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csChFnd80/10152113352D

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M  END
>  <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

$$$$
untitled.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (2)
21

>  <Formula> (2)
C28H22F3N7O

>  <MolWeight> (2)
529.5157896

>  <Cat> (2)
S1033

>  <Name> (2)
Nilotinib (AMN-107)

>  <Synonyms> (2)
Tasigna 

>  <Target> (2)
Bcr-Abl

>  <Form> (2)
Free Base

>  <CAS> (2)
641571-10-0

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

$$$$
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M  END
>  <Mol_ID> (3)
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>  <Formula> (3)
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>  <Target> (3)
DNA-PK, PI3K, mTOR

>  <Form> (3)
Free Base

>  <CAS> (3)
371935-74-9

>  <URL> (3)
http://www.selleckchem.com/products/PI-103.html

$$$$
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>  <Mol_ID> (4)
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>  <Formula> (4)
C51H79NO13

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>  <Cat> (4)
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>  <Name> (4)
Rapamycin (Sirolimus)

>  <Synonyms> (4)
N/A 

>  <Target> (4)
mTOR 

>  <Form> (4)
Free Base

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

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

$$$$
OSU 03012.cdx
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>  <Mol_ID> (5)
67

>  <Formula> (5)
C26H19F3N4O

>  <MolWeight> (5)
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>  <Cat> (5)
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>  <Name> (5)
OSU-03012 (AR-12)

>  <Synonyms> (5)
AR-12 

>  <Target> (5)
PDK-1

>  <Form> (5)
Free Base

>  <CAS> (5)
742112-33-0

>  <URL> (5)
http://www.selleckchem.com/products/OSU-03012.html

$$$$
untitled.cdx
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>  <URL> (7)
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S1192

>  <Name> (9)
Raltitrexed (Tomudex)

>  <Synonyms> (9)
N/A 

>  <Target> (9)
DNA/RNA Synthesis

>  <Form> (9)
Free Base

>  <CAS> (9)
112887-68-0

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/10152113352D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4870    6.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
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 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
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 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (10)
126

>  <Formula> (10)
C27H30ClNO11

>  <MolWeight> (10)
579.9802

>  <Cat> (10)
S1208

>  <Name> (10)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (10)
N/A 

>  <Target> (10)
Topoisomerase

>  <Form> (10)
Hydrochloride

>  <CAS> (10)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/10152113352D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (11)
127

>  <Formula> (11)
C4H3FN2O2

>  <MolWeight> (11)
130.0772232

>  <Cat> (11)
S1209

>  <Name> (11)
Adrucil (Fluorouracil)

>  <Synonyms> (11)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (11)
DNA/RNA Synthesis

>  <Form> (11)
Free Base

>  <CAS> (11)
51-21-8

>  <URL> (11)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/10152113352D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 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
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (12)
128

>  <Formula> (12)
C20H22N8O5

>  <MolWeight> (12)
454.43928

>  <Cat> (12)
S1210

>  <Name> (12)
Abitrexate (Methotrexate)

>  <Synonyms> (12)
Methotrexate, Rheumatrex, Trexall

>  <Target> (12)
DHFR

>  <Form> (12)
Free Base

>  <CAS> (12)
21672

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

$$$$
Clofarabine.cdx
csChFnd80/10152113352D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (13)
131

>  <Formula> (13)
C10H11ClFN5O3

>  <MolWeight> (13)
303.6774432

>  <Cat> (13)
S1218

>  <Name> (13)
Clofarabine

>  <Synonyms> (13)
Clolar, Evoltra

>  <Target> (13)
DNA/RNA Synthesis

>  <Form> (13)
Free Base

>  <CAS> (13)
123318-82-1

>  <URL> (13)
http://www.selleckchem.com/products/Clofarabine.html

$$$$
KU-0063794.cdx
csChFnd80/10152113352D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (14)
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N/A

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mTOR 

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Free Base

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938440-64-3

>  <URL> (14)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/10152113352D

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C19H26O3

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302.40794

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S1233

>  <Name> (15)
2-Methoxyestradiol

>  <Synonyms> (15)
2-ME2

>  <Target> (15)
HIF

>  <Form> (15)
Free Base

>  <CAS> (15)
362-07-2

>  <URL> (15)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
WYE-354.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (16)
158

>  <Formula> (16)
C24H29N7O5

>  <MolWeight> (16)
495.53096

>  <Cat> (16)
S1266

>  <Name> (16)
WYE-354

>  <Synonyms> (16)
N/A

>  <Target> (16)
mTOR 

>  <Form> (16)
Free Base

>  <CAS> (16)
1062169-56-5

>  <URL> (16)
http://www.selleckchem.com/products/WYE-354.html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (17)
193

>  <Formula> (17)
C24H25FNNaO4

>  <MolWeight> (17)
433.4477732

>  <Cat> (17)
S1909

>  <Name> (17)
Fluvastatin sodium (Lescol)

>  <Synonyms> (17)
Vastin

>  <Target> (17)
HMG-CoA Reductase

>  <Form> (17)
Sodium

>  <CAS> (17)
93957-55-2

>  <URL> (17)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
resveratrol.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (18)
251

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Resveratrol

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N/A

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Sirtuin

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Free Base

>  <CAS> (18)
501-36-0

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/10152113352D

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    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (19)
265

>  <Formula> (19)
C24H35Cl2N3O4

>  <MolWeight> (19)
500.4584

>  <Cat> (19)
S1425

>  <Name> (19)
Ranolazine dihydrochloride

>  <Synonyms> (19)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (19)
Calcium Channel

>  <Form> (19)
Dihydrochloride

>  <CAS> (19)
95635-56-6

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

$$$$
Topiramate.cdx
csChFnd80/10152113352D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (20)
272

>  <Formula> (20)
C12H21NO8S

>  <MolWeight> (20)
339.36204

>  <Cat> (20)
S1438

>  <Name> (20)
Topiramate

>  <Synonyms> (20)
Topamax

>  <Target> (20)
Carbonic Anhydrase

>  <Form> (20)
Free Base

>  <CAS> (20)
97240-79-4

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

$$$$
FG-4592.cdx
csChFnd80/10152113352D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (21)
287

>  <Formula> (21)
C19H16N2O5

>  <MolWeight> (21)
352.34074

>  <Cat> (21)
S1007

>  <Name> (21)
Roxadustat (FG-4592)

>  <Synonyms> (21)
N/A 

>  <Target> (21)
HIF

>  <Form> (21)
Free Base

>  <CAS> (21)
808118-40-3

>  <URL> (21)
http://www.selleckchem.com/products/fg-4592.html

$$$$
P529.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (22)
317

>  <Formula> (22)
C24H22O6

>  <MolWeight> (22)
406.42788

>  <Cat> (22)
S2238

>  <Name> (22)
Palomid 529

>  <Synonyms> (22)
P529

>  <Target> (22)
mTOR

>  <Form> (22)
Free Base

>  <CAS> (22)
914913-88-5

>  <URL> (22)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (23)
318

>  <Formula> (23)
C31H29N5O6S

>  <MolWeight> (23)
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>  <Name> (23)
XL765

>  <Synonyms> (23)
N/A 

>  <Target> (23)
PI3K, mTOR

>  <Form> (23)
Free Base

>  <CAS> (23)
1349796-36-6

>  <URL> (23)
http://www.selleckchem.com/products/XL765(SAR245409).html#

$$$$
AZD 8055.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (24)
339

>  <Formula> (24)
C25H31N5O4

>  <MolWeight> (24)
465.54474

>  <Cat> (24)
S1555

>  <Name> (24)
AZD8055

>  <Synonyms> (24)
N/A 

>  <Target> (24)
mTOR

>  <Form> (24)
Free Base

>  <CAS> (24)
1009298-09-2

>  <URL> (24)
http://www.selleckchem.com/products/AZD8055.html

$$$$
PHT-427.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (25)
341

>  <Formula> (25)
C20H31N3O2S2

>  <MolWeight> (25)
409.60904

>  <Cat> (25)
S1556

>  <Name> (25)
PHT-427

>  <Synonyms> (25)
N/A 

>  <Target> (25)
Akt, PDK-1

>  <Form> (25)
Free Base

>  <CAS> (25)
1191951-57-1

>  <URL> (25)
http://www.selleckchem.com/products/PHT-427.html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (26)
363

>  <Formula> (26)
C22H17ClN2

>  <MolWeight> (26)
344.83678

>  <Cat> (26)
S1606

>  <Name> (26)
Clotrimazole (Canesten)

>  <Synonyms> (26)
Lotrimin, Mycelex, Canesten

>  <Target> (26)
Antifection

>  <Form> (26)
Free Base

>  <CAS> (26)
23593-75-1

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

$$$$
SULLA (sulfameter).cdx
csChFnd80/10152113352D

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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> (27)
371

>  <Formula> (27)
C11H12N4O3S

>  <MolWeight> (27)
280.30298

>  <Cat> (27)
S1618

>  <Name> (27)
Sulfameter (Bayrena)

>  <Synonyms> (27)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (27)
DHFR

>  <Form> (27)
Free Base

>  <CAS> (27)
651-06-9

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

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/10152113352D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 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 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (28)
377

>  <Formula> (28)
C12H9N3O5S

>  <MolWeight> (28)
307.28196

>  <Cat> (28)
S1627

>  <Name> (28)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (28)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (28)
Others

>  <Form> (28)
Free Base

>  <CAS> (28)
55981-09-4

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

$$$$
ALLI (orlistat).cdx
csChFnd80/10152113352D

 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
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (29)
379

>  <Formula> (29)
C29H53NO5

>  <MolWeight> (29)
495.73482

>  <Cat> (29)
S1629

>  <Name> (29)
Orlistat (Alli, Xenical)

>  <Synonyms> (29)
Tetrahydrolipstatin

>  <Target> (29)
Lipase

>  <Form> (29)
Free Base

>  <CAS> (29)
96829-58-2

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

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/10152113352D

 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> (30)
441

>  <Formula> (30)
C11H15NO5

>  <MolWeight> (30)
241.2405

>  <Cat> (30)
S1736

>  <Name> (30)
Methocarbamol (Robaxin)

>  <Synonyms> (30)
Robaxin

>  <Target> (30)
Carbonic Anhydrase

>  <Form> (30)
Free Base

>  <CAS> (30)
532-03-6

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/10152113352D

 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
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    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
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   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
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    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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 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
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 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
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 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> (31)
448

>  <Formula> (31)
C50H46CaF2N2O8

>  <MolWeight> (31)
880.9836464

>  <Cat> (31)
S1759

>  <Name> (31)
Pitavastatin calcium (Livalo)

>  <Synonyms> (31)
Livalo

>  <Target> (31)
HMG-CoA Reductase

>  <Form> (31)
Calcium salt

>  <CAS> (31)
147526-32-7

>  <URL> (31)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/10152113352D

 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> (32)
463

>  <Formula> (32)
C25H38O5

>  <MolWeight> (32)
418.56622

>  <Cat> (32)
S1792

>  <Name> (32)
Simvastatin (Zocor)

>  <Synonyms> (32)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (32)
HMG-CoA Reductase

>  <Form> (32)
Free Base

>  <CAS> (32)
79902-63-9

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

$$$$
RANEXA (ranolazine).cdx
csChFnd80/10152113352D

 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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 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> (33)
466

>  <Formula> (33)
C24H33N3O4

>  <MolWeight> (33)
427.53652

>  <Cat> (33)
S1799

>  <Name> (33)
Ranolazine (Ranexa)

>  <Synonyms> (33)
Ranexa

>  <Target> (33)
Calcium Channel

>  <Form> (33)
Free Base

>  <CAS> (33)
95635-55-5

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

$$$$
clemastine fumarate.cdx
csChFnd80/10152113352D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (34)
479

>  <Formula> (34)
C25H30ClNO5

>  <MolWeight> (34)
459.9624

>  <Cat> (34)
S1847

>  <Name> (34)
Clemastine Fumarate

>  <Synonyms> (34)
Tavist, Agasten 

>  <Target> (34)
Histamine Receptor

>  <Form> (34)
Fumarate

>  <CAS> (34)
14976-57-9

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/10152113352D

 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
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (35)
482

>  <Formula> (35)
C6H7N3O

>  <MolWeight> (35)
137.13928

>  <Cat> (35)
S1937

>  <Name> (35)
Isoniazid (Tubizid)

>  <Synonyms> (35)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (35)
Angiogenesis

>  <Form> (35)
Free Base

>  <CAS> (35)
54-85-3

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (36)
486

>  <Formula> (36)
C4H12ClN5

>  <MolWeight> (36)
165.62458

>  <Cat> (36)
S1950

>  <Name> (36)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (36)
Glucophage, Riomet, Diabex

>  <Target> (36)
Others

>  <Form> (36)
Hydrochloride

>  <CAS> (36)
1115-70-4

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

$$$$
pyrimethamine.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (37)
499

>  <Formula> (37)
C12H13ClN4

>  <MolWeight> (37)
248.71142

>  <Cat> (37)
S2006

>  <Name> (37)
Pyrimethamine

>  <Synonyms> (37)
Daraprim

>  <Target> (37)
NULL

>  <Form> (37)
Free Base

>  <CAS> (37)
58-14-0

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

$$$$
Tanshinone IIA.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (38)
509

