>  <Cat> (29)
S1950

>  <Name> (29)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (29)
Glucophage, Riomet, Diabex

>  <Target> (29)
Others

>  <Form> (29)
Hydrochloride

>  <CAS> (29)
1115-70-4

>  <URL> (29)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
pyrimethamine.cdx
csChFnd80/10281914572D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (30)
499

>  <Formula> (30)
C12H13ClN4

>  <MolWeight> (30)
248.71142

>  <Cat> (30)
S2006

>  <Name> (30)
Pyrimethamine

>  <Synonyms> (30)
Daraprim

>  <Target> (30)
NULL

>  <Form> (30)
Free Base

>  <CAS> (30)
58-14-0

>  <URL> (30)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
PP442.cdx
csChFnd80/10281914572D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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M  END
>  <Mol_ID> (31)
594

>  <Formula> (31)
C16H16N6O

>  <MolWeight> (31)
308.33784

>  <Cat> (31)
S2218

>  <Name> (31)
Torkinib (PP242)

>  <Synonyms> (31)
TORKinib 

>  <Target> (31)
mTOR

>  <Form> (31)
Free Base

>  <CAS> (31)
1092351-67-1

>  <URL> (31)
http://www.selleckchem.com/products/PP242.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/10281914572D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (32)
597

>  <Formula> (32)
C22H18O11

>  <MolWeight> (32)
458.37172

>  <Cat> (32)
S2250

>  <Name> (32)
(-)-Epigallocatechin gallate

>  <Synonyms> (32)
EGCG

>  <Target> (32)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (32)
Free Base

>  <CAS> (32)
989-51-5

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

$$$$
Kaempferol.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (33)
644

>  <Formula> (33)
C15H10O6

>  <MolWeight> (33)
286.2363

>  <Cat> (33)
S2314

>  <Name> (33)
Kaempferol

>  <Synonyms> (33)
N/A

>  <Target> (33)
Estrogen/progestogen Receptor modulator

>  <Form> (33)
Free Base

>  <CAS> (33)
520-18-3

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

$$$$
Parthenolide.cdx
csChFnd80/10281914572D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (34)
664

>  <Formula> (34)
C15H20O3

>  <MolWeight> (34)
248.3175

>  <Cat> (34)
S2341

>  <Name> (34)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (34)
N/A 

>  <Target> (34)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (34)
Free Base

>  <CAS> (34)
20554-84-1

>  <URL> (34)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
GSK2126458.cdx
csChFnd80/10281914572D

 36 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (35)
719

>  <Formula> (35)
C25H17F2N5O3S

>  <MolWeight> (35)
505.4959864

>  <Cat> (35)
S2658

>  <Name> (35)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (35)
N/A 

>  <Target> (35)
PI3K, mTOR

>  <Form> (35)
Free Base

>  <CAS> (35)
1086062-66-9 

>  <URL> (35)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (36)
759

>  <Formula> (36)
C10H16ClN5

>  <MolWeight> (36)
241.72054

>  <Cat> (36)
S2542

>  <Name> (36)
Phenformin hydrochloride 

>  <Synonyms> (36)
N/A

>  <Target> (36)
AMPK

>  <Form> (36)
Hydrochloride 

>  <CAS> (36)
834-28-6

>  <URL> (36)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
OSI-027.cdx
csChFnd80/10281914572D

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mTOR

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Free Base

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936890-98-1

>  <URL> (37)
http://www.selleckchem.com/products/OSI027.html

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N/A

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DNA-PK, mTOR, PDGF

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Free Base

>  <CAS> (38)
1092788-83-4

>  <URL> (38)
http://www.selleckchem.com/products/PP121.html

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802

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mTOR

>  <Form> (39)
Free Base

>  <CAS> (39)
1062159-35-6 

>  <URL> (39)
http://www.selleckchem.com/products/way-600.html

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mTOR

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Free Base

>  <CAS> (40)
1144068-46-1

>  <URL> (40)
http://www.selleckchem.com/products/wye-125132.html

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M  END
>  <Mol_ID> (41)
815

>  <Formula> (41)
C21H20O6

>  <MolWeight> (41)
368.3799

>  <Cat> (41)
S1848

>  <Name> (41)
Curcumin

>  <Synonyms> (41)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (41)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (41)
Free Base

>  <CAS> (41)
458-37-7

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

$$$$
Clinofbrate.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (42)
820

>  <Formula> (42)
C28H36O6

>  <MolWeight> (42)
468.58184

>  <Cat> (42)
S2664

>  <Name> (42)
Clinofibrate

>  <Synonyms> (42)
Lipoclin

>  <Target> (42)
RAAS

>  <Form> (42)
Free Base

>  <CAS> (42)
30299-08-2

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

$$$$
GDC 0980.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (43)
843

>  <Formula> (43)
C23H30N8O3S

>  <MolWeight> (43)
498.6011

>  <Cat> (43)
S2696

>  <Name> (43)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (43)
N/A 

>  <Target> (43)
mTOR, PI3K

>  <Form> (43)
Free Base

>  <CAS> (43)
1032754-93-0

>  <URL> (43)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
INK 128.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (44)
856

>  <Formula> (44)
C15H15N7O

>  <MolWeight> (44)
309.3259

>  <Cat> (44)
S2811

>  <Name> (44)
INK 128 (MLN0128)

>  <Synonyms> (44)
N/A 

>  <Target> (44)
mTOR 

>  <Form> (44)
Free Base

>  <CAS> (44)
1224844-38-5

>  <URL> (44)
http://www.selleckchem.com/products/ink128.html

$$$$
PF-04691502.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (45)
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>  <Formula> (45)
C22H27N5O4

>  <MolWeight> (45)
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>  <Name> (45)
PF-04691502

>  <Synonyms> (45)
N/A

>  <Target> (45)
mTOR, PI3K, Akt

>  <Form> (45)
Free Base

>  <CAS> (45)
1013101-36-4 

>  <URL> (45)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Bifonazole.cdx
csChFnd80/10281914572D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18  8  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (46)
886

>  <Formula> (46)
C22H18N2

>  <MolWeight> (46)
310.39172

>  <Cat> (46)
S1854

>  <Name> (46)
Bifonazole

>  <Synonyms> (46)
N/A

>  <Target> (46)
Antifection

>  <Form> (46)
Free Base

>  <CAS> (46)
60628-96-8

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

$$$$
Lonidamine.cdx
csChFnd80/10281914572D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (47)
899

>  <Formula> (47)
C15H10Cl2N2O2

>  <MolWeight> (47)
321.1581

>  <Cat> (47)
S2610

>  <Name> (47)
Lonidamine

>  <Synonyms> (47)
N/A

>  <Target> (47)
Others

>  <Form> (47)
Free Base

>  <CAS> (47)
50264-69-2

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

$$$$
NVP-BGT226.cdx
csChFnd80/10281914572D

 47 51  0  0  0  0  0  0  0  0999 V2000
   12.0829    7.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0829    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7476    5.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9822    8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4149   10.2446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2434    8.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761    9.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   10.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   10.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    9.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  1  0  0  0  0
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 15 41  1  0  0  0  0
M  END
>  <Mol_ID> (48)
950