>  <Formula> (38)
C19H18O3

>  <MolWeight> (38)
294.34442

>  <Cat> (38)
S2365

>  <Name> (38)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (38)
Tanshinone B, Tanshinone II

>  <Target> (38)
Lipase

>  <Form> (38)
Free Base

>  <CAS> (38)
568-72-9

>  <URL> (38)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
NVP-BGT226.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (39)
555

>  <Formula> (39)
C32H29F3N6O6

>  <MolWeight> (39)
650.6044696

>  <Cat> (39)
S2749

>  <Name> (39)
NVP-BGT226

>  <Synonyms> (39)
N/A 

>  <Target> (39)
PI3K, mTOR

>  <Form> (39)
Maleate

>  <CAS> (39)
1245537-68-1

>  <URL> (39)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
BX-795.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (45)
617

>  <Formula> (45)
C24H15F3N4O

>  <MolWeight> (45)
432.3973096

>  <Cat> (45)
S2817

>  <Name> (45)
Torin 2

>  <Synonyms> (45)
N/A 

>  <Target> (45)
mTOR

>  <Form> (45)
Free Base

>  <CAS> (45)
1223001-51-1

>  <URL> (45)
http://www.selleckchem.com/products/torin-2.html

$$$$
Pravastatin sodium.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (46)
622

>  <Formula> (46)
C23H35NaO7

>  <MolWeight> (46)
446.50957

>  <Cat> (46)
S3036

>  <Name> (46)
Pravastatin sodium

>  <Synonyms> (46)
Selektine 

>  <Target> (46)
HMG-CoA Reductase

>  <Form> (46)
Free Base

>  <CAS> (46)
81131-70-6

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

$$$$
Salidroside.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (47)
629

>  <Formula> (47)
C14H20O7

>  <MolWeight> (47)
300.3044

>  <Cat> (47)
S2396

>  <Name> (47)
Salidroside (Rhodioloside)

>  <Synonyms> (47)
Rhodioloside

>  <Target> (47)
Others

>  <Form> (47)
Free Base

>  <CAS> (47)
10338-51-9

>  <URL> (47)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
PP442.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (48)
686

>  <Formula> (48)
C16H16N6O

>  <MolWeight> (48)
308.33784

>  <Cat> (48)
S2218

>  <Name> (48)
Torkinib (PP242)

>  <Synonyms> (48)
TORKinib 

>  <Target> (48)
mTOR

>  <Form> (48)
Free Base

>  <CAS> (48)
1092351-67-1

>  <URL> (48)
http://www.selleckchem.com/products/PP242.html

$$$$
(-)-Epigallocatechin gallate.cdx
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 18 12  1  0  0  0  0
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 22 17  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 28 23  1  0  0  0  0
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 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (49)
689

>  <Formula> (49)
C22H18O11

>  <MolWeight> (49)
458.37172

>  <Cat> (49)
S2250

>  <Name> (49)
(-)-Epigallocatechin gallate

>  <Synonyms> (49)
EGCG

>  <Target> (49)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (49)
Free Base

>  <CAS> (49)
989-51-5

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

$$$$
Kaempferol.cdx
csChFnd80/10152113352D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
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 17 13  1  0  0  0  0
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  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (50)
736

>  <Formula> (50)
C15H10O6

>  <MolWeight> (50)
286.2363

>  <Cat> (50)
S2314

>  <Name> (50)
Kaempferol

>  <Synonyms> (50)
N/A

>  <Target> (50)
Estrogen/progestogen Receptor modulator

>  <Form> (50)
Free Base

>  <CAS> (50)
520-18-3

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

$$$$
Parthenolide.cdx
csChFnd80/10152113352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (51)
756

>  <Formula> (51)
C15H20O3

>  <MolWeight> (51)
248.3175

>  <Cat> (51)
S2341

>  <Name> (51)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (51)
N/A 

>  <Target> (51)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (51)
Free Base

>  <CAS> (51)
20554-84-1

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

$$$$
Chrysophanic acid.cdx
csChFnd80/10152113352D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (52)
770

>  <Formula> (52)
C15H10O4

>  <MolWeight> (52)
254.2375

>  <Cat> (52)
S2406

>  <Name> (52)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (52)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (52)
EGFR, mTOR

>  <Form> (52)
Free Base

>  <CAS> (52)
481-74-3

>  <URL> (52)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
GSK2126458.cdx
csChFnd80/10152113352D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (53)
811

>  <Formula> (53)
C25H17F2N5O3S

>  <MolWeight> (53)
505.4959864

>  <Cat> (53)
S2658

>  <Name> (53)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (53)
N/A 

>  <Target> (53)
PI3K, mTOR

>  <Form> (53)
Free Base

>  <CAS> (53)
1086062-66-9 

>  <URL> (53)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/10152113352D

 16 15  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
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6404    1.4195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (54)
849

>  <Formula> (54)
C10H16ClN5

>  <MolWeight> (54)
241.72054

>  <Cat> (54)
S2542

>  <Name> (54)
Phenformin hydrochloride 

>  <Synonyms> (54)
N/A

>  <Target> (54)
AMPK

>  <Form> (54)
Hydrochloride 

>  <CAS> (54)
834-28-6

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

$$$$
OSI-027.cdx
csChFnd80/10152113352D

 30 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (55)
854

>  <Formula> (55)
C21H22N6O3

>  <MolWeight> (55)
406.43778

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S2624

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OSI-027

>  <Synonyms> (55)
N/A 

>  <Target> (55)
mTOR

>  <Form> (55)
Free Base

>  <CAS> (55)
936890-98-1

>  <URL> (55)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (56)
855

>  <Formula> (56)
C17H17N7

>  <MolWeight> (56)
319.36378

>  <Cat> (56)
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PP-121

>  <Synonyms> (56)
N/A

>  <Target> (56)
DNA-PK, mTOR, PDGF

>  <Form> (56)
Free Base

>  <CAS> (56)
1092788-83-4

>  <URL> (56)
http://www.selleckchem.com/products/PP121.html

$$$$
WAY-600.cdx
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>  <Mol_ID> (57)
892

>  <Formula> (57)
C28H30N8O

>  <MolWeight> (57)
494.5908

>  <Cat> (57)
S2689

>  <Name> (57)
WAY-600

>  <Synonyms> (57)
N/A 

>  <Target> (57)
mTOR

>  <Form> (57)
Free Base

>  <CAS> (57)
1062159-35-6 

>  <URL> (57)
http://www.selleckchem.com/products/way-600.html

$$$$
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csChFnd80/10152113352D

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M  END
>  <Mol_ID> (58)
893

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C27H33N7O4

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WYE-125132

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N/A

>  <Target> (58)
mTOR

>  <Form> (58)
Free Base

>  <CAS> (58)
1144068-46-1

>  <URL> (58)
http://www.selleckchem.com/products/wye-125132.html

$$$$
937174-76-0.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (59)
901

>  <Formula> (59)
C21H27N7O3

>  <MolWeight> (59)
425.48418

>  <Cat> (59)
S1113

>  <Name> (59)
GSK690693

>  <Synonyms> (59)
N/A

>  <Target> (59)
Akt

>  <Form> (59)
Free Base

>  <CAS> (59)
937174-76-0

>  <URL> (59)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/10152113352D

 27 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (60)
904

>  <Formula> (60)
C21H20O6

>  <MolWeight> (60)
368.3799

>  <Cat> (60)
S1848

>  <Name> (60)
Curcumin

>  <Synonyms> (60)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (60)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (60)
Free Base

>  <CAS> (60)
458-37-7

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

$$$$
Dimethyl Fumarate.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (61)
908

>  <Formula> (61)
C6H8O4

>  <MolWeight> (61)
144.12532

>  <Cat> (61)
S2586

>  <Name> (61)
Dimethyl Fumarate

>  <Synonyms> (61)
N/A

>  <Target> (61)
Others

>  <Form> (61)
Free Base

>  <CAS> (61)
624-49-7

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

$$$$
Clinofbrate.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (62)
909

>  <Formula> (62)
C28H36O6

>  <MolWeight> (62)
468.58184

>  <Cat> (62)
S2664

>  <Name> (62)
Clinofibrate

>  <Synonyms> (62)
Lipoclin

>  <Target> (62)
RAAS

>  <Form> (62)
Free Base

>  <CAS> (62)
30299-08-2

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

$$$$
A769662.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (63)
920

>  <Formula> (63)
C20H12N2O3S

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>  <Synonyms> (63)
N/A

>  <Target> (63)
AMPK

>  <Form> (63)
Free Base

>  <CAS> (63)
844499-71-4

>  <URL> (63)
http://www.selleckchem.com/products/a-769662.html

$$$$
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M  END
>  <Mol_ID> (64)
932

>  <Formula> (64)
C23H30N8O3S

>  <MolWeight> (64)
498.6011

>  <Cat> (64)
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>  <Name> (64)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (64)
N/A 

>  <Target> (64)
mTOR, PI3K

>  <Form> (64)
Free Base

>  <CAS> (64)
1032754-93-0

>  <URL> (64)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
INK 128.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (65)
945

>  <Formula> (65)
C15H15N7O

>  <MolWeight> (65)
309.3259

>  <Cat> (65)
S2811

>  <Name> (65)
INK 128 (MLN0128)

>  <Synonyms> (65)
N/A 

>  <Target> (65)
mTOR 

>  <Form> (65)
Free Base

>  <CAS> (65)
1224844-38-5

>  <URL> (65)
http://www.selleckchem.com/products/ink128.html

$$$$
PF-04691502.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (66)
957

>  <Formula> (66)
C22H27N5O4

>  <MolWeight> (66)
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PF-04691502

>  <Synonyms> (66)
N/A

>  <Target> (66)
mTOR, PI3K, Akt

>  <Form> (66)
Free Base

>  <CAS> (66)
1013101-36-4 

>  <URL> (66)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
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csChFnd80/10152113352D

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>  <Mol_ID> (67)
975

>  <Formula> (67)
C22H18N2

>  <MolWeight> (67)
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>  <Cat> (67)
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>  <Name> (67)
Bifonazole

>  <Synonyms> (67)
N/A

>  <Target> (67)
Antifection

>  <Form> (67)
Free Base

>  <CAS> (67)
60628-96-8

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

$$$$
Lonidamine.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (68)
988

>  <Formula> (68)
C15H10Cl2N2O2

>  <MolWeight> (68)
321.1581

>  <Cat> (68)
S2610

>  <Name> (68)
Lonidamine

>  <Synonyms> (68)
N/A

>  <Target> (68)
Others

>  <Form> (68)
Free Base

>  <CAS> (68)
50264-69-2

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

$$$$
Paeoniflorin.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (69)
1005

>  <Formula> (69)
C23H28O11

>  <MolWeight> (69)
480.46182

>  <Cat> (69)
S2410

>  <Name> (69)
Paeoniflorin

>  <Synonyms> (69)
N/A

>  <Target> (69)
Others

>  <Form> (69)
Free Base

>  <CAS> (69)
23180-57-6 

>  <URL> (69)
http://www.selleckchem.com/products/paeoniflorin.html

$$$$
Tioxolone.cdx
csChFnd80/10152113352D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (70)
1029

>  <Formula> (70)
C7H4O3S

>  <MolWeight> (70)
168.16986

>  <Cat> (70)
S2603

>  <Name> (70)
Tioxolone

>  <Synonyms> (70)
N/A 

>  <Target> (70)
Carbonic Anhydrase

>  <Form> (70)
Free Base

>  <CAS> (70)
4991-65-5

>  <URL> (70)
http://www.selleckchem.com/products/tioxolone.html

$$$$
Brinzolamide.cdx
csChFnd80/10152113352D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (71)
1047

>  <Formula> (71)
C12H21N3O5S3

>  <MolWeight> (71)
383.50724

>  <Cat> (71)
S3178

>  <Name> (71)
Brinzolamide

>  <Synonyms> (71)
Azopt 

>  <Target> (71)
Carbonic Anhydrase

>  <Form> (71)
Free Base

>  <CAS> (71)
138890-62-7

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

$$$$
U-104.cdx
csChFnd80/10152113352D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (72)
1109

>  <Formula> (72)
C13H12FN3O3S

>  <MolWeight> (72)
309.3160832

>  <Cat> (72)
S2866

>  <Name> (72)
U-104

>  <Synonyms> (72)
N/A

>  <Target> (72)
Carbonic Anhydrase

>  <Form> (72)
Free Base

>  <CAS> (72)
178606-66-1

>  <URL> (72)
http://www.selleckchem.com/products/u-104.html

$$$$
IOX2.cdx
csChFnd80/10152113352D

 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
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M  END
>  <Mol_ID> (73)
1156