>  <Formula> (48)
C32H29F3N6O6

>  <MolWeight> (48)
650.6044696

>  <Cat> (48)
S2749

>  <Name> (48)
NVP-BGT226

>  <Synonyms> (48)
N/A 

>  <Target> (48)
PI3K, mTOR

>  <Form> (48)
Maleate

>  <CAS> (48)
1245537-68-1

>  <URL> (48)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
BX-795.cdx
csChFnd80/10281914572D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3401    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8768    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1136    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 34  2  0  0  0  0
M  END
>  <Mol_ID> (49)
959

>  <Formula> (49)
C23H26IN7O2S

>  <MolWeight> (49)
591.46771

>  <Cat> (49)
S1274

>  <Name> (49)
BX-795

>  <Synonyms> (49)
N/A

>  <Target> (49)
PDK-1, IKK

>  <Form> (49)
Free Base

>  <CAS> (49)
702675-74-9

>  <URL> (49)
http://www.selleckchem.com/products/bx-795.html

$$$$
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csChFnd80/10281914572D

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  1 16  1  0  0  0  0
 26 27  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> (54)
1012

>  <Formula> (54)
C24H15F3N4O

>  <MolWeight> (54)
432.3973096

>  <Cat> (54)
S2817

>  <Name> (54)
Torin 2

>  <Synonyms> (54)
N/A 

>  <Target> (54)
mTOR

>  <Form> (54)
Free Base

>  <CAS> (54)
1223001-51-1

>  <URL> (54)
http://www.selleckchem.com/products/torin-2.html

$$$$
Pravastatin sodium.cdx
csChFnd80/10281914572D

 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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   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 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> (55)
1017

>  <Formula> (55)
C23H35NaO7

>  <MolWeight> (55)
446.50957

>  <Cat> (55)
S3036

>  <Name> (55)
Pravastatin sodium

>  <Synonyms> (55)
Selektine 

>  <Target> (55)
HMG-CoA Reductase

>  <Form> (55)
Free Base

>  <CAS> (55)
81131-70-6

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

$$$$
Tioxolone.cdx
csChFnd80/10281914572D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (56)
1033

>  <Formula> (56)
C7H4O3S

>  <MolWeight> (56)
168.16986

>  <Cat> (56)
S2603

>  <Name> (56)
Tioxolone

>  <Synonyms> (56)
N/A 

>  <Target> (56)
Carbonic Anhydrase

>  <Form> (56)
Free Base

>  <CAS> (56)
4991-65-5

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

$$$$
Brinzolamide.cdx
csChFnd80/10281914572D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    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  2  0  0  0  0
  1  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (57)
1051

>  <Formula> (57)
C12H21N3O5S3

>  <MolWeight> (57)
383.50724

>  <Cat> (57)
S3178

>  <Name> (57)
Brinzolamide

>  <Synonyms> (57)
Azopt 

>  <Target> (57)
Carbonic Anhydrase

>  <Form> (57)
Free Base

>  <CAS> (57)
138890-62-7

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

$$$$
U-104.cdx
csChFnd80/10281914572D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 O   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
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
    3.6373    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
    1.2124    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
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  2  6  2  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  3 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  3  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (58)
1113

>  <Formula> (58)
C13H12FN3O3S

>  <MolWeight> (58)
309.3160832

>  <Cat> (58)
S2866

>  <Name> (58)
U-104

>  <Synonyms> (58)
N/A

>  <Target> (58)
Carbonic Anhydrase

>  <Form> (58)
Free Base

>  <CAS> (58)
178606-66-1

>  <URL> (58)
http://www.selleckchem.com/products/u-104.html

$$$$
IOX2.cdx
csChFnd80/10281914572D

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (59)
1160

>  <Formula> (59)
C19H16N2O5

>  <MolWeight> (59)
352.34074

>  <Cat> (59)
S2919

>  <Name> (59)
IOX2

>  <Synonyms> (59)
N/A

>  <Target> (59)
HIF

>  <Form> (59)
Free Base

>  <CAS> (59)
931398-72-0

>  <URL> (59)
http://www.selleckchem.com/products/iox2.html

$$$$
Linezolid.cdx
csChFnd80/10281914572D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (60)
1180

>  <Formula> (60)
C23H23N7O5

>  <MolWeight> (60)
477.47262

>  <Cat> (60)
S1497

>  <Name> (60)
Pralatrexate(Folotyn)

>  <Synonyms> (60)
Folotyn

>  <Target> (60)
DHFR

>  <Form> (60)
Free Base

>  <CAS> (60)
146464-95-1

>  <URL> (60)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/10281914572D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
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 10 14  1  1  0  0  0
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 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (61)
1196

>  <Formula> (61)
C24H36O5

>  <MolWeight> (61)
404.53964

>  <Cat> (61)
S2061

>  <Name> (61)
Lovastatin (Mevacor)

>  <Synonyms> (61)
N/A

>  <Target> (61)
HMG-CoA Reductase

>  <Form> (61)
Free Base

>  <CAS> (61)
75330-75-5

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

$$$$
Atorvastatin calcium.cdx
csChFnd80/10281914572D

 83 88  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (62)
1204

>  <Formula> (62)
C66H68CaF2N4O10

>  <MolWeight> (62)
1155.3417264

>  <Cat> (62)
S2077

>  <Name> (62)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (62)
N/A

>  <Target> (62)
HMG-CoA Reductase

>  <Form> (62)
Calcium 

>  <CAS> (62)
134523-03-8

>  <URL> (62)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (63)
1246

>  <Formula> (63)
C16H19BrN2OS

>  <MolWeight> (63)
367.30386

>  <Cat> (63)
S2929

>  <Name> (63)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (63)
N/A

>  <Target> (63)
p53

>  <Form> (63)
HBr

>  <CAS> (63)
63208-82-2

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

$$$$
aicar.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (64)
1257

>  <Formula> (64)
C9H14N4O5

>  <MolWeight> (64)
258.23126

>  <Cat> (64)
S1802

>  <Name> (64)
AICAR (Acadesine)

>  <Synonyms> (64)
AICAR, AICA-riboside

>  <Target> (64)
AMPK

>  <Form> (64)
Free Base

>  <CAS> (64)
2627-69-2

>  <URL> (64)
http://www.selleckchem.com/products/Acadesine.html

$$$$
methazolamide.cdx
csChFnd80/10281914572D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (65)
1281

>  <Formula> (65)
C5H8N4O3S2

>  <MolWeight> (65)
236.27202

>  <Cat> (65)
S4039

>  <Name> (65)
Methazolamide

>  <Synonyms> (65)
N/A

>  <Target> (65)
Carbonic Anhydrase

>  <Form> (65)
Free Base

>  <CAS> (65)
554-57-4

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

$$$$
JZL184.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (66)
1285

>  <Formula> (66)
C27H24N2O9

>  <MolWeight> (66)
520.48746

>  <Cat> (66)
S4904

>  <Name> (66)
JZL184

>  <Synonyms> (66)
N/A

>  <Target> (66)
Lipase

>  <Form> (66)
Free Base

>  <CAS> (66)
1101854-58-3

>  <URL> (66)
http://www.selleckchem.com/products/jzl184.html

$$$$
mevastatin.cdx
csChFnd80/10281914572D

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1437

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C23H34O5

>  <MolWeight> (67)
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>  <Name> (67)
Mevastatin