>  <Formula> (73)
C19H16N2O5

>  <MolWeight> (73)
352.34074

>  <Cat> (73)
S2919

>  <Name> (73)
IOX2

>  <Synonyms> (73)
N/A

>  <Target> (73)
HIF

>  <Form> (73)
Free Base

>  <CAS> (73)
931398-72-0

>  <URL> (73)
http://www.selleckchem.com/products/iox2.html

$$$$
Linezolid.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (74)
1176

>  <Formula> (74)
C23H23N7O5

>  <MolWeight> (74)
477.47262

>  <Cat> (74)
S1497

>  <Name> (74)
Pralatrexate(Folotyn)

>  <Synonyms> (74)
Folotyn

>  <Target> (74)
DHFR

>  <Form> (74)
Free Base

>  <CAS> (74)
146464-95-1

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

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/10152113352D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (75)
1192

>  <Formula> (75)
C24H36O5

>  <MolWeight> (75)
404.53964

>  <Cat> (75)
S2061

>  <Name> (75)
Lovastatin (Mevacor)

>  <Synonyms> (75)
N/A

>  <Target> (75)
HMG-CoA Reductase

>  <Form> (75)
Free Base

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

>  <URL> (75)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/10152113352D

 83 88  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (76)
1200

>  <Formula> (76)
C66H68CaF2N4O10

>  <MolWeight> (76)
1155.3417264

>  <Cat> (76)
S2077

>  <Name> (76)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (76)
N/A

>  <Target> (76)
HMG-CoA Reductase

>  <Form> (76)
Calcium 

>  <CAS> (76)
134523-03-8

>  <URL> (76)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (77)
1242

>  <Formula> (77)
C16H19BrN2OS

>  <MolWeight> (77)
367.30386

>  <Cat> (77)
S2929

>  <Name> (77)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (77)
N/A

>  <Target> (77)
p53

>  <Form> (77)
HBr

>  <CAS> (77)
63208-82-2

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

$$$$
aicar.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (78)
1253

>  <Formula> (78)
C9H14N4O5

>  <MolWeight> (78)
258.23126

>  <Cat> (78)
S1802

>  <Name> (78)
AICAR (Acadesine)

>  <Synonyms> (78)
AICAR, AICA-riboside

>  <Target> (78)
AMPK

>  <Form> (78)
Free Base

>  <CAS> (78)
2627-69-2

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

$$$$
methazolamide.cdx
csChFnd80/10152113352D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (79)
1277

>  <Formula> (79)
C5H8N4O3S2

>  <MolWeight> (79)
236.27202

>  <Cat> (79)
S4039

>  <Name> (79)
Methazolamide

>  <Synonyms> (79)
N/A

>  <Target> (79)
Carbonic Anhydrase

>  <Form> (79)
Free Base

>  <CAS> (79)
554-57-4

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

$$$$
JZL184.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (80)
1281

>  <Formula> (80)
C27H24N2O9

>  <MolWeight> (80)
520.48746

>  <Cat> (80)
S4904

>  <Name> (80)
JZL184

>  <Synonyms> (80)
N/A

>  <Target> (80)
Lipase

>  <Form> (80)
Free Base

>  <CAS> (80)
1101854-58-3

>  <URL> (80)
http://www.selleckchem.com/products/jzl184.html

$$$$
mevastatin.cdx
csChFnd80/10152113352D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (81)
1431

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C23H34O5

>  <MolWeight> (81)
390.51306

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Mevastatin

>  <Synonyms> (81)
N/A

>  <Target> (81)
HMG-CoA Reductase

>  <Form> (81)
Free Base

>  <CAS> (81)
73573-88-3

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

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (82)
1460

>  <Formula> (82)
C8H7NO2S

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181.21168

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Pifithrin-¦Ì

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NSC 303580, PFT¦Ì

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p53

>  <Form> (82)
Free Base

>  <CAS> (82)
64984-31-2

>  <URL> (82)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (83)
1494

>  <Formula> (83)
C25H35ClN4O2S

>  <MolWeight> (83)
491.089

>  <Cat> (83)
S4900

>  <Name> (83)
Tenovin-6

>  <Synonyms> (83)
N/A

>  <Target> (83)
p53,Sirtuin

>  <Form> (83)
Free Base

>  <CAS> (83)
1011557-82-6

>  <URL> (83)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/10152113352D

 58 61  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (84)
1527

>  <Formula> (84)
C44H69NO12

>  <MolWeight> (84)
804.01816

>  <Cat> (84)
S5003

>  <Name> (84)
Tacrolimus (FK506)

>  <Synonyms> (84)
FR900506

>  <Target> (84)
mTOR

>  <Form> (84)
Free Base

>  <CAS> (84)
104987-11-3

>  <URL> (84)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (85)
1528

>  <Formula> (85)
C44H54CaF2N6O12S2

>  <MolWeight> (85)
1001.1373664

>  <Cat> (85)
S2169

>  <Name> (85)
Rosuvastatin Calcium

>  <Synonyms> (85)
ZD4522

>  <Target> (85)
HMG-CoA Reductase

>  <Form> (85)
Calcium salt

>  <CAS> (85)
147098-20-2

>  <URL> (85)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/10152113352D

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 63 68  1  1  0  0  0
 49 69  1  6  0  0  0
 69 70  1  0  0  0  0
 50 71  1  0  0  0  0
 55 72  1  0  0  0  0
 64 72  1  0  0  0  0
 72 73  1  6  0  0  0
M  END
>  <Mol_ID> (86)
1530

>  <Formula> (86)
C56H87NO16

>  <MolWeight> (86)
1030.28708

>  <Cat> (86)
S1044

>  <Name> (86)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (86)
N/A

>  <Target> (86)
mTOR

>  <Form> (86)
Free Base

>  <CAS> (86)
162635-04-3

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

$$$$
Acetazolamide.cdx
csChFnd80/10152113352D

 13 13  0  0  0  0  0  0  0  0999 V2000
    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> (87)
1558

>  <Formula> (87)
C4H6N4O3S2

>  <MolWeight> (87)
222.24544

>  <Cat> (87)
S4506

>  <Name> (87)
Acetazolamide

>  <Synonyms> (87)
Diamox

>  <Target> (87)
Carbonic Anhydrase

>  <Form> (87)
Free Base

>  <CAS> (87)
59-66-5

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

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/10152113352D

  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> (88)
1584

>  <Formula> (88)
CH7ClN4

>  <MolWeight> (88)
110.54608

>  <Cat> (88)
S4548

>  <Name> (88)
Aminoguanidine (hydrochloride)

>  <Synonyms> (88)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (88)
Others

>  <Form> (88)
hydrochloride

>  <CAS> (88)
1937-19-5

>  <URL> (88)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Danthron.cdx
csChFnd80/10152113352D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (89)
1586

>  <Formula> (89)
C14H8O4

>  <MolWeight> (89)
240.21092

>  <Cat> (89)
S4561

>  <Name> (89)
Danthron

>  <Synonyms> (89)
chrysazin, Antrapurol

>  <Target> (89)
Others

>  <Form> (89)
Free Base

>  <CAS> (89)
117-10-2

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

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/10152113352D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  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
  8 11  2  0  0  0  0
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 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (90)
1617

>  <Formula> (90)
C13H12N2O3S

>  <MolWeight> (90)
276.31098

>  <Cat> (90)
S4576

>  <Name> (90)
Sulfabenzamide

>  <Synonyms> (90)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (90)
Antifection

>  <Form> (90)
Free Base

>  <CAS> (90)
127-71-9

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

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/10152113352D

 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> (91)
1700

>  <Formula> (91)
C6H7NO2S

>  <MolWeight> (91)
157.19028

>  <Cat> (91)
S4725

>  <Name> (91)
Benzenesulfonamide

>  <Synonyms> (91)
N/A

>  <Target> (91)
Carbonic Anhydrase

>  <Form> (91)
Free Base

>  <CAS> (91)
36070

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

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/10152113352D

 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
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  1  2  1  0  0  0  0
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  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> (92)
1743

>  <Formula> (92)
C7H11ClN2O2S

>  <MolWeight> (92)
222.69244

>  <Cat> (92)
S3697

>  <Name> (92)
Mafenide hydrochloride

>  <Synonyms> (92)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (92)
carbonic anhydrase

>  <Form> (92)
hydrochloride

>  <CAS> (92)
138-37-4

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

$$$$
S3641 Osalmid.cdx
csChFnd80/10152113352D

 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
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  5 10  1  0  0  0  0
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 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> (93)
1797

>  <Formula> (93)
C13H11NO3

>  <MolWeight> (93)
229.23134

>  <Cat> (93)
S3641

>  <Name> (93)
Osalmid

>  <Synonyms> (93)
N/A

>  <Target> (93)
ribonucleotide reductase

>  <Form> (93)
free base

>  <CAS> (93)
526-18-1

>  <URL> (93)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/10152113352D

 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
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    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
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    6.7590    1.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (94)
1799

>  <Formula> (94)
C9H14N2O4S

>  <MolWeight> (94)
246.28346

>  <Cat> (94)
S3647

>  <Name> (94)
Mafenide Acetate

>  <Synonyms> (94)
N/A

>  <Target> (94)
carbonic anhydrase

>  <Form> (94)
acetate

>  <CAS> (94)
13009-99-9

>  <URL> (94)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
Rotenone.cdx
csChFnd80/10152113352D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (95)
1846

>  <Formula> (95)
C23H22O6

>  <MolWeight> (95)
394.41718

>  <Cat> (95)
S2348

>  <Name> (95)
Rotenone (Barbasco)

>  <Synonyms> (95)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (95)
Antifection

>  <Form> (95)
free base

>  <CAS> (95)
83-79-4

>  <URL> (95)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
S3784 Obacunone.cdx
csChFnd80/10152113352D

 35 40  0  0  0  0  0  0  0  0999 V2000
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    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 17  2  0  0  0  0
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M  END
>  <Mol_ID> (96)
1913

>  <Formula> (96)
C26H30O7

>  <MolWeight> (96)
454.5122

>  <Cat> (96)
S3784

>  <Name> (96)
Obacunone

>  <Synonyms> (96)
N/A

>  <Target> (96)
Nrf2,Aromatase

>  <Form> (96)
free base

>  <CAS> (96)
751-03-1

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

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/10152113352D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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M  END
>  <Mol_ID> (97)
1957

>  <Formula> (97)
C24H26O6

>  <MolWeight> (97)
410.45964

>  <Cat> (97)
S3804

>  <Name> (97)
Alpha-Mangostin

>  <Synonyms> (97)
N/A

>  <Target> (97)
Others

>  <Form> (97)
free base

>  <CAS> (97)
1551491

>  <URL> (97)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/10152113352D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (98)
1959

>  <Formula> (98)
C19H18O11

>  <MolWeight> (98)
422.33962

>  <Cat> (98)
S3808

>  <Name> (98)
Mangiferin

>  <Synonyms> (98)
Alpizarin, Chinomin, Hedysarid

>  <Target> (98)
Others

>  <Form> (98)
free base

>  <CAS> (98)
4773-96-0

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

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/10152113352D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0649    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0995   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   15.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8490    7.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6796   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792   10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    8.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   10.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6758   10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0649    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   13.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 67  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 68  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 69  1  1  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  1  0  0  0
 26 21  1  1  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 27  1  1  0  0  0
 28 33  1  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (99)
1978

>  <Formula> (99)
C48H82O18

>  <MolWeight> (99)
947.15388

>  <Cat> (99)
S3931

>  <Name> (99)
Ginsenoside Rd

>  <Synonyms> (99)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (99)
Others

>  <Form> (99)
free base

>  <CAS> (99)
52705-93-8

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

$$$$
S4754 Betulin.cdx
csChFnd80/10152113352D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (100)
1980

>  <Formula> (100)
C30H50O2

>  <MolWeight> (100)
442.7168

>  <Cat> (100)
S4754

>  <Name> (100)
Betulin

>  <Synonyms> (100)
betulinol, betuline, betulinic alcohol

>  <Target> (100)
Others

>  <Form> (100)
free base

>  <CAS> (100)
473-98-3

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

$$$$
Torin 1.cdx
csChFnd80/10152113352D

 45 51  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (101)
1993

>  <Formula> (101)
C35H28F3N5O2

>  <MolWeight> (101)
607.6243296

>  <Cat> (101)
S2827

>  <Name> (101)
Torin 1

>  <Synonyms> (101)
N/A 

>  <Target> (101)
mTOR

>  <Form> (101)
Free Base

>  <CAS> (101)
1222998-36-8

>  <URL> (101)
http://www.selleckchem.com/products/torin-1.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/10152113352D

 13 11  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  6  0  0  0
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M  END
>  <Mol_ID> (102)
1995

>  <Formula> (102)
C6H15ClN4O2

>  <MolWeight> (102)
210.6619

>  <Cat> (102)
S3174

>  <Name> (102)
L-Arginine HCl

>  <Synonyms> (102)
N/A 

>  <Target> (102)
NOS

>  <Form> (102)
HCl

>  <CAS> (102)
1119-34-2

>  <URL> (102)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
10058-F4.cdx
csChFnd80/10152113352D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (103)
2008

>  <Formula> (103)
C12H11NOS2

>  <MolWeight> (103)
249.35184

>  <Cat> (103)
S7153

>  <Name> (103)
10058-F4

>  <Synonyms> (103)
N/A

>  <Target> (103)
c-Myc

>  <Form> (103)
Free Base

>  <CAS> (103)
403811-55-2

>  <URL> (103)
https://www.selleckchem.com/products/10058-f4.html

$$$$
AGI5198.cdx
csChFnd80/10152113352D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (104)
2034

>  <Formula> (104)
C27H31FN4O2

>  <MolWeight> (104)
462.5590432

>  <Cat> (104)
S7185

>  <Name> (104)
AGI-5198

>  <Synonyms> (104)
IDH-C35

>  <Target> (104)
Dehydrogenase

>  <Form> (104)
Free Base

>  <CAS> (104)
1355326-35-0

>  <URL> (104)
http://www.selleckchem.com/products/agi-5198.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/10152113352D

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    4.4889   10.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491   18.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0027   16.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 78  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 79  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 80  1  1  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  6  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (105)
2047

>  <Formula> (105)
C54H92O23

>  <MolWeight> (105)
1109.29448

>  <Cat> (105)
S3924

>  <Name> (105)
Ginsenoside Rb1

>  <Synonyms> (105)
Gypenoside ¢ó

>  <Target> (105)
Others

>  <Form> (105)
free base

>  <CAS> (105)
41753-43-9

>  <URL> (105)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/10152113352D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (106)
2071

>  <Formula> (106)
C30H48O4

>  <MolWeight> (106)
472.69972

>  <Cat> (106)
S3899

>  <Name> (106)
Hederagenin

>  <Synonyms> (106)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (106)
Others

>  <Form> (106)
free base

>  <CAS> (106)
465-99-6

>  <URL> (106)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/10152113352D

  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> (107)
2165

>  <Formula> (107)
C2H5NO3R

>  <MolWeight> (107)
91.066

>  <Cat> (107)
S4989

>  <Name> (107)
AOA hemihydrochloride

>  <Synonyms> (107)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (107)
Transferase

>  <Form> (107)
hemihydrochloride

>  <CAS> (107)
2921-14-4

>  <URL> (107)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/10152113352D

 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> (108)
2166

>  <Formula> (108)
C10H14O2

>  <MolWeight> (108)
166.21696

>  <Cat> (108)
S4990

>  <Name> (108)
TBHQ

>  <Synonyms> (108)
Tert-butylhydroquinone

>  <Target> (108)
Nrf2

>  <Form> (108)
free base

>  <CAS> (108)
1948-33-0

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

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/10152113352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6234    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (109)
2188

>  <Formula> (109)
C8H8O3

>  <MolWeight> (109)
152.14732

>  <Cat> (109)
S4863

>  <Name> (109)
4-Hydroxyphenylacetic acid

>  <Synonyms> (109)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (109)
Others

>  <Form> (109)
free base

>  <CAS> (109)
156-38-7

>  <URL> (109)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4864 2-Furoic acid.cdx
csChFnd80/10152113352D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (110)
2189

>  <Formula> (110)
C5H4O3

>  <MolWeight> (110)
112.08346

>  <Cat> (110)
S4864

>  <Name> (110)
2-Furoic acid

>  <Synonyms> (110)
2-Furancarboxylic acid, Pyromucic acid, 2-Carboxyfuran, ¦Á-furancarboxylic acid, ¦Á-furoic acid

>  <Target> (110)
Others

>  <Form> (110)
free base

>  <CAS> (110)
88-14-2

>  <URL> (110)
http://selleckchem.com/products/2-furoic-acid.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (111)
2201

>  <Formula> (111)
C32H40O8

>  <MolWeight> (111)
552.6552

>  <Cat> (111)
S3832

>  <Name> (111)
Euphorbiasteroid

>  <Synonyms> (111)
Euphorbia factor L1

>  <Target> (111)
Others

>  <Form> (111)
free base

>  <CAS> (111)
28649-59-4

>  <URL> (111)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
L-NAME HCl.cdx
csChFnd80/10152113352D

 17 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (112)
2283

>  <Formula> (112)
C7H16ClN5O4

>  <MolWeight> (112)
269.68604

>  <Cat> (112)
S2877

>  <Name> (112)
L-NAME HCl

>  <Synonyms> (112)
N/A

>  <Target> (112)
NOS

>  <Form> (112)
Hydrochloride

>  <CAS> (112)
51298-62-5

>  <URL> (112)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
Dichlorphenamide.cdx
csChFnd80/10152113352D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (113)
2297

>  <Formula> (113)
C6H6Cl2N2O4S2

>  <MolWeight> (113)
305.15884

>  <Cat> (113)
S2177

>  <Name> (113)
Dichlorphenamide (Diclofenamide)

>  <Synonyms> (113)
Diclofenamide

>  <Target> (113)
Others

>  <Form> (113)
Free Base

>  <CAS> (113)
120-97-8

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

$$$$
Tenovin-1.cdx
csChFnd80/10152113352D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (114)
2309

>  <Formula> (114)
C20H23N3O2S

>  <MolWeight> (114)
369.48052

>  <Cat> (114)
S8000

>  <Name> (114)
Tenovin-1

>  <Synonyms> (114)
N/A

>  <Target> (114)
p53

>  <Form> (114)
Free Base

>  <CAS> (114)
380315-80-0

>  <URL> (114)
http://www.selleckchem.com/products/tenovin-1.html

$$$$
Necrostatin-1.cdx
csChFnd80/10152113352D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (115)
2328

>  <Formula> (115)
C13H13N3OS

>  <MolWeight> (115)
259.32682

>  <Cat> (115)
S8037

>  <Name> (115)
Necrostatin-1

>  <Synonyms> (115)
N/A

>  <Target> (115)
TNF-alpha

>  <Form> (115)
Free Base

>  <CAS> (115)
4311-88-0

>  <URL> (115)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
GDC-0349.cdx
csChFnd80/10152113352D

 33 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (116)
2355

>  <Formula> (116)
C24H32N6O3

>  <MolWeight> (116)
452.54928

>  <Cat> (116)
S8040

>  <Name> (116)
GDC-0349

>  <Synonyms> (116)
RG7603

>  <Target> (116)
mTOR

>  <Form> (116)
Free Base

>  <CAS> (116)
1207360-89-1

>  <URL> (116)
https://www.selleckchem.com/products/gdc-0349.html

$$$$

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>  <Mol_ID> (117)
2363

>  <Formula> (117)
C20H19N5Na2O6

>  <MolWeight> (117)
471.3743

>  <Cat> (117)
S1135

>  <Name> (117)
Pemetrexed

>  <Synonyms> (117)
LY-231514

>  <Target> (117)
DHFR, DNA/RNA Synthesis

>  <Form> (117)
Disodium salt

>  <CAS> (117)
150399-23-8

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

$$$$
bms-707035.cdx
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>  <Mol_ID> (118)
2382

>  <Formula> (118)
C18H11N3O2S

>  <MolWeight> (118)
333.36384

>  <Cat> (118)
S1360

>  <Name> (118)
GSK1059615

>  <Synonyms> (118)
N/A

>  <Target> (118)
PI3K, mTOR

>  <Form> (118)
Free Base

>  <CAS> (118)
958852-01-2

>  <URL> (118)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (119)
2384

>  <Formula> (119)
C10H17ClN2O4S3

>  <MolWeight> (119)
360.90098

>  <Cat> (119)
S1375

>  <Name> (119)
Dorzolamide HCL

>  <Synonyms> (119)
Trusopt, Cosopt

>  <Target> (119)
Carbonic Anhydrase

>  <Form> (119)
Hydrochloride

>  <CAS> (119)
130693-82-2

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

$$$$
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>  <Target> (120)
mTOR, PI3K

>  <Form> (120)
Free Base

>  <CAS> (120)
1197160-78-3

>  <URL> (120)
http://www.selleckchem.com/products/pki587.html

$$$$
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csChFnd80/10152113352D

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2440

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C25H19NO3S

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413.48826

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S2638

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NU7441(KU-57788)

>  <Synonyms> (121)
N/A 

>  <Target> (121)
DNA-PK, PI3K

>  <Form> (121)
Free Base

>  <CAS> (121)
503468-95-9 

>  <URL> (121)
http://www.selleckchem.com/products/nu7441.html

$$$$
NLG-919.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (122)
2465

>  <Formula> (122)
C18H22N2O

>  <MolWeight> (122)
282.38008

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NLG919

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N/A

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IDO

>  <Form> (122)
Free Base

>  <CAS> (122)
1402836-58-1

>  <URL> (122)
http://www.selleckchem.com/products/nlg919.html

$$$$
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C33H44F2N2O3

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Omaveloxolone (RTA-408)

>  <Synonyms> (123)
N/A

>  <Target> (123)
NF-¦ÊB

>  <Form> (123)
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1474034-05-3

>  <URL> (123)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
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NAMPT

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301353-96-8

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M  END
>  <Mol_ID> (130)
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C11H14N4S

>  <MolWeight> (130)
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>  <Synonyms> (130)
N/A

>  <Target> (130)
p53

>  <Form> (130)
Free Base

>  <CAS> (130)
71555-25-4

>  <URL> (130)
http://www.selleckchem.com/products/nsc319726.html

$$$$
GSK2334470.cdx
csChFnd80/10152113352D

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2604

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C25H34N8O

>  <MolWeight> (131)
462.59046

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>  <Name> (131)
GSK2334470

>  <Synonyms> (131)
N/A

>  <Target> (131)
PDK-1

>  <Form> (131)
Free Base

>  <CAS> (131)
1227911-45-6

>  <URL> (131)
http://www.selleckchem.com/products/gsk2334470.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (132)
2625

>  <Formula> (132)
C32H43NO4

>  <MolWeight> (132)
505.68812

>  <Cat> (132)
S8078

>  <Name> (132)
Bardoxolone Methyl

>  <Synonyms> (132)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (132)
I¦ÊB/IKK

>  <Form> (132)
Free Base

>  <CAS> (132)
218600-53-4

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

$$$$
ETP-46464.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (133)
2629

>  <Formula> (133)
C30H22N4O2

>  <MolWeight> (133)
470.52128

>  <Cat> (133)
S8050

>  <Name> (133)
ETP-46464

>  <Synonyms> (133)
N/A

>  <Target> (133)
mTOR

>  <Form> (133)
Free Base

>  <CAS> (133)
1345675-02-6

>  <URL> (133)
http://www.selleckchem.com/products/etp-46464.html

$$$$
XL388.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (134)
2631

>  <Formula> (134)
C23H22FN3O4S

>  <MolWeight> (134)
455.5018832

>  <Cat> (134)
S7035

>  <Name> (134)
XL388

>  <Synonyms> (134)
N/A

>  <Target> (134)
mTOR

>  <Form> (134)
Free Base

>  <CAS> (134)
1251156-08-7

>  <URL> (134)
http://www.selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/10152113352D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (135)
2633

>  <Formula> (135)
C24H27Cl2N5O

>  <MolWeight> (135)
472.41008

>  <Cat> (135)
S7306

>  <Name> (135)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (135)
BML-275,Compound C

>  <Target> (135)
AMPK

>  <Form> (135)
Dihydrochloride

>  <CAS> (135)
1219168-18-9

>  <URL> (135)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (136)
2650

>  <Formula> (136)
C34H48Na2O7

>  <MolWeight> (136)
614.72026

>  <Cat> (136)
S4368

>  <Name> (136)
Carbenoxolone disodiuM

>  <Synonyms> (136)
N/A

>  <Target> (136)
Others

>  <Form> (136)
disodiuM

>  <CAS> (136)
7421-40-1

>  <URL> (136)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
STF-118804.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (137)
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>  <Formula> (137)
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>  <Synonyms> (137)
N/A

>  <Target> (137)
NAMPT

>  <Form> (137)
Free Base

>  <CAS> (137)
894187-61-2

>  <URL> (137)
http://www.selleckchem.com/products/stf-118804.html

$$$$
WZ4003.cdx
csChFnd80/10152113352D

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WZ4003

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N/A

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AMPK

>  <Form> (138)
Free Base

>  <CAS> (138)
1214265-58-3

>  <URL> (138)
http://www.selleckchem.com/products/wz4003.html

$$$$
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csChFnd80/10152113352D

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2738

>  <Formula> (139)
C18H12Cl2N4O4S

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S7369

>  <Name> (139)
4EGI-1

>  <Synonyms> (139)
N/A

>  <Target> (139)
Others

>  <Form> (139)
Free Base

>  <CAS> (139)
315706-13-9

>  <URL> (139)
http://www.selleckchem.com/products/4egi-1.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/10152113352D

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Triapine

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3-AP

>  <Target> (140)
DNA/RNA Synthesis

>  <Form> (140)
Free Base

>  <CAS> (140)
236392-56-6

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

$$$$
LM-3037 AGI-6780.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (141)
2765

>  <Formula> (141)
C21H18F3N3O3S2

>  <MolWeight> (141)
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>  <Cat> (141)
S7241