>  <Synonyms> (67)
N/A

>  <Target> (67)
HMG-CoA Reductase

>  <Form> (67)
Free Base

>  <CAS> (67)
73573-88-3

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

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (68)
1466

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C8H7NO2S

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181.21168

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S2930

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Pifithrin-¦Ì

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NSC 303580, PFT¦Ì

>  <Target> (68)
p53

>  <Form> (68)
Free Base

>  <CAS> (68)
64984-31-2

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

$$$$
Tenovin-6 HCl.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (69)
1500

>  <Formula> (69)
C25H35ClN4O2S

>  <MolWeight> (69)
491.089

>  <Cat> (69)
S4900

>  <Name> (69)
Tenovin-6

>  <Synonyms> (69)
N/A

>  <Target> (69)
p53,Sirtuin

>  <Form> (69)
Free Base

>  <CAS> (69)
1011557-82-6

>  <URL> (69)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/10281914572D

 58 61  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (70)
1535

>  <Formula> (70)
C44H69NO12

>  <MolWeight> (70)
804.01816

>  <Cat> (70)
S5003

>  <Name> (70)
Tacrolimus (FK506)

>  <Synonyms> (70)
FR900506

>  <Target> (70)
mTOR

>  <Form> (70)
Free Base

>  <CAS> (70)
104987-11-3

>  <URL> (70)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (71)
1536

>  <Formula> (71)
C44H54CaF2N6O12S2

>  <MolWeight> (71)
1001.1373664

>  <Cat> (71)
S2169

>  <Name> (71)
Rosuvastatin Calcium

>  <Synonyms> (71)
ZD4522

>  <Target> (71)
HMG-CoA Reductase

>  <Form> (71)
Calcium salt

>  <CAS> (71)
147098-20-2

>  <URL> (71)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (72)
1538

>  <Formula> (72)
C56H87NO16

>  <MolWeight> (72)
1030.28708

>  <Cat> (72)
S1044

>  <Name> (72)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (72)
N/A

>  <Target> (72)
mTOR

>  <Form> (72)
Free Base

>  <CAS> (72)
162635-04-3

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

$$$$
Acetazolamide.cdx
csChFnd80/10281914572D

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    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    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  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (73)
1566

>  <Formula> (73)
C4H6N4O3S2

>  <MolWeight> (73)
222.24544

>  <Cat> (73)
S4506

>  <Name> (73)
Acetazolamide

>  <Synonyms> (73)
Diamox

>  <Target> (73)
Carbonic Anhydrase

>  <Form> (73)
Free Base

>  <CAS> (73)
59-66-5

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

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/10281914572D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    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
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (74)
1593

>  <Formula> (74)
CH7ClN4

>  <MolWeight> (74)
110.54608

>  <Cat> (74)
S4548

>  <Name> (74)
Aminoguanidine (hydrochloride)

>  <Synonyms> (74)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (74)
Others

>  <Form> (74)
hydrochloride

>  <CAS> (74)
1937-19-5

>  <URL> (74)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/10281914572D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   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
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (75)
1713

>  <Formula> (75)
C6H7NO2S

>  <MolWeight> (75)
157.19028

>  <Cat> (75)
S4725

>  <Name> (75)
Benzenesulfonamide

>  <Synonyms> (75)
N/A

>  <Target> (75)
Carbonic Anhydrase

>  <Form> (75)
Free Base

>  <CAS> (75)
36070

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

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/10281914572D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  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  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (76)
1757

>  <Formula> (76)
C7H11ClN2O2S

>  <MolWeight> (76)
222.69244

>  <Cat> (76)
S3697

>  <Name> (76)
Mafenide hydrochloride

>  <Synonyms> (76)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (76)
carbonic anhydrase

>  <Form> (76)
hydrochloride

>  <CAS> (76)
138-37-4

>  <URL> (76)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/10281914572D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    4.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (77)
1813

>  <Formula> (77)
C13H11NO3

>  <MolWeight> (77)
229.23134

>  <Cat> (77)
S3641

>  <Name> (77)
Osalmid

>  <Synonyms> (77)
N/A

>  <Target> (77)
ribonucleotide reductase

>  <Form> (77)
free base

>  <CAS> (77)
526-18-1

>  <URL> (77)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/10281914572D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.8448    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.8169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    1.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  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
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (78)
1815

>  <Formula> (78)
C9H14N2O4S

>  <MolWeight> (78)
246.28346

>  <Cat> (78)
S3647

>  <Name> (78)
Mafenide Acetate

>  <Synonyms> (78)
N/A

>  <Target> (78)
carbonic anhydrase

>  <Form> (78)
acetate

>  <CAS> (78)
13009-99-9

>  <URL> (78)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/10281914572D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   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
A    7
?0.5HCl?
M  END
>  <Mol_ID> (79)
2133

>  <Formula> (79)
C2H5NO3R

>  <MolWeight> (79)
91.066

>  <Cat> (79)
S4989

>  <Name> (79)
AOA hemihydrochloride

>  <Synonyms> (79)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (79)
Transferase

>  <Form> (79)
hemihydrochloride

>  <CAS> (79)
2921-14-4

>  <URL> (79)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/10281914572D

 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
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (80)
2134

>  <Formula> (80)
C10H14O2

>  <MolWeight> (80)
166.21696

>  <Cat> (80)
S4990

>  <Name> (80)
TBHQ

>  <Synonyms> (80)
Tert-butylhydroquinone

>  <Target> (80)
Nrf2

>  <Form> (80)
free base

>  <CAS> (80)
1948-33-0

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

$$$$
L-NAME HCl.cdx
csChFnd80/10281914572D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  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
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (81)
2251

>  <Formula> (81)
C7H16ClN5O4

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L-NAME HCl

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NOS

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Hydrochloride

>  <CAS> (81)
51298-62-5

>  <URL> (81)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
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Dichlorphenamide (Diclofenamide)

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Diclofenamide

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Others

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Free Base

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120-97-8

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

$$$$
Tenovin-1.cdx
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Tenovin-1

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N/A

>  <Target> (83)
p53

>  <Form> (83)
Free Base

>  <CAS> (83)
380315-80-0

>  <URL> (83)
http://www.selleckchem.com/products/tenovin-1.html

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2323

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C24H32N6O3

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GDC-0349

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RG7603

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mTOR

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Free Base

>  <CAS> (84)
1207360-89-1

>  <URL> (84)
https://www.selleckchem.com/products/gdc-0349.html

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Pemetrexed

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LY-231514

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DHFR, DNA/RNA Synthesis

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Disodium salt

>  <CAS> (85)
150399-23-8

>  <URL> (85)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

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M  END
>  <Mol_ID> (86)
2350