>  <Name> (141)
AGI-6780

>  <Synonyms> (141)
N/A

>  <Target> (141)
Dehydrogenase

>  <Form> (141)
Free Base 

>  <CAS> (141)
1432660-47-3

>  <URL> (141)
http://www.selleckchem.com/products/agi-6780.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/10152113352D

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DMOG

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Dimethyloxalylglycine

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Hydroxylase

>  <Form> (142)
Free Base

>  <CAS> (142)
89464-63-1

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

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PFK15

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PFK-015

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Others

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Free Base

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4382-63-2

>  <URL> (143)
http://www.selleckchem.com/products/pfk15.html

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HIF

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Free Base

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1227158-85-1

>  <URL> (144)
http://www.selleckchem.com/products/bay-87-2243.html

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Zotarolimus (ABT-578)

>  <Synonyms> (145)
N/A

>  <Target> (145)
mTOR

>  <Form> (145)
Free Base

>  <CAS> (145)
221877-54-9

>  <URL> (145)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
INCB024360.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (146)
2870

>  <Formula> (146)
C9H7ClFN5O2

>  <MolWeight> (146)
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S7587

>  <Name> (146)
INCB024360 analogue

>  <Synonyms> (146)
N/A

>  <Target> (146)
IDO

>  <Form> (146)
Free Base

>  <CAS> (146)
914471-09-3

>  <URL> (146)
http://www.selleckchem.com/products/incb024360.html

$$$$
PX-478 2HCl.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (147)
2930

>  <Formula> (147)
C13H20Cl4N2O3

>  <MolWeight> (147)
394.1215

>  <Cat> (147)
S7612

>  <Name> (147)
PX-478 2HCl

>  <Synonyms> (147)
N/A

>  <Target> (147)
HIF

>  <Form> (147)
Dihydrochlorid

>  <CAS> (147)
685898-44-6

>  <URL> (147)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
TH588.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (148)
2951

>  <Formula> (148)
C13H12Cl2N4

>  <MolWeight> (148)
295.16718

>  <Cat> (148)
S7632

>  <Name> (148)
TH588

>  <Synonyms> (148)
N/A

>  <Target> (148)
MTH1

>  <Form> (148)
Free Base

>  <CAS> (148)
1609960-31-7

>  <URL> (148)
http://www.selleckchem.com/products/th588.html

$$$$
Indoximod.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (149)
2966

>  <Formula> (149)
C12H14N2O2

>  <MolWeight> (149)
218.25176

>  <Cat> (149)
S7756

>  <Name> (149)
Indoximod (NLG-8189)

>  <Synonyms> (149)
1-Methyl-D-tryptophan

>  <Target> (149)
IDO

>  <Form> (149)
Free Base

>  <CAS> (149)
110117-83-4

>  <URL> (149)
http://www.selleckchem.com/products/indoximod-nlg-8189.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/10152113352D

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5/2H2O
M  END
>  <Mol_ID> (150)
2984

>  <Formula> (150)
C20H19N5Na2O6R

>  <MolWeight> (150)
471.3743

>  <Cat> (150)
S7785

>  <Name> (150)
Pemetrexed Disodium Hydrate

>  <Synonyms> (150)
LY-231514 Disodium Hydrate

>  <Target> (150)
DHFR

>  <Form> (150)
Disodium Hydrate

>  <CAS> (150)
357166-30-4

>  <URL> (150)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
S-crizotinib.cdx
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1303607-60-4

>  <URL> (152)
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csChFnd80/10152113352D

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M  END
>  <Mol_ID> (155)
3034

>  <Formula> (155)
C26H28N8O

>  <MolWeight> (155)
468.55352

>  <Cat> (155)
S7318

>  <Name> (155)
HTH-01-015

>  <Synonyms> (155)
N/A

>  <Target> (155)
AMPK

>  <Form> (155)
Free Base

>  <CAS> (155)
1613724-42-7

>  <URL> (155)
http://www.selleckchem.com/products/hth-01-015.html

$$$$
BPTES.cdx
csChFnd80/10152113352D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (156)
3039

>  <Formula> (156)
C24H24N6O2S3

>  <MolWeight> (156)
524.68136

>  <Cat> (156)
S7753

>  <Name> (156)
BPTES

>  <Synonyms> (156)
N/A

>  <Target> (156)
Glutaminase

>  <Form> (156)
Free Base

>  <CAS> (156)
314045-39-1

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

$$$$
Dorsomorphin.cdx
csChFnd80/10152113352D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (157)
3040

>  <Formula> (157)
C24H25N5O

>  <MolWeight> (157)
399.4882

>  <Cat> (157)
S7840

>  <Name> (157)
Dorsomorphin (Compound C)

>  <Synonyms> (157)
Compound C, BML-275

>  <Target> (157)
AMPK

>  <Form> (157)
Free Base

>  <CAS> (157)
866405-64-3

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

$$$$
KC7F2.cdx
csChFnd80/10152113352D

 30 31  0  0  0  0  0  0  0  0999 V2000
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 18 27  2  0  0  0  0
 18 28  2  0  0  0  0
 26 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
>  <Mol_ID> (158)
3045

>  <Formula> (158)
C16H16Cl4N2O4S4

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M  END
>  <Mol_ID> (167)
3097

>  <Formula> (167)
C32H46O8

>  <MolWeight> (167)
558.70284

>  <Cat> (167)
S8165

>  <Name> (167)
Cucurbitacin B

>  <Synonyms> (167)
N/A

>  <Target> (167)
Microtubule Associated

>  <Form> (167)
Free Base

>  <CAS> (167)
6199-67-3

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

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/10152113352D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 12  8  1  0  0  0  0
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 23  7  1  0  0  0  0
M  END
>  <Mol_ID> (168)
3100

>  <Formula> (168)
C13H14N8O2

>  <MolWeight> (168)
314.30266

>  <Cat> (168)
S8138

>  <Name> (168)
Molidustat(BAY 85-3934)

>  <Synonyms> (168)
N/A

>  <Target> (168)
HIF

>  <Form> (168)
Free Base

>  <CAS> (168)
1154028-82-6

>  <URL> (168)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/10152113352D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
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  8 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (169)
3109

>  <Formula> (169)
C19H27N3O6

>  <MolWeight> (169)
393.43418

>  <Cat> (169)
S8171

>  <Name> (169)
Daprodustat (GSK1278863)

>  <Synonyms> (169)
N/A

>  <Target> (169)
HIF

>  <Form> (169)
Free Base

>  <CAS> (169)
960539-70-2

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

$$$$
CC-223.cdx
csChFnd80/10152113352D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (170)
3111

>  <Formula> (170)
C21H27N5O3

>  <MolWeight> (170)
397.47078

>  <Cat> (170)
S7886

>  <Name> (170)
CC-223

>  <Synonyms> (170)
N/A

>  <Target> (170)
mTOR

>  <Form> (170)
Free Base

>  <CAS> (170)
1228013-30-6

>  <URL> (170)
http://www.selleckchem.com/products/cc-223.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/10152113352D

 13 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (171)
3114

>  <Formula> (171)
C5H13BClNO4S

>  <MolWeight> (171)
229.49002

>  <Cat> (171)
S7929

>  <Name> (171)
BEC Hydrochloride

>  <Synonyms> (171)
N/A

>  <Target> (171)
Others

>  <Form> (171)
hydrochloride salt

>  <CAS> (171)
222638-67-7

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

$$$$
AZD3965.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (175)
3130

>  <Formula> (175)
C20H13FO6

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WZB117

>  <Synonyms> (175)
N/A

>  <Target> (175)
GLUT1

>  <Form> (175)
Free Base

>  <CAS> (175)
1223397-11-2

>  <URL> (175)
http://www.selleckchem.com/products/wzb117.html

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/10152113352D

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>  <Mol_ID> (176)
3136

>  <Formula> (176)
C28H22ClF3N6O3

>  <MolWeight> (176)
582.9608896

>  <Cat> (176)
S8206

>  <Synonyms> (176)
N/A

>  <Target> (176)
Dehydrogenase

>  <Form> (176)
Free Base

>  <CAS> (176)
1448347-49-6

>  <URL> (176)
http://www.selleckchem.com/products/ag-120-Ivosidenib.html

$$$$
ETC-1002.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (177)
3152

>  <Formula> (177)
C19H36O5

>  <MolWeight> (177)
344.48614

>  <Cat> (177)
S7953

>  <Name> (177)
ETC-1002

>  <Synonyms> (177)
Bempedoic acid|ESP-55016

>  <Target> (177)
AMPK

>  <Form> (177)
Free Base

>  <CAS> (177)
738606-46-7

>  <URL> (177)
http://www.selleckchem.com/products/etc-1002.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (178)
3154

>  <Formula> (178)
C19H17F6N7O

>  <MolWeight> (178)
473.3749992

>  <Cat> (178)
S8205

>  <Name> (178)
AG-221 (Enasidenib)

>  <Synonyms> (178)
N/A

>  <Target> (178)
Dehydrogenase

>  <Form> (178)
Free Base

>  <CAS> (178)
1446502-11-9

>  <URL> (178)
http://www.selleckchem.com/products/ag-221-enasidenib.html

$$$$
FCCP.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (179)
3168

>  <Formula> (179)
C10H5F3N4O

>  <MolWeight> (179)
254.1681096

>  <Cat> (179)
S8276

>  <Name> (179)
FCCP

>  <Synonyms> (179)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (179)
ATPase

>  <Form> (179)
Free Base

>  <CAS> (179)
370-86-5

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

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/10152113352D

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M  END
>  <Mol_ID> (180)
3194

>  <Formula> (180)
C6H15ClF2N2O3

>  <MolWeight> (180)
236.6447064

>  <Cat> (180)
S4582

>  <Name> (180)
Eflornithine hydrochloride hydrate

>  <Synonyms> (180)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (180)
Decarboxylase

>  <Form> (180)
hydrochloride hydrate

>  <CAS> (180)
96020-91-6

>  <URL> (180)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
LY3023414.cdx
csChFnd80/10152113352D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (181)
3220

>  <Formula> (181)
C23H26N4O3

>  <MolWeight> (181)
406.47754

>  <Cat> (181)
S8322

>  <Name> (181)
LY3023414

>  <Synonyms> (181)
GTPL8918

>  <Target> (181)
Akt

>  <Form> (181)
Free Base

>  <CAS> (181)
1386874-06-1

>  <URL> (181)
http://www.selleckchem.com/products/ly3023414.html

$$$$
SR-12813.cdx
csChFnd80/10152113352D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (182)
3221

>  <Formula> (182)
C24H42O7P2

>  <MolWeight> (182)
504.533602

>  <Cat> (182)
S8302

>  <Name> (182)
SR-12813

>  <Synonyms> (182)
N/A

>  <Target> (182)
HMG-CoA Reductase

>  <Form> (182)
Free Base

>  <CAS> (182)
126411-39-0

>  <URL> (182)
http://www.selleckchem.com/products/sr-12813.html

$$$$
Fatostatin.cdx
csChFnd80/10152113352D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (183)
3222

>  <Formula> (183)
C18H19BrN2S

>  <MolWeight> (183)
375.32586

>  <Cat> (183)
S8284

>  <Name> (183)
Fatostatin

>  <Synonyms> (183)
Fatostatin A

>  <Target> (183)
Others

>  <Form> (183)
hydrobromide

>  <CAS> (183)
298197-04-3

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

$$$$
PRIMA-1.cdx
csChFnd80/10152113352D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (184)
3231

>  <Formula> (184)
C9H15NO3

>  <MolWeight> (184)
185.2203

>  <Cat> (184)
S7723

>  <Name> (184)
PRIMA-1

>  <Synonyms> (184)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (184)
p53

>  <Form> (184)
Free Base

>  <CAS> (184)
5608-24-2

>  <URL> (184)
http://www.selleckchem.com/products/prima-1.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/10152113352D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (185)
3241

>  <Formula> (185)
C8H12O4

>  <MolWeight> (185)
172.17848

>  <Cat> (185)
S4712

>  <Name> (185)
Diethylmaleate

>  <Target> (185)
Others

>  <Form> (185)
Free Base

>  <CAS> (185)
141-05-9

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

$$$$
Shikonin.cdx
csChFnd80/10152113352D

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3245

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C16H16O5

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288.29524

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Shikonin

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N/A

>  <Target> (186)
Others

>  <Form> (186)
Free Base

>  <CAS> (186)
517-89-5

>  <URL> (186)
http://www.selleckchem.com/products/shikonin.html

$$$$
GDC-0084.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (187)
3299

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C18H22N8O2

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GDC-0084

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N/A

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PI3K

>  <Form> (187)
Free Base

>  <CAS> (187)
1382979-44-3

>  <URL> (187)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/10152113352D

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>  <Mol_ID> (188)
3305

>  <Formula> (188)
C15H18ClNaO4

>  <MolWeight> (188)
320.74379

>  <Cat> (188)
S8244

>  <Name> (188)
Etomoxir (Na salt)