>  <Formula> (86)
C18H11N3O2S

>  <MolWeight> (86)
333.36384

>  <Cat> (86)
S1360

>  <Name> (86)
GSK1059615

>  <Synonyms> (86)
N/A

>  <Target> (86)
PI3K, mTOR

>  <Form> (86)
Free Base

>  <CAS> (86)
958852-01-2

>  <URL> (86)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (87)
2352

>  <Formula> (87)
C10H17ClN2O4S3

>  <MolWeight> (87)
360.90098

>  <Cat> (87)
S1375

>  <Name> (87)
Dorzolamide HCL

>  <Synonyms> (87)
Trusopt, Cosopt

>  <Target> (87)
Carbonic Anhydrase

>  <Form> (87)
Hydrochloride

>  <CAS> (87)
130693-82-2

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

$$$$
PK-1587.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (88)
2405

>  <Formula> (88)
C32H41N9O4

>  <MolWeight> (88)
615.72584

>  <Cat> (88)
S2628

>  <Name> (88)
PF-05212384 (PKI-587)

>  <Synonyms> (88)
N/A 

>  <Target> (88)
mTOR, PI3K

>  <Form> (88)
Free Base

>  <CAS> (88)
1197160-78-3

>  <URL> (88)
http://www.selleckchem.com/products/pki587.html

$$$$
Torin 1.cdx
csChFnd80/10281914572D

 45 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (89)
2434

>  <Formula> (89)
C35H28F3N5O2

>  <MolWeight> (89)
607.6243296

>  <Cat> (89)
S2827

>  <Name> (89)
Torin 1

>  <Synonyms> (89)
N/A 

>  <Target> (89)
mTOR

>  <Form> (89)
Free Base

>  <CAS> (89)
1222998-36-8

>  <URL> (89)
http://www.selleckchem.com/products/torin-1.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/10281914572D

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c-Myc

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403811-55-2

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1355326-35-0

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1227911-45-6

>  <URL> (95)
http://www.selleckchem.com/products/gsk2334470.html

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mTOR

>  <Form> (96)
Free Base

>  <CAS> (96)
1251156-08-7

>  <URL> (96)
http://www.selleckchem.com/products/xl388.html

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Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (97)
BML-275,Compound C

>  <Target> (97)
AMPK

>  <Form> (97)
Dihydrochloride

>  <CAS> (97)
1219168-18-9

>  <URL> (97)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

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894187-61-2

>  <URL> (98)
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>  <URL> (99)
http://www.selleckchem.com/products/wz4003.html

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DNA/RNA Synthesis

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Free Base

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236392-56-6

>  <URL> (100)
http://www.selleckchem.com/products/triapine.html

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Dehydrogenase

>  <Form> (101)
Free Base 

>  <CAS> (101)
1432660-47-3

>  <URL> (101)
http://www.selleckchem.com/products/agi-6780.html

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LM-3086.cdx
csChFnd80/10281914572D

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4382-63-2

>  <URL> (102)
http://www.selleckchem.com/products/pfk15.html

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1227158-85-1

>  <URL> (103)
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$$$$
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2763

>  <Formula> (104)
C52H79N5O12

>  <MolWeight> (104)
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>  <Cat> (104)
S7091

>  <Name> (104)
Zotarolimus (ABT-578)

>  <Synonyms> (104)
N/A

>  <Target> (104)
mTOR

>  <Form> (104)
Free Base

>  <CAS> (104)
221877-54-9

>  <URL> (104)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
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2786

>  <Formula> (105)
C9H7ClFN5O2

>  <MolWeight> (105)
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S7587

>  <Name> (105)
INCB024360 analogue

>  <Synonyms> (105)
N/A

>  <Target> (105)
IDO

>  <Form> (105)
Free Base

>  <CAS> (105)
914471-09-3

>  <URL> (105)
http://www.selleckchem.com/products/incb024360.html

$$$$
PX-478 2HCl.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (106)
2846

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C13H20Cl4N2O3

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S7612

>  <Name> (106)
PX-478 2HCl

>  <Synonyms> (106)
N/A

>  <Target> (106)
HIF

>  <Form> (106)
Dihydrochlorid

>  <CAS> (106)
685898-44-6

>  <URL> (106)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
TH588.cdx
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2867

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C13H12Cl2N4

>  <MolWeight> (107)
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>  <Name> (107)
TH588

>  <Synonyms> (107)
N/A

>  <Target> (107)
MTH1

>  <Form> (107)
Free Base

>  <CAS> (107)
1609960-31-7

>  <URL> (107)
http://www.selleckchem.com/products/th588.html

$$$$
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M  END
>  <Mol_ID> (108)
2882

>  <Formula> (108)
C12H14N2O2

>  <MolWeight> (108)
218.25176

>  <Cat> (108)
S7756

>  <Name> (108)
Indoximod (NLG-8189)

>  <Synonyms> (108)
1-Methyl-D-tryptophan

>  <Target> (108)
IDO

>  <Form> (108)
Free Base

>  <CAS> (108)
110117-83-4

>  <URL> (108)
http://www.selleckchem.com/products/indoximod-nlg-8189.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/10281914572D

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A   34
5/2H2O
M  END
>  <Mol_ID> (109)
2900

>  <Formula> (109)
C20H19N5Na2O6R

>  <MolWeight> (109)
471.3743

>  <Cat> (109)
S7785

>  <Name> (109)
Pemetrexed Disodium Hydrate

>  <Synonyms> (109)
LY-231514 Disodium Hydrate

>  <Target> (109)
DHFR

>  <Form> (109)
Disodium Hydrate

>  <CAS> (109)
357166-30-4

>  <URL> (109)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
S-crizotinib.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (110)
2911

>  <Formula> (110)
C21H22Cl2FN5O

>  <MolWeight> (110)
450.3366832

>  <Cat> (110)
S7505

>  <Name> (110)
(S)-crizotinib

>  <Synonyms> (110)
N/A

>  <Target> (110)
MTH1

>  <Form> (110)
Free Base

>  <CAS> (110)
1374356-45-2

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

$$$$
SAR405838 (MI-773).cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (111)
2912

>  <Formula> (111)
C29H34Cl2FN3O3

>  <MolWeight> (111)
562.5029632

>  <Cat> (111)
S7649

>  <Name> (111)
MI-773 (SAR405838)

>  <Synonyms> (111)
N/A

>  <Target> (111)
Mdm2

>  <Form> (111)
Free Base

>  <CAS> (111)
1303607-60-4

>  <URL> (111)
http://www.selleckchem.com/products/mi-773-sar405838.html

$$$$
CB-839.cdx
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Free Base

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1439399-58-2

>  <URL> (112)
http://www.selleckchem.com/products/cb-839.html

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N/A

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mTOR

>  <Form> (113)
Free Base

>  <CAS> (113)
326914-06-1

>  <URL> (113)
http://www.selleckchem.com/products/mhy1485.html

$$$$
HTH-01-015.cdx
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2950

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N/A

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AMPK

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Free Base

>  <CAS> (114)
1613724-42-7

>  <URL> (114)
http://www.selleckchem.com/products/hth-01-015.html

$$$$
BPTES.cdx
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2955

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C24H24N6O2S3

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BPTES

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N/A

>  <Target> (115)
Glutaminase

>  <Form> (115)
Free Base

>  <CAS> (115)
314045-39-1

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

$$$$
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csChFnd80/10281914572D

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M  END
>  <Mol_ID> (116)
2956

>  <Formula> (116)
C24H25N5O

>  <MolWeight> (116)
399.4882

>  <Cat> (116)
S7840

>  <Name> (116)
Dorsomorphin (Compound C)

>  <Synonyms> (116)
Compound C, BML-275

>  <Target> (116)
AMPK

>  <Form> (116)
Free Base

>  <CAS> (116)
866405-64-3

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

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (117)
2985

>  <Formula> (117)
C11H13BrFN7O4S

>  <MolWeight> (117)
438.2328232

>  <Cat> (117)
S7910

>  <Name> (117)
Epacadostat (INCB024360)

>  <Synonyms> (117)
N/A

>  <Target> (117)
IDO

>  <Form> (117)
Free Base

>  <CAS> (117)
1204669-58-8

>  <URL> (117)
http://www.selleckchem.com/products/epacadostat-incb024360.html

$$$$
TH287.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (118)
2989

>  <Formula> (118)
C11H10Cl2N4

>  <MolWeight> (118)
269.1299

>  <Cat> (118)
S7631

>  <Name> (118)
TH287

>  <Synonyms> (118)
N/A

>  <Target> (118)
MTH1

>  <Form> (118)
Free Base

>  <CAS> (118)
1609960-30-6

>  <URL> (118)
http://www.selleckchem.com/products/th287.html

$$$$
Oltipraz.cdx
csChFnd80/10281914572D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (119)
2992

>  <Formula> (119)
C8H6N2S3

>  <MolWeight> (119)
226.34164

>  <Cat> (119)
S7864

>  <Name> (119)
Oltipraz

>  <Synonyms> (119)
N/A

>  <Target> (119)
Nrf2

>  <Form> (119)
Free Base

>  <CAS> (119)
64224-21-1

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

$$$$
P7C3.cdx
csChFnd80/10281914572D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (120)
3018

>  <Formula> (120)
C21H18Br2N2O

>  <MolWeight> (120)
474.18842

>  <Cat> (120)
S7968

>  <Name> (120)
P7C3

>  <Synonyms> (120)
N/A

>  <Target> (120)
NAMPT

>  <Form> (120)
Free Base

>  <CAS> (120)
301353-96-8

>  <URL> (120)
http://www.selleckchem.com/products/p7c3.html

$$$$
KC7F2.cdx
csChFnd80/10281914572D

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NAMPT

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Free Base

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200484-11-3

>  <URL> (125)
http://www.selleckchem.com/products/gmx1778-chs828.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/10281914572D

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C13H14N6O

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Voxtalisib (XL765, SAR245409)

>  <Synonyms> (126)
N/A

>  <Target> (126)
PI3K

>  <Form> (126)
Free Base

>  <CAS> (126)
934493-76-2

>  <URL> (126)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
NSC59984.cdx
csChFnd80/10281914572D

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NSC59984

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N/A

>  <Target> (127)
p53

>  <Form> (127)
Free Base

>  <CAS> (127)
803647-40-7

>  <URL> (127)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/10281914572D

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3081

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C32H46O8

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Cucurbitacin B

>  <Synonyms> (128)
N/A

>  <Target> (128)
Microtubule Associated

>  <Form> (128)
Free Base

>  <CAS> (128)
6199-67-3

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

$$$$
CC-223.cdx
csChFnd80/10281914572D

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CC-223

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mTOR

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>  <URL> (129)
http://www.selleckchem.com/products/cc-223.html

$$$$
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BEC Hydrochloride

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>  <Target> (130)
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hydrochloride salt

>  <CAS> (130)
222638-67-7

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

$$$$
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AZD3965

>  <Synonyms> (131)
N/A

>  <Target> (131)
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>  <Form> (131)
Free Base

>  <CAS> (131)
1448671-31-5

>  <URL> (131)
http://www.selleckchem.com/products/azd3965.html

$$$$
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p53

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Free Base

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81624-55-7

>  <URL> (132)
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1223397-11-2

>  <URL> (133)
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M  END
>  <Mol_ID> (134)
3137

>  <Formula> (134)
C19H36O5

>  <MolWeight> (134)
344.48614

>  <Cat> (134)
S7953

>  <Name> (134)
ETC-1002

>  <Synonyms> (134)
Bempedoic acid|ESP-55016

>  <Target> (134)
AMPK

>  <Form> (134)
Free Base

>  <CAS> (134)
738606-46-7

>  <URL> (134)
http://www.selleckchem.com/products/etc-1002.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/10281914572D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (135)
3140

>  <Formula> (135)
C19H17F6N7O

>  <MolWeight> (135)
473.3749992

>  <Cat> (135)
S8205

>  <Name> (135)
AG-221 (Enasidenib)

>  <Synonyms> (135)
N/A

>  <Target> (135)
Dehydrogenase

>  <Form> (135)
Free Base

>  <CAS> (135)
1446502-11-9

>  <URL> (135)
http://www.selleckchem.com/products/ag-221-enasidenib.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/10281914572D

 14 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (136)
3183

>  <Formula> (136)
C6H15ClF2N2O3

>  <MolWeight> (136)
236.6447064

>  <Cat> (136)
S4582

>  <Name> (136)
Eflornithine hydrochloride hydrate

>  <Synonyms> (136)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (136)
Decarboxylase

>  <Form> (136)
hydrochloride hydrate

>  <CAS> (136)
96020-91-6

>  <URL> (136)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
LY3023414.cdx
csChFnd80/10281914572D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (137)
3210

>  <Formula> (137)
C23H26N4O3

>  <MolWeight> (137)
406.47754

>  <Cat> (137)
S8322

>  <Name> (137)
LY3023414

>  <Synonyms> (137)
GTPL8918

>  <Target> (137)
Akt

>  <Form> (137)
Free Base

>  <CAS> (137)
1386874-06-1

>  <URL> (137)
http://www.selleckchem.com/products/ly3023414.html

$$$$
SR-12813.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (138)
3211

>  <Formula> (138)
C24H42O7P2

>  <MolWeight> (138)
504.533602

>  <Cat> (138)
S8302

>  <Name> (138)
SR-12813

>  <Synonyms> (138)
N/A

>  <Target> (138)
HMG-CoA Reductase

>  <Form> (138)
Free Base

>  <CAS> (138)
126411-39-0

>  <URL> (138)
http://www.selleckchem.com/products/sr-12813.html

$$$$
PRIMA-1.cdx
csChFnd80/10281914572D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (139)
3221

>  <Formula> (139)
C9H15NO3

>  <MolWeight> (139)
185.2203

>  <Cat> (139)
S7723

>  <Name> (139)
PRIMA-1

>  <Synonyms> (139)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (139)
p53

>  <Form> (139)
Free Base

>  <CAS> (139)
5608-24-2

>  <URL> (139)
http://www.selleckchem.com/products/prima-1.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/10281914572D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (140)
3232

>  <Formula> (140)
C8H12O4

>  <MolWeight> (140)
172.17848

>  <Cat> (140)
S4712

>  <Name> (140)
Diethylmaleate

>  <Target> (140)
Others

>  <Form> (140)
Free Base

>  <CAS> (140)
141-05-9

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

$$$$
GDC-0084.cdx
csChFnd80/10281914572D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 23 28  1  0  0  0  0
M  END
>  <Mol_ID> (141)
3289