>  <Synonyms> (188)
N/A

>  <Target> (188)
Transferase

>  <Form> (188)
sodium salt

>  <CAS> (188)
828934-41-4

>  <URL> (188)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (189)
3306

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C16H16N8O

>  <MolWeight> (189)
336.35124

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CC-115

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N/A

>  <Target> (189)
DNA-PK

>  <Form> (189)
Free Base

>  <CAS> (189)
1228013-15-7

>  <URL> (189)
http://www.selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/10152113352D

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1316695-35-8

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p53

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5291-32-7

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CaMK

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Free Base

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52029-86-4

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http://www.selleckchem.com/products/sto-609.html

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1400W 2HCl

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N-(3-(Aminomethyl)benzyl)acetamidine

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dihydrochloride

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214358-33-5

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M  END
>  <Mol_ID> (196)
3376

>  <Formula> (196)
C24H21N5O4

>  <MolWeight> (196)
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>  <Name> (196)
MK-8617

>  <Synonyms> (196)
N/A

>  <Target> (196)
HIF

>  <Form> (196)
Free Base

>  <CAS> (196)
1187990-87-9
1187990-87-9
1187990-87-9

>  <URL> (196)
http://www.selleckchem.com/products/mk-8617.html

$$$$
10074-G5.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (197)
3382

>  <Formula> (197)
C18H12N4O3

>  <MolWeight> (197)
332.31288

>  <Cat> (197)
S8426

>  <Name> (197)
10074-G5

>  <Synonyms> (197)
N/A

>  <Target> (197)
c-Myc

>  <Form> (197)
Free Base

>  <CAS> (197)
413611-93-5

>  <URL> (197)
http://www.selleckchem.com/products/10074-g5.html

$$$$
BAY-876.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (198)
3395

>  <Formula> (198)
C24H16F4N6O2

>  <MolWeight> (198)
496.4164528

>  <Cat> (198)
S8452

>  <Name> (198)
BAY-876

>  <Synonyms> (198)
N/A

>  <Target> (198)
GLUT

>  <Form> (198)
Free Base

>  <CAS> (198)
1799753-84-6

>  <URL> (198)
http://www.selleckchem.com/products/bay-876.html

$$$$
3BDO.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (199)
3422

>  <Formula> (199)
C18H17NO5

>  <MolWeight> (199)
327.33128

>  <Cat> (199)
S8317

>  <Name> (199)
3BDO

>  <Synonyms> (199)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (199)
FKBP1A

>  <Form> (199)
free base

>  <CAS> (199)
890405-51-3

>  <URL> (199)
http://www.selleckchem.com/products/3bdo.html

$$$$
SF2523.cdx
csChFnd80/10152113352D

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>  <Mol_ID> (200)
3427

>  <Formula> (200)
C19H17NO5S

>  <MolWeight> (200)
371.40698

>  <Cat> (200)
S8589

>  <Name> (200)
SF2523

>  <Synonyms> (200)
N/A

>  <Target> (200)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (200)
free base

>  <CAS> (200)
1174428-47-7

>  <URL> (200)
http://www.selleckchem.com/products/sf2523.html

$$$$
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA).cdx
csChFnd80/10152113352D

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  9 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (201)
3441

>  <Formula> (201)
C10H7NO3

>  <MolWeight> (201)
189.16748

>  <Cat> (201)
S8612

>  <Name> (201)
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA)

>  <Synonyms> (201)
N/A

>  <Target> (201)
MCT

>  <Form> (201)
free base

>  <CAS> (201)
28166-41-8

>  <URL> (201)
http://www.selleckchem.com/products/alpha-cyano-4-hydroxycinnamic-acid-alpha-chca.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/10152113352D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (202)
3442

>  <Formula> (202)
C2HCl2NaO2

>  <MolWeight> (202)
150.92391

>  <Cat> (202)
S8615

>  <Name> (202)
Sodium dichloroacetate (DCA)

>  <Synonyms> (202)
bichloroacetic acid, BCA

>  <Target> (202)
PDK

>  <Form> (202)
sodium salt

>  <CAS> (202)
2156-56-1

>  <URL> (202)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
LW 6.cdx
csChFnd80/10152113352D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9683    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1672    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2666    4.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28  7  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (203)
3447

>  <Formula> (203)
C26H29NO5

>  <MolWeight> (203)
435.51216

>  <Cat> (203)
S8441

>  <Name> (203)
LW 6

>  <Synonyms> (203)
N/A

>  <Target> (203)
HIF-1¦Á

>  <Form> (203)
free base

>  <CAS> (203)
934593-90-5

>  <URL> (203)
http://www.selleckchem.com/products/lw-6.html

$$$$
AG-881.cdx
csChFnd80/10152113352D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 N   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
    2.4249    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 26  1  0  0  0  0
  9 10  1  1  0  0  0
  8 11  2  0  0  0  0
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 15  8  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 26 20  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (204)
3449

>  <Formula> (204)
C14H13ClF6N6

>  <MolWeight> (204)
414.7366392

>  <Cat> (204)
S8611

>  <Name> (204)
Vorasidenib (AG-881)

>  <Synonyms> (204)
N/A

>  <Target> (204)
IDH1,IDH2 

>  <Form> (204)
free base

>  <CAS> (204)
1644545-52-7

>  <URL> (204)
http://www.selleckchem.com/products/ag-881.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/10152113352D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (205)
3467

>  <Formula> (205)
C20H18N4O2S2

>  <MolWeight> (205)
410.51252

>  <Cat> (205)
S8588

>  <Name> (205)
ACSS2 inhibitor

>  <Synonyms> (205)
N/A

>  <Target> (205)
ACSS2

>  <Form> (205)
free base

>  <CAS> (205)
508186-14-9

>  <URL> (205)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/10152113352D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    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
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    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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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  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> (206)
3469

>  <Formula> (206)
C19H16ClNO3

>  <MolWeight> (206)
341.78824

>  <Cat> (206)
S8335

>  <Name> (206)
PF-06409577

>  <Synonyms> (206)
N/A

>  <Target> (206)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (206)
free base

>  <CAS> (206)
1467057-23-3

>  <URL> (206)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/10152113352D

 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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (207)
3472

>  <Formula> (207)
C18H19NO2S2

>  <MolWeight> (207)
345.47896

>  <Cat> (207)
S8616

>  <Name> (207)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (207)
N/A

>  <Target> (207)
PKM2

>  <Form> (207)
free base

>  <CAS> (207)
94164-88-2

>  <URL> (207)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/10152113352D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.4396    0.0000 I   0  3  0  0  0  0  0  0  0  0  0  0
    4.5634    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  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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  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (208)
3482

>  <Formula> (208)
C12H8ClI

>  <MolWeight> (208)
314.54939

>  <Cat> (208)
S8639

>  <Name> (208)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (208)
N/A

>  <Target> (208)
NADPH oxidase

>  <Form> (208)
chloride

>  <CAS> (208)
4673-26-1

>  <URL> (208)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
COTI-2.cdx
csChFnd80/10152113352D

 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
    6.0622    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   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
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    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
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  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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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
M  END
>  <Mol_ID> (209)
3490

>  <Formula> (209)
C19H22N6S

>  <MolWeight> (209)
366.48318

>  <Cat> (209)
S8580

>  <Name> (209)
COTI-2

>  <Synonyms> (209)
N/A

>  <Target> (209)
p53 mutants

>  <Form> (209)
free base

>  <CAS> (209)
1039455-84-9

>  <URL> (209)
http://www.selleckchem.com/products/coti-2.html

$$$$
PF-06840003.cdx
csChFnd80/10152113352D

 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
    1.2124    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    5.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9688    6.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    2.6555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5785    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  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
 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> (210)
3496

>  <Formula> (210)
C12H9FN2O2

>  <MolWeight> (210)
232.2104632

>  <Cat> (210)
S8657

>  <Name> (210)
PF-06840003

>  <Synonyms> (210)
EOS200271

>  <Target> (210)
IDO-1

>  <Form> (210)
free base

>  <CAS> (210)
198474-05-4

>  <URL> (210)
http://www.selleckchem.com/products/pf-06840003.html

$$$$
3PO.cdx
csChFnd80/10152113352D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
M  END
>  <Mol_ID> (211)
3502

>  <Formula> (211)
C13H10N2O

>  <MolWeight> (211)
210.2313

>  <Cat> (211)
S7639

>  <Name> (211)
3PO

>  <Synonyms> (211)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (211)
PFKFB3

>  <Form> (211)
free base

>  <CAS> (211)
18550-98-6

>  <URL> (211)
http://www.selleckchem.com/products/3po.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/10152113352D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.0798    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 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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 32 33  2  0  0  0  0
 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> (212)
3531

>  <Formula> (212)
C29H35N7O

>  <MolWeight> (212)
497.6345

>  <Cat> (212)
S8557

>  <Name> (212)
IDO inhibitor 1

>  <Synonyms> (212)
N/A

>  <Target> (212)
IDO

>  <Form> (212)
free base

>  <CAS> (212)
1668565-74-9

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

$$$$
S5200 Diaveridine.cdx
csChFnd80/10152113352D

 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
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (213)
3602

>  <Formula> (213)
C13H16N4O2

>  <MolWeight> (213)
260.29174

>  <Cat> (213)
S5200

>  <Name> (213)
Diaveridine

>  <Synonyms> (213)
AI3-23935, CCRIS-3784

>  <Target> (213)
DHFR

>  <Form> (213)
free base

>  <CAS> (213)
5355-16-8

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

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/10152113352D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    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  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (214)
3633

>  <Formula> (214)
C19H14ClNO4

>  <MolWeight> (214)
355.77176

>  <Cat> (214)
S5249

>  <Name> (214)
Coptisine chloride

>  <Synonyms> (214)
Q-100696, NSC-119754

>  <Target> (214)
Others

>  <Form> (214)
chloride 

>  <CAS> (214)
6020-18-4

>  <URL> (214)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
KPT-9274.cdx
csChFnd80/10152113352D

 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
    1.2124    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   22.9277    3.8249    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
   11.0277    9.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 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
 38 39  1  0  0  0  0
 23 40  2  0  0  0  0
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 41 42  2  0  0  0  0
 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> (215)
3651

>  <Formula> (215)
C35H29F3N4O3

>  <MolWeight> (215)
610.6249696

>  <Cat> (215)
S8444

>  <Name> (215)
KPT-9274

>  <Synonyms> (215)
N/A

>  <Target> (215)
NAMPT,PAK

>  <Form> (215)
free base

>  <CAS> (215)
1643913-93-2

>  <URL> (215)
http://selleckchem.com/products/kpt-9274.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/10152113352D

 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> (216)
3656

>  <Formula> (216)
C5H16N4O4S

>  <MolWeight> (216)
228.26994

>  <Cat> (216)
S4962

>  <Name> (216)
Agmatine sulfate

>  <Synonyms> (216)
N/A

>  <Target> (216)
NOS

>  <CAS> (216)
2482-00-0

>  <URL> (216)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/10152113352D

 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> (217)
3678

>  <Formula> (217)
C20H20N8Na2O5

>  <MolWeight> (217)
498.40294

>  <Cat> (217)
S5097

>  <Name> (217)
Methotrexate disodium

>  <Synonyms> (217)
N/A

>  <Target> (217)
DHFR,Dehydrogenase

>  <Form> (217)
disodium salt

>  <CAS> (217)
7413-34-5

>  <URL> (217)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/10152113352D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    6.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (218)
3706

>  <Formula> (218)
C6H8N2O8

>  <MolWeight> (218)
236.13632

>  <Cat> (218)
S5229

>  <Name> (218)
Isosorbide dinitrate

>  <Synonyms> (218)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (218)
Others

>  <Form> (218)
free base

>  <CAS> (218)
87-33-2

>  <URL> (218)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/10152113352D

 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> (219)
3714

>  <Formula> (219)
C10H16N5O8P

>  <MolWeight> (219)
365.236501

>  <Cat> (219)
S5284

>  <Name> (219)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (219)
5'-Adenylic acid, 5'-AMP

>  <Target> (219)
AMPK

>  <Form> (219)
hydrate 

>  <CAS> (219)
18422-05-4

>  <URL> (219)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5317 UK 5099.cdx
csChFnd80/10152113352D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0509    9.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    7.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    7.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   10.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    9.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    3.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    5.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    6.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    5.7070    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
  9 14  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 20  1  0  0  0  0
 15 20  2  0  0  0  0
  6 15  1  0  0  0  0
  3  8  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (220)
3738

>  <Formula> (220)
C18H12N2O2

>  <MolWeight> (220)
288.30008

>  <Cat> (220)
S5317

>  <Name> (220)
UK 5099

>  <Synonyms> (220)
N/A

>  <Target> (220)
Others

>  <CAS> (220)
56396-35-1

>  <URL> (220)
http://selleckchem.com/products/uk5099.html

$$$$
PK11007.cdx
csChFnd80/10152113352D

 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> (221)
3799

>  <Formula> (221)
C6H5ClN2O4S

>  <MolWeight> (221)
236.6329

>  <Cat> (221)
S8728

>  <Name> (221)
PK11007

>  <Synonyms> (221)
N/A

>  <Target> (221)
p53

>  <Form> (221)
free base

>  <CAS> (221)
38275-34-2

>  <URL> (221)
http://selleckchem.com/products/pk11007.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/10152113352D