>  <Formula> (141)
C18H22N8O2

>  <MolWeight> (141)
382.41968

>  <Cat> (141)
S8163

>  <Name> (141)
GDC-0084

>  <Synonyms> (141)
N/A

>  <Target> (141)
PI3K

>  <Form> (141)
Free Base

>  <CAS> (141)
1382979-44-3

>  <URL> (141)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/10281914572D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (142)
3295

>  <Formula> (142)
C15H18ClNaO4

>  <MolWeight> (142)
320.74379

>  <Cat> (142)
S8244

>  <Name> (142)
Etomoxir (Na salt)

>  <Synonyms> (142)
N/A

>  <Target> (142)
Transferase

>  <Form> (142)
sodium salt

>  <CAS> (142)
828934-41-4

>  <URL> (142)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/10281914572D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (143)
3296

>  <Formula> (143)
C16H16N8O

>  <MolWeight> (143)
336.35124

>  <Cat> (143)
S7891

>  <Name> (143)
CC-115

>  <Synonyms> (143)
N/A

>  <Target> (143)
DNA-PK

>  <Form> (143)
Free Base

>  <CAS> (143)
1228013-15-7

>  <URL> (143)
http://www.selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (144)
3297

>  <Formula> (144)
C22H29N5O4S

>  <MolWeight> (144)
459.56176

>  <Cat> (144)
S8298

>  <Name> (144)
CZ415

>  <Synonyms> (144)
N/A

>  <Target> (144)
mTOR

>  <Form> (144)
Free Base

>  <CAS> (144)
1429639-50-8

>  <URL> (144)
http://www.selleckchem.com/products/cz415.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/10281914572D

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>  <Mol_ID> (145)
3305

>  <Formula> (145)
C10H17NO3

>  <MolWeight> (145)
199.24688

>  <Cat> (145)
S7724

>  <Name> (145)
APR-246 (PRIMA-1MET)

>  <Synonyms> (145)
N/A

>  <Target> (145)
p53

>  <Form> (145)
Free Base

>  <CAS> (145)
5291-32-7

>  <URL> (145)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
1400W.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (146)
3327

>  <Formula> (146)
C10H17Cl2N3

>  <MolWeight> (146)
250.16808

>  <Cat> (146)
S8337

>  <Name> (146)
1400W 2HCl

>  <Synonyms> (146)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (146)
Others

>  <Form> (146)
dihydrochloride

>  <CAS> (146)
214358-33-5

>  <URL> (146)
http://www.selleckchem.com/products/1400w.html

$$$$
YC-1.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (147)
3359

>  <Formula> (147)
C19H16N2O2

>  <MolWeight> (147)
304.34254

>  <Cat> (147)
S7958

>  <Name> (147)
Lificiguat(YC-1)

>  <Synonyms> (147)
N/A

>  <Target> (147)
HIF

>  <Form> (147)
Free Base

>  <CAS> (147)
170632-47-0

>  <URL> (147)
http://www.selleckchem.com/products/lificiguat-yc-1.html

$$$$
10074-G5.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (148)
3375

>  <Formula> (148)
C18H12N4O3

>  <MolWeight> (148)
332.31288

>  <Cat> (148)
S8426

>  <Name> (148)
10074-G5

>  <Synonyms> (148)
N/A

>  <Target> (148)
c-Myc

>  <Form> (148)
Free Base

>  <CAS> (148)
413611-93-5

>  <URL> (148)
http://www.selleckchem.com/products/10074-g5.html

$$$$
3BDO.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (149)
3417

>  <Formula> (149)
C18H17NO5

>  <MolWeight> (149)
327.33128

>  <Cat> (149)
S8317

>  <Name> (149)
3BDO

>  <Synonyms> (149)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (149)
FKBP1A

>  <Form> (149)
free base

>  <CAS> (149)
890405-51-3

>  <URL> (149)
http://www.selleckchem.com/products/3bdo.html

$$$$
SF2523.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (150)
3422

>  <Formula> (150)
C19H17NO5S

>  <MolWeight> (150)
371.40698

>  <Cat> (150)
S8589

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SF2523

>  <Synonyms> (150)
N/A

>  <Target> (150)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (150)
free base

>  <CAS> (150)
1174428-47-7

>  <URL> (150)
http://www.selleckchem.com/products/sf2523.html

$$$$
LW 6.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (151)
3443

>  <Formula> (151)
C26H29NO5

>  <MolWeight> (151)
435.51216

>  <Cat> (151)
S8441

>  <Name> (151)
LW 6

>  <Synonyms> (151)
N/A

>  <Target> (151)
HIF-1¦Á

>  <Form> (151)
free base

>  <CAS> (151)
934593-90-5

>  <URL> (151)
http://www.selleckchem.com/products/lw-6.html

$$$$
AG-881.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (152)
3445

>  <Formula> (152)
C14H13ClF6N6

>  <MolWeight> (152)
414.7366392

>  <Cat> (152)
S8611

>  <Name> (152)
Vorasidenib (AG-881)

>  <Synonyms> (152)
N/A

>  <Target> (152)
IDH1,IDH2 

>  <Form> (152)
free base

>  <CAS> (152)
1644545-52-7

>  <URL> (152)
http://www.selleckchem.com/products/ag-881.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (153)
3463

>  <Formula> (153)
C20H18N4O2S2

>  <MolWeight> (153)
410.51252

>  <Cat> (153)
S8588

>  <Name> (153)
ACSS2 inhibitor

>  <Synonyms> (153)
N/A

>  <Target> (153)
ACSS2

>  <Form> (153)
free base

>  <CAS> (153)
508186-14-9

>  <URL> (153)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/10281914572D

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    9.3144    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  9  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
M  END
>  <Mol_ID> (154)
3465

>  <Formula> (154)
C19H16ClNO3

>  <MolWeight> (154)
341.78824

>  <Cat> (154)
S8335

>  <Name> (154)
PF-06409577

>  <Synonyms> (154)
N/A

>  <Target> (154)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (154)
free base

>  <CAS> (154)
1467057-23-3

>  <URL> (154)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/10281914572D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    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 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
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (155)
3468

>  <Formula> (155)
C18H19NO2S2

>  <MolWeight> (155)
345.47896

>  <Cat> (155)
S8616

>  <Name> (155)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (155)
N/A

>  <Target> (155)
PKM2

>  <Form> (155)
free base

>  <CAS> (155)
94164-88-2

>  <URL> (155)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
COTI-2.cdx
csChFnd80/10281914572D

 26 29  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 N   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
    4.8497    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
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    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  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  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 26 19  1  0  0  0  0
M  END
>  <Mol_ID> (156)
3486

>  <Formula> (156)
C19H22N6S

>  <MolWeight> (156)
366.48318

>  <Cat> (156)
S8580

>  <Name> (156)
COTI-2

>  <Synonyms> (156)
N/A

>  <Target> (156)
p53 mutants

>  <Form> (156)
free base

>  <CAS> (156)
1039455-84-9

>  <URL> (156)
http://www.selleckchem.com/products/coti-2.html

$$$$
PF-06840003.cdx
csChFnd80/10281914572D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9688    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4014    2.6555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (157)
3493