  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> (222)
3869

>  <Formula> (222)
C3H3BrO3

>  <MolWeight> (222)
166.95812

>  <Cat> (222)
S5426

>  <Name> (222)
Bromopyruvic acid

>  <Synonyms> (222)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (222)
Others

>  <Form> (222)
free base

>  <CAS> (222)
1113-59-3

>  <URL> (222)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/10152113352D

  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> (223)
3932

>  <Formula> (223)
C3H7NO3

>  <MolWeight> (223)
105.09258

>  <Cat> (223)
S5545

>  <Name> (223)
DL-Serine

>  <Synonyms> (223)
N/A

>  <Target> (223)
PKM

>  <CAS> (223)
302-84-1

>  <URL> (223)
http://selleckchem.com/products/dl-serine.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/10152113352D

 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> (224)
3986

>  <Formula> (224)
C6H8N2O2S

>  <MolWeight> (224)
172.20492

>  <Cat> (224)
S4998

>  <Name> (224)
2-Aminobenzenesulfonamide

>  <Synonyms> (224)
Orthanilamide

>  <Target> (224)
DHPS

>  <CAS> (224)
3306-62-5

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

$$$$
BMS-986205.cdx
csChFnd80/10152113352D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    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
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  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
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 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 24  1  0  0  0  0
 27 29  1  0  0  0  0
 12 30  1  6  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (225)
4014

>  <Formula> (225)
C24H24ClFN2O

>  <MolWeight> (225)
410.9115632

>  <Cat> (225)
S8629

>  <Synonyms> (225)
N/A

>  <Target> (225)
IDO1

>  <Form> (225)
free base

>  <CAS> (225)
1923833-60-6

>  <URL> (225)
http://selleckchem.com/products/.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/10152113352D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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
    3.7563    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  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  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (226)
4032

>  <Formula> (226)
C7H5N3O2

>  <MolWeight> (226)
163.1335

>  <Cat> (226)
S5542

>  <Name> (226)
7-Nitroindazole

>  <Synonyms> (226)
N/A

>  <Target> (226)
neuronal?nitric oxide synthase

>  <Form> (226)
free base

>  <CAS> (226)
2942-42-9

>  <URL> (226)
http://selleckchem.com/products/.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/10152113352D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (227)
4087

>  <Formula> (227)
C8H8O3

>  <MolWeight> (227)
152.14732

>  <Cat> (227)
S9374

>  <Name> (227)
2',5'-Dihydroxyacetophenone

>  <CAS> (227)
490-78-8

$$$$
S9392 Praeruptorin B.cdx
csChFnd80/10152113352D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
    6.0622    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533    3.9569    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
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 22 23  1  0  0  0  0
 18 22  1  6  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19  5  1  6  0  0  0
 25 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (228)
4092

>  <Formula> (228)
C24H26O7

>  <MolWeight> (228)
426.45904

>  <Cat> (228)
S9392

>  <Name> (228)
Praeruptorin B

>  <CAS> (228)
81740-07-0

$$$$
S9404 Pristimerin.cdx
csChFnd80/10152113352D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.3258    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3258    5.6209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1048    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    6.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048    6.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    7.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    4.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    5.6209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5100    7.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9254    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0210    4.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5904   10.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    4.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
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 10 16  1  0  0  0  0
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 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
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 25 30  2  0  0  0  0
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 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
  9 34  1  1  0  0  0
 12 35  1  1  0  0  0
M  END
>  <Mol_ID> (229)
4102

>  <Formula> (229)
C30H40O4

>  <MolWeight> (229)
464.6362

>  <Cat> (229)
S9404

>  <Name> (229)
Pristimerin

>  <Form> (229)
free base

>  <CAS> (229)
1258-84-0

$$$$

csChFnd80/10152113352D

 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
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   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  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
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (230)
4194

>  <Formula> (230)
C11H16ClN5

>  <MolWeight> (230)
253.73124

>  <Cat> (230)
S5927

>  <Name> (230)
Proguanil

>  <Synonyms> (230)
chlorguanide, chloroguanide

>  <Target> (230)
Anti-infection

>  <Form> (230)
Free Base

>  <CAS> (230)
500-92-5

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

$$$$

csChFnd80/10152113352D

 17 16  0  0  0  0  0  0  0  0999 V2000
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   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
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   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
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   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
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  6 12  1  0  0  0  0
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M  END
>  <Mol_ID> (231)
4196

>  <Formula> (231)
C13H22O4

>  <MolWeight> (231)
242.31138

>  <Cat> (231)
S5929

>  <Name> (231)
4-Octyl Itaconate

>  <Synonyms> (231)
N/A

>  <Target> (231)
Nrf2

>  <Form> (231)
Free Base

>  <CAS> (231)
3133-16-2

>  <URL> (231)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/10152113352D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 13  1  0  0  0  0
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 20 16  1  0  0  0  0
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 17 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (232)
4204

>  <Formula> (232)
C17H16N4O2S2

>  <MolWeight> (232)
372.46454

>  <Cat> (232)
S7302

>  <Name> (232)
TEPP-46 (ML265, CID-44246499, NCGC00186528)

>  <Synonyms> (232)
N/A

>  <Target> (232)
PKM

>  <Form> (232)
Free Base

>  <CAS> (232)
1221186-53-3

>  <URL> (232)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/10152113352D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1093    4.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 16 25  1  1  0  0  0
  7 26  3  0  0  0  0
M  END
>  <Mol_ID> (233)
4207

>  <Formula> (233)
C17H12F3NO4S

>  <MolWeight> (233)
383.3416896

>  <Cat> (233)
S8352

>  <Name> (233)
PT2385

>  <Synonyms> (233)
N/A

>  <Target> (233)
HIF

>  <Form> (233)
Free Base

>  <CAS> (233)
1672665-49-4

>  <URL> (233)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/10152113352D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (234)
4215

>  <Formula> (234)
C24H18ClN3O3

>  <MolWeight> (234)
431.87102

>  <Cat> (234)
S8654

>  <Name> (234)
ex229 (compound 991)

>  <Synonyms> (234)
N/A

>  <Target> (234)
AMPK

>  <Form> (234)
Free Base

>  <CAS> (234)
1219739-36-2

>  <URL> (234)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/10152113352D

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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (235)
4224

>  <Formula> (235)
C25H25F3N6O4S

>  <MolWeight> (235)
562.5640096

>  <Cat> (235)
S8731

>  <Name> (235)
IACS-010759 (IACS-10759)

>  <Synonyms> (235)
N/A

>  <Target> (235)
Others

>  <Form> (235)
Free Base

>  <CAS> (235)
1570496-34-2

>  <URL> (235)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

csChFnd80/10152113352D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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 19  7  1  0  0  0  0
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M  END
>  <Mol_ID> (236)
4225

>  <Formula> (236)
C17H20F3N7O2

>  <MolWeight> (236)
411.3816096

>  <Cat> (236)
S8738

>  <Name> (236)
Bimiralisib (PQR309)

>  <Synonyms> (236)
N/A

>  <Target> (236)
PI3K

>  <Form> (236)
Free Base

>  <CAS> (236)
1225037-39-7

>  <URL> (236)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/10152113352D

 27 31  0  0  0  0  0  0  0  0999 V2000
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 26  8  1  0  0  0  0
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M  END
>  <Mol_ID> (237)
4240

>  <Formula> (237)
C23H32N2O2

>  <MolWeight> (237)
368.51238

>  <Cat> (237)
S8771

>  <Name> (237)
IDF-11774

>  <Synonyms> (237)
N/A

>  <Target> (237)
HIF

>  <Form> (237)
Free Base

>  <CAS> (237)
1429054-28-3

>  <URL> (237)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9137 Erianin.cdx
csChFnd80/10152113352D

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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  1  0  0  0  0
  6  3  2  0  0  0  0
 14  3  1  0  0  0  0
  4  9  1  0  0  0  0
  7  4  2  0  0  0  0
 15  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 19  7  1  0  0  0  0
  7 10  1  0  0  0  0
 16  8  1  0  0  0  0
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 10 17  2  0  0  0  0
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 20 12  1  0  0  0  0
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 22 14  1  0  0  0  0
 18 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (238)
4338

>  <Formula> (238)
C18H22O5

>  <MolWeight> (238)
318.36428

>  <Cat> (238)
S9137

>  <Name> (238)
Erianin

>  <Form> (238)
free base

>  <CAS> (238)
95041-90-0

$$$$
S5577 6-Biopterin.cdx
csChFnd80/10152113352D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   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
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2744    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4868    0.7000    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
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
  8  4  1  0  0  0  0
M  END
>  <Mol_ID> (239)
4528

>  <Formula> (239)
C9H11N5O3

>  <MolWeight> (239)
237.21534

>  <Cat> (239)
S5577

>  <Name> (239)
6-Biopterin

>  <Target> (239)
"NO Synthase
Endogenous Metabolite"

>  <Form> (239)
free base

>  <CAS> (239)
22150-76-1
22150-76-1

>  <URL> (239)
http://selleckchem.com/products/.html

$$$$

csChFnd80/10152113352D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    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  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  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (240)
4698

>  <Formula> (240)
C12H12ClN

>  <MolWeight> (240)
205.68338

>  <Cat> (240)
S5604

>  <Name> (240)
Diphenylamine Hydrochloride

>  <Synonyms> (240)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (240)
Others

>  <Form> (240)
Hydrochloride

>  <CAS> (240)
537-67-7

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

$$$$

csChFnd80/10152113352D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0499    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.1042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8448    2.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6397    4.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4748    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3392    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4797    2.0958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
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   12.1194    3.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (241)
4727

>  <Formula> (241)
C23H36O7

>  <MolWeight> (241)
424.52774

>  <Cat> (241)
S5713

>  <Name> (241)
Pravastatin

>  <Synonyms> (241)
N/A

>  <Target> (241)
HMG-CoA Reductase

>  <Form> (241)
Free Base

>  <CAS> (241)
81093-37-0

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

$$$$

csChFnd80/10152113352D

 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
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    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    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
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   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  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
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  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
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 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> (242)
4728

>  <Formula> (242)
C33H35FN2O5

>  <MolWeight> (242)
558.6398032

>  <Cat> (242)
S5715

>  <Name> (242)
atorvastatin

>  <Synonyms> (242)
N/A

>  <Target> (242)
HMG-CoA Reductase

>  <Form> (242)
Free Base

>  <CAS> (242)
110862-48-1

>  <URL> (242)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/10152113352D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    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  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (243)
4743

>  <Formula> (243)
C26H52N6O11S

>  <MolWeight> (243)
656.78968

>  <Cat> (243)
S5742

>  <Name> (243)
Deferoxamine mesylate

>  <Synonyms> (243)
desferrioxamine B

>  <Target> (243)
Others

>  <Form> (243)
mesylate

>  <CAS> (243)
138-14-7

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

$$$$

csChFnd80/10152113352D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2522    6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    5.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    7.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8326    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4720    4.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4710    8.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    3.4652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8326    7.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9067    5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1246    7.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2920    5.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4688    7.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6944    8.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 11  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (244)
4748

>  <Formula> (244)
C21H24O9

>  <MolWeight> (244)
420.40986

>  <Cat> (244)
S5748

>  <Name> (244)
4¡ä-Deoxyphlorizin

>  <Synonyms> (244)
N/A

>  <Target> (244)
Others

>  <Form> (244)
Free Base

>  <CAS> (244)
4319-68-0

>  <URL> (244)
http://www.selleckchem.com/products/4-deoxyphlorizin.html

$$$$

csChFnd80/10152113352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  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
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (245)
4770

>  <Formula> (245)
C6H11NOS2

>  <MolWeight> (245)
177.28764

>  <Cat> (245)
S5771

>  <Name> (245)
sulforaphane

>  <Synonyms> (245)
N/A

>  <Target> (245)
Nrf2

>  <Form> (245)
Free Base

>  <CAS> (245)
4478-93-7

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

$$$$

csChFnd80/10152113352D

 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
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   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> (246)
4783

>  <Formula> (246)
C16H17BrN2S

>  <MolWeight> (246)
349.28858

>  <Cat> (246)
S5791

>  <Name> (246)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (246)
N/A

>  <Target> (246)
p53

>  <Form> (246)
hydrobromide 

>  <CAS> (246)
511296-88-1

>  <URL> (246)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/10152113352D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (247)
4792

>  <Formula> (247)
C5H10N2O2S

>  <MolWeight> (247)
162.2101

>  <Cat> (247)
S5804

>  <Name> (247)
N-Acetylcysteine amide

>  <Synonyms> (247)
N/A

>  <Target> (247)
Immunology & Inflamm

>  <Form> (247)
Free Base

>  <CAS> (247)
38520-57-9

>  <URL> (247)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/10152113352D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (248)
4798

>  <Formula> (248)
C5H10ClN3S

>  <MolWeight> (248)
179.671

>  <Cat> (248)
S5811

>  <Name> (248)
Kevetrin hydrochloride

>  <Synonyms> (248)
Thioureidobutyronitrile HCl

>  <Target> (248)
p53

>  <Form> (248)
hydrochloride

>  <CAS> (248)
66592-89-0

>  <URL> (248)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/10152113352D

 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
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M  END
>  <Mol_ID> (249)
4800

>  <Formula> (249)
C12H17N3O3S

>  <MolWeight> (249)
283.34668

>  <Cat> (249)
S5814

>  <Name> (249)
cariporide

>  <Synonyms> (249)
N/A

>  <Target> (249)
Sodium Channel

>  <Form> (249)
Free Base

>  <CAS> (249)
159138-80-4

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

$$$$

csChFnd80/10152113352D

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M  END
>  <Mol_ID> (250)
4824

>  <Formula> (250)
C29H25N3O4S

>  <MolWeight> (250)
511.5915

>  <Cat> (250)
S8790

>  <Name> (250)
ML385

>  <Synonyms> (250)
N/A

>  <Target> (250)
Nrf2

>  <Form> (250)
Free Base

>  <CAS> (250)
846557-71-9

>  <URL> (250)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/10152113352D

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M  END
>  <Mol_ID> (251)
4826

>  <Formula> (251)
C27H19ClN2O3

>  <MolWeight> (251)
454.90436

>  <Cat> (251)
S8803

>  <Name> (251)
MK-3903

>  <Synonyms> (251)
N/A

>  <Target> (251)
AMPK

>  <Form> (251)
Free Base

>  <CAS> (251)
1219737-12-8

>  <URL> (251)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/10152113352D

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>  <Mol_ID> (252)
4868

>  <Formula> (252)
C30H48O6

>  <MolWeight> (252)
504.69852

>  <Cat> (252)
S9502

>  <Name> (252)
Madecassic acid

>  <Synonyms> (252)
Brahmic acid

>  <Target> (252)
Immunology & Inflamm

>  <Form> (252)
Free Base

>  <CAS> (252)
2438-80-4

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

$$$$

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   10.7196    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
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  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
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  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
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 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
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 13  5  1  0  0  0  0
  5 33  1  6  0  0  0
 10  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
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 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  1  0  0  0
 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
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 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
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 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (253)
4876

>  <Formula> (253)
C30H48O5

>  <MolWeight> (253)
488.69912

>  <Cat> (253)
S9514

>  <Name> (253)
Rotundic acid

>  <Synonyms> (253)
Rutundic acid

>  <Target> (253)
Others

>  <Form> (253)
Free Base

>  <CAS> (253)
20137-37-5

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

$$$$

csChFnd80/10152113352D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (254)
4931

>  <Formula> (254)
C10H10O2

>  <MolWeight> (254)
162.1852

>  <Cat> (254)
S6221

>  <Name> (254)
Methyl cinnamate

>  <Synonyms> (254)
N/A

>  <Target> (254)
Others

>  <Form> (254)
free base

>  <CAS> (254)
103-26-4

>  <URL> (254)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/10152113352D

 59 65  0  0  0  0  0  0  0  0999 V2000
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 31 56  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 32  1  0  0  0  0
M  END
>  <Mol_ID> (255)
5127

>  <Formula> (255)
C42H45ClN8O7S

>  <MolWeight> (255)
841.3741

>  <Cat> (255)
S8762

>  <Name> (255)
dBET6

>  <Synonyms> (255)
N/A

>  <Target> (255)
Epigenetic Reader Do

>  <Form> (255)
free base

>  <CAS> (255)
1950634-92-0

>  <URL> (255)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/10152113352D

 37 41  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (256)
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>  <MolWeight> (256)
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>  <Cat> (256)
S8778

>  <Name> (256)
UPGL00004

>  <Synonyms> (256)
N/A

>  <Target> (256)
Glutaminase

>  <Form> (256)
free base

>  <CAS> (256)
1890169-95-5

>  <URL> (256)
http://www.selleck.cn/products/upgl00004.html

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csChFnd80/10152113352D

 24 26  0  0  0  0  0  0  0  0999 V2000
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5132

>  <Formula> (257)
C18H11F3N2O

>  <MolWeight> (257)
328.2879496

>  <Cat> (257)
S8807

>  <Name> (257)
PFK158

>  <Synonyms> (257)
N/A

>  <Target> (257)
Autophagy

>  <Form> (257)
free base

>  <CAS> (257)
1462249-75-7

>  <URL> (257)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/10152113352D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (258)
5189

>  <Formula> (258)
C20H22F9N3O2

>  <MolWeight> (258)
507.3932088

>  <Cat> (258)
S8823

>  <Name> (258)
ABX-1431

>  <Synonyms> (258)
N/A

>  <Target> (258)
Lipase

>  <Form> (258)
Free Base

>  <CAS> (258)
1446817-84-0

>  <URL> (258)
http://www.selleck.cn/products/abx-1431.html

$$$$

csChFnd80/10152113352D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (259)
5203

>  <Formula> (259)
C24H29N3O2

>  <MolWeight> (259)
391.50596

>  <Cat> (259)
S2799

>  <Name> (259)
Daporinad (FK866, APO866)

>  <Synonyms> (259)
N/A

>  <Target> (259)
Transferase

>  <Form> (259)
Free Base

>  <CAS> (259)
658084-64-1

>  <URL> (259)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/10152113352D

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>  <Mol_ID> (260)
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>  <Formula> (260)
C6H13NO5

>  <MolWeight> (260)
179.17112

>  <Cat> (260)
S6400

>  <Name> (260)
Glucosamine

>  <Synonyms> (260)
2-amino-2-deoxy-D-glucose

>  <Target> (260)
Others

>  <Form> (260)
Free Base

>  <CAS> (260)
3416-24-8

>  <URL> (260)
http://www.selleck.cn/products/glucosamine.html

$$$$

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GK921

>  <Synonyms> (261)
N/A

>  <Target> (261)
Glutaminase

>  <Form> (261)
Free Base

>  <CAS> (261)
1025015-40-0

>  <URL> (261)
http://www.selleck.cn/products/gk921.html

$$$$

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5314

>  <Formula> (262)
C20H14ClNO5S

>  <MolWeight> (262)
415.84686

>  <Cat> (262)
S8747

>  <Name> (262)
BAY-8002

>  <Synonyms> (262)
N/A

>  <Target> (262)
Others

>  <Form> (262)
Free Base

>  <CAS> (262)
724440-27-1

>  <URL> (262)
http://www.selleck.cn/products/bay-8002.html

$$$$

csChFnd80/10152113352D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (263)
6595

>  <Formula> (263)
C16H15N3O2

>  <MolWeight> (263)
281.3092

>  <Cat> (263)
S6506

>  <Name> (263)
Compound 401

>  <Synonyms> (263)
N/A

>  <Target> (263)
DNA-PK

>  <Form> (263)
free base

>  <CAS> (263)
168425-64-7

>  <URL> (263)
http://www.selleck.cn/products/compound-401.html

$$$$

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>  <Mol_ID> (264)
6603

>  <Formula> (264)
C21H28N8O3S2

>  <MolWeight> (264)
504.62882

>  <Cat> (264)
S6516

>  <Name> (264)
GNE-477

>  <Synonyms> (264)
N/A

>  <Target> (264)
PI3K

>  <Form> (264)
free base

>  <CAS> (264)
1032754-81-6

>  <URL> (264)
http://www.selleck.cn/products/gne-477.html

$$$$

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>  <Mol_ID> (265)
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>  <Formula> (265)
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>  <MolWeight> (265)
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>  <Cat> (265)
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>  <Name> (265)
URB602

>  <Synonyms> (265)
N/A

>  <Target> (265)
Lipase

>  <Form> (265)
free base

>  <CAS> (265)
565460-15-3

>  <URL> (265)
http://www.selleck.cn/products/urb602.html

$$$$

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S8818

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V-9302

>  <Synonyms> (266)
N/A

>  <Target> (266)
Amino acid transport

>  <Form> (266)
free base

>  <CAS> (266)
1855871-76-9

>  <URL> (266)
http://www.selleck.cn/products/v-9302.html

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csChFnd80/10152113352D

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>  <Target> (267)
HIF

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Free Base

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1000025-07-9

>  <URL> (267)
http://www.selleck.cn/products/vadadustat.html

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 30 33  0  0  0  0  0  0  0  0999 V2000
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6718

>  <Formula> (268)
C21H15F2N3O3S

>  <MolWeight> (268)
427.4239064

>  <Cat> (268)
S6629

>  <Name> (268)
GNE-617

>  <Synonyms> (268)
N/A

>  <Target> (268)
NAMPT

>  <Form> (268)
Free Base

>  <CAS> (268)
1362154-70-8

>  <URL> (268)
http://www.selleck.cn/products/gne-617.html

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csChFnd80/10152113352D

 18 19  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (269)
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>  <MolWeight> (269)
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>  <Cat> (269)
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>  <Name> (269)
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>  <Synonyms> (269)
N/A

>  <Target> (269)
IDO/TDO

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>  <CAS> (269)
914638-30-5

>  <URL> (269)
http://www.selleck.cn/products/ido-in-1.html

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 23 25  0  0  0  0  0  0  0  0999 V2000
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 17 36  1  6  0  0  0
  7 37  1  1  0  0  0
  8 38  1  1  0  0  0
  9 39  1  1  0  0  0
M  END
>  <Mol_ID> (274)
6814

>  <Formula> (274)
C31H41NO4

>  <MolWeight> (274)
491.66154

>  <Cat> (274)
S6647

>  <Name> (274)
Bardoxolone

>  <Synonyms> (274)
CDDO,RTA 401

>  <Target> (274)
Nrf2

>  <Form> (274)
Free Base

>  <CAS> (274)
218600-44-3

>  <URL> (274)
http://www.selleck.cn/products/bardoxolone.html

$$$$

csChFnd80/10152113352D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (275)
6828

>  <Formula> (275)
C22H20FN3O4

>  <MolWeight> (275)
409.4103032

>  <Cat> (275)
S6666

>  <Name> (275)
FT113

>  <Synonyms> (275)
N/A

>  <Target> (275)
Fatty Acid Synthase

>  <Form> (275)
Free Base

>  <CAS> (275)
1630808-89-7

>  <URL> (275)
http://www.selleck.cn/products/ft113.html

$$$$

csChFnd80/10152113352D

 20 19  0  0  0  0  0  0  0  0999 V2000
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   12.1288    5.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (276)
6831

>  <Formula> (276)
C11H14ClN3O5

>  <MolWeight> (276)
303.69896

>  <Cat> (276)
S6670

>  <Name> (276)
GPNA

>  <Synonyms> (276)
N/A

>  <Target> (276)
Amino acid transporter

>  <Form> (276)
Free Base

>  <CAS> (276)
67953-08-6

>  <URL> (276)
http://www.selleck.cn/products/gpna.html

$$$$

csChFnd80/10152113352D

 23 23  0  0  0  0  0  0  0  0999 V2000
   18.1865    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3640    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 12  1  0  0  0  0
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M  END
>  <Mol_ID> (277)
6840

>  <Formula> (277)
C19H32O4

>  <MolWeight> (277)
324.45498

>  <Cat> (277)
S6690

>  <Name> (277)
TOFA(RMI14514; MDL14514)

>  <Synonyms> (277)
RMI14514,MDL14514

>  <Target> (277)
Acetyl-CoA carboxylase

>  <Form> (277)
Free Base

>  <CAS> (277)
54857-86-2

>  <URL> (277)
http://www.selleck.cn/products/tofa-rmi14514.html

$$$$

csChFnd80/10152113352D

 40 44  0  0  0  0  0  0  0  0999 V2000
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   10.4729   10.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (278)
6845

>  <Formula> (278)
C28H31N3O8S

>  <MolWeight> (278)
569.62604

>  <Cat> (278)
S8893

>  <Name> (278)
ND-630

>  <Synonyms> (278)
NDI-010976,ND-630

>  <Target> (278)
Acetyl-CoA carboxylase

>  <Form> (278)
Free Base

>  <CAS> (278)
1434635-54-7

>  <URL> (278)
http://www.selleck.cn/products/nd-630.html

$$$$

csChFnd80/10152113352D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (279)
6850

>  <Formula> (279)
C18H15ClN4O2

>  <MolWeight> (279)
354.7903

>  <Cat> (279)
S8949

>  <Name> (279)
Olutasidenib (FT-2102)

>  <Synonyms> (279)
N/A

>  <Target> (279)
Dehydrogenase

>  <Form> (279)
Free Base

>  <CAS> (279)
1887014-12-1

>  <URL> (279)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

csChFnd80/10152113352D

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 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
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 42 27  1  1  0  0  0
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M  END
>  <Mol_ID> (280)
6852

>  <Formula> (280)
C33H40O18

>  <MolWeight> (280)
724.6599

>  <Cat> (280)
S9096

>  <