>  <Formula> (157)
C12H9FN2O2

>  <MolWeight> (157)
232.2104632

>  <Cat> (157)
S8657

>  <Name> (157)
PF-06840003

>  <Synonyms> (157)
EOS200271

>  <Target> (157)
IDO-1

>  <Form> (157)
free base

>  <CAS> (157)
198474-05-4

>  <URL> (157)
http://www.selleckchem.com/products/pf-06840003.html

$$$$
3PO.cdx
csChFnd80/10281914572D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
M  END
>  <Mol_ID> (158)
3499

>  <Formula> (158)
C13H10N2O

>  <MolWeight> (158)
210.2313

>  <Cat> (158)
S7639

>  <Name> (158)
3PO

>  <Synonyms> (158)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (158)
PFKFB3

>  <Form> (158)
free base

>  <CAS> (158)
18550-98-6

>  <URL> (158)
http://www.selleckchem.com/products/3po.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/10281914572D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  2  0  0  0  0
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 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (159)
3506

>  <Formula> (159)
C21H25ClN2O2

>  <MolWeight> (159)
372.8884

>  <Cat> (159)
S8483

>  <Name> (159)
CBL0137(CBL-0137)

>  <Synonyms> (159)
CBLC137, Curaxin 137

>  <Target> (159)
FACT,p53,NF-¦ÊB 

>  <Form> (159)
hydrochloride

>  <CAS> (159)
1197397-89-9

>  <URL> (159)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/10281914572D

 37 40  0  0  0  0  0  0  0  0999 V2000
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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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    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    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
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    0.5124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3451    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  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
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 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (160)
3572

>  <Formula> (160)
C29H35N7O

>  <MolWeight> (160)
497.6345

>  <Cat> (160)
S8557

>  <Name> (160)
IDO inhibitor 1

>  <Synonyms> (160)
N/A

>  <Target> (160)
IDO

>  <Form> (160)
free base

>  <CAS> (160)
1668565-74-9

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

$$$$
S5200 Diaveridine.cdx
csChFnd80/10281914572D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  6 10  2  0  0  0  0
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (161)
3645

>  <Formula> (161)
C13H16N4O2

>  <MolWeight> (161)
260.29174

>  <Cat> (161)
S5200

>  <Name> (161)
Diaveridine

>  <Synonyms> (161)
AI3-23935, CCRIS-3784

>  <Target> (161)
DHFR

>  <Form> (161)
free base

>  <CAS> (161)
5355-16-8

>  <URL> (161)
http://selleckchem.com/products/diaveridine.html

$$$$
KPT-9274.cdx
csChFnd80/10281914572D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0583    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5277    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5277    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8277    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5277    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6277    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9277    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9176    0.4101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    9.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3277    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0277    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277   11.0995    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
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 22 17  1  0  0  0  0
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 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 38  1  0  0  0  0
 38 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 38 37  1  0  0  0  0
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 23 40  2  0  0  0  0
 40 41  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 23  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (162)
3694

>  <Formula> (162)
C35H29F3N4O3

>  <MolWeight> (162)
610.6249696

>  <Cat> (162)
S8444

>  <Name> (162)
KPT-9274

>  <Synonyms> (162)
N/A

>  <Target> (162)
NAMPT,PAK

>  <Form> (162)
free base

>  <CAS> (162)
1643913-93-2

>  <URL> (162)
http://selleckchem.com/products/kpt-9274.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/10281914572D

 14 12  0  0  0  0  0  0  0  0999 V2000
    6.1832    0.9899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (163)
3699

>  <Formula> (163)
C5H16N4O4S

>  <MolWeight> (163)
228.26994

>  <Cat> (163)
S4962

>  <Name> (163)
Agmatine sulfate

>  <Synonyms> (163)
N/A

>  <Target> (163)
NOS

>  <CAS> (163)
2482-00-0

>  <URL> (163)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/10281914572D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  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  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  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 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (164)
3722

>  <Formula> (164)
C20H20N8Na2O5

>  <MolWeight> (164)
498.40294

>  <Cat> (164)
S5097

>  <Name> (164)
Methotrexate disodium

>  <Synonyms> (164)
N/A

>  <Target> (164)
DHFR,Dehydrogenase

>  <Form> (164)
disodium salt

>  <CAS> (164)
7413-34-5

>  <URL> (164)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/10281914572D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (165)
3759

>  <Formula> (165)
C10H16N5O8P

>  <MolWeight> (165)
365.236501

>  <Cat> (165)
S5284

>  <Name> (165)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (165)
5'-Adenylic acid, 5'-AMP

>  <Target> (165)
AMPK

>  <Form> (165)
hydrate 

>  <CAS> (165)
18422-05-4

>  <URL> (165)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
PK11007.cdx
csChFnd80/10281914572D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   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
    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
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (166)
3846

>  <Formula> (166)
C6H5ClN2O4S

>  <MolWeight> (166)
236.6329

>  <Cat> (166)
S8728

>  <Name> (166)
PK11007

>  <Synonyms> (166)
N/A

>  <Target> (166)
p53

>  <Form> (166)
free base

>  <CAS> (166)
38275-34-2

>  <URL> (166)
http://selleckchem.com/products/pk11007.html

$$$$
S5072 Rosuvastatin.cdx
csChFnd80/10281914572D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    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
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   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
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    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
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
 29 32  1  0  0  0  0
 15 33  1  1  0  0  0
M  END
>  <Mol_ID> (167)
3865

>  <Formula> (167)
C22H28FN3O6S

>  <MolWeight> (167)
481.5376232

>  <Cat> (167)
S5072

>  <Name> (167)
Rosuvastatin

>  <Synonyms> (167)
N/A

>  <Target> (167)
HMG-CoA Reductase

>  <CAS> (167)
287714-41-4

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

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/10281914572D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (168)
3921

>  <Formula> (168)
C3H3BrO3

>  <MolWeight> (168)
166.95812

>  <Cat> (168)
S5426

>  <Name> (168)
Bromopyruvic acid

>  <Synonyms> (168)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (168)
Others

>  <Form> (168)
free base

>  <CAS> (168)
1113-59-3

>  <URL> (168)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/10281914572D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (169)
3985

>  <Formula> (169)
C3H7NO3

>  <MolWeight> (169)
105.09258

>  <Cat> (169)
S5545

>  <Name> (169)
DL-Serine

>  <Synonyms> (169)
N/A

>  <Target> (169)
PKM

>  <CAS> (169)
302-84-1

>  <URL> (169)
http://selleckchem.com/products/dl-serine.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/10281914572D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4306    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.8006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (170)
4044

>  <Formula> (170)
C6H8N2O2S

>  <MolWeight> (170)
172.20492

>  <Cat> (170)
S4998

>  <Name> (170)
2-Aminobenzenesulfonamide

>  <Synonyms> (170)
Orthanilamide

>  <Target> (170)
DHPS

>  <CAS> (170)
3306-62-5

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

$$$$
BMS-986205.cdx
csChFnd80/10281914572D

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M  END
>  <Mol_ID> (171)
4072

>  <Formula> (171)
C24H24ClFN2O

>  <MolWeight> (171)
410.9115632

>  <Cat> (171)
S8629

>  <Synonyms> (171)
N/A

>  <Target> (171)
IDO1

>  <Form> (171)
free base

>  <CAS> (171)
1923833-60-6

>  <URL> (171)
http://selleckchem.com/products/.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/10281914572D

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>  <Mol_ID> (172)
4091

>  <Formula> (172)
C7H5N3O2

>  <MolWeight> (172)
163.1335

>  <Cat> (172)
S5542

>  <Name> (172)
7-Nitroindazole

>  <Synonyms> (172)
N/A

>  <Target> (172)
neuronal?nitric oxide synthase

>  <Form> (172)
free base

>  <CAS> (172)
2942-42-9

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

$$$$

csChFnd80/10281914572D

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M  END
>  <Mol_ID> (173)
4950

>  <Formula> (173)
C29H25N3O4S

>  <MolWeight> (173)
511.5915

>  <Cat> (173)
S8790

>  <Name> (173)
ML385

>  <Synonyms> (173)
N/A

>  <Target> (173)
Nrf2

>  <Form> (173)
Free Base

>  <CAS> (173)
846557-71-9

>  <URL> (173)
http://www.selleckchem.com/products/ml385.html

$$$$

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>  <Mol_ID> (174)
4952

>  <Formula> (174)
C27H19ClN2O3

>  <MolWeight> (174)
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>  <Cat> (174)
S8803

>  <Name> (174)
MK-3903

>  <Synonyms> (174)
N/A

>  <Target> (174)
AMPK

>  <Form> (174)
Free Base

>  <CAS> (174)
1219737-12-8

>  <URL> (174)
http://www.selleckchem.com/products/mk-3903.html

$$$$

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    3.6446    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    5.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443    3.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.1281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9143    5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4894    5.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1194    3.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    3.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    4.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  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> (175)
4754

>  <Formula> (175)
C23H36O7

>  <MolWeight> (175)
424.52774

>  <Cat> (175)
S5713

>  <Name> (175)
Pravastatin

>  <Synonyms> (175)
N/A

>  <Target> (175)
HMG-CoA Reductase

>  <Form> (175)
Free Base

>  <CAS> (175)
81093-37-0

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

$$$$

csChFnd80/10281914572D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.7341    8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    7.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    8.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    8.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.3819    9.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    7.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4911    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
 14 22  1  0  0  0  0
 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> (176)
4755

>  <Formula> (176)
C33H35FN2O5

>  <MolWeight> (176)
558.6398032

>  <Cat> (176)
S5715

>  <Name> (176)
atorvastatin

>  <Synonyms> (176)
N/A

>  <Target> (176)
HMG-CoA Reductase

>  <Form> (176)
Free Base

>  <CAS> (176)
110862-48-1

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

$$$$

csChFnd80/10281914572D

 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
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (177)
4810

>  <Formula> (177)
C16H17BrN2S

>  <MolWeight> (177)
349.28858

>  <Cat> (177)
S5791

>  <Name> (177)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (177)
N/A

>  <Target> (177)
p53

>  <Form> (177)
hydrobromide 

>  <CAS> (177)
511296-88-1

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

$$$$

csChFnd80/10281914572D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    4.8489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    5.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    1.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (178)
4827

>  <Formula> (178)
C12H17N3O3S

>  <MolWeight> (178)
283.34668

>  <Cat> (178)
S5814

>  <Name> (178)
cariporide

>  <Synonyms> (178)
N/A

>  <Target> (178)
Sodium Channel

>  <Form> (178)
Free Base

>  <CAS> (178)
159138-80-4

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

$$$$

csChFnd80/10281914572D

 17 17  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
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    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
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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
    8.4872    0.7000    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
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (179)
4897

>  <Formula> (179)
C11H16ClN5

>  <MolWeight> (179)
253.73124

>  <Cat> (179)
S5927

>  <Name> (179)
Proguanil

>  <Synonyms> (179)
chlorguanide, chloroguanide

>  <Target> (179)
Anti-infection

>  <Form> (179)
Free Base

>  <CAS> (179)
500-92-5

>  <URL> (179)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/10281914572D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (180)
4899

>  <Formula> (180)
C13H22O4

>  <MolWeight> (180)
242.31138

>  <Cat> (180)
S5929

>  <Name> (180)
4-Octyl Itaconate

>  <Synonyms> (180)
N/A

>  <Target> (180)
Nrf2

>  <Form> (180)
Free Base

>  <CAS> (180)
3133-16-2

>  <URL> (180)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/10281914572D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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 20 16  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (181)
4907

>  <Formula> (181)
C17H16N4O2S2

>  <MolWeight> (181)
372.46454

>  <Cat> (181)
S7302

>  <Name> (181)
TEPP-46 (ML265, CID-44246499, NCGC00186528)

>  <Synonyms> (181)
N/A

>  <Target> (181)
PKM

>  <Form> (181)
Free Base

>  <CAS> (181)
1221186-53-3

>  <URL> (181)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/10281914572D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    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  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  4 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
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 28 30  2  0  0  0  0
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M  END
>  <Mol_ID> (182)
4918

>  <Formula> (182)
C24H18ClN3O3

>  <MolWeight> (182)
431.87102

>  <Cat> (182)
S8654

>  <Name> (182)
ex229 (compound 991)

>  <Synonyms> (182)
N/A

>  <Target> (182)
AMPK

>  <Form> (182)
Free Base

>  <CAS> (182)
1219739-36-2

>  <URL> (182)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/10281914572D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   10.9119    3.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (183)
4927

>  <Formula> (183)
C25H25F3N6O4S

>  <MolWeight> (183)
562.5640096

>  <Cat> (183)
S8731

>  <Name> (183)
IACS-010759 (IACS-10759)

>  <Synonyms> (183)
N/A

>  <Target> (183)
Others

>  <Form> (183)
Free Base

>  <CAS> (183)
1570496-34-2

>  <URL> (183)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

csChFnd80/10281914572D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19  7  1  0  0  0  0
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M  END
>  <Mol_ID> (184)
4928

>  <Formula> (184)
C17H20F3N7O2

>  <MolWeight> (184)
411.3816096

>  <Cat> (184)
S8738

>  <Name> (184)
Bimiralisib (PQR309)

>  <Synonyms> (184)
N/A

>  <Target> (184)
PI3K

>  <Form> (184)
Free Base

>  <CAS> (184)
1225037-39-7

>  <URL> (184)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/10281914572D

 27 31  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (185)
4943

>  <Formula> (185)
C23H32N2O2

>  <MolWeight> (185)
368.51238

>  <Cat> (185)
S8771

>  <Name> (185)
IDF-11774

>  <Synonyms> (185)
N/A

>  <Target> (185)
HIF

>  <Form> (185)
Free Base

>  <CAS> (185)
1429054-28-3

>  <URL> (185)
http://www.selleckchem.com/products/idf-11774.html

$$$$

csChFnd80/10281914572D

 24 26  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> (186)
5291

>  <Formula> (186)
C18H11F3N2O

>  <MolWeight> (186)
328.2879496

>  <Cat> (186)
S8807

>  <Name> (186)
PFK158

>  <Synonyms> (186)
N/A

>  <Target> (186)
Autophagy

>  <Form> (186)
free base

>  <CAS> (186)
1462249-75-7

>  <URL> (186)
http://www.selleck.cn/products/pfk158.html

$$$$
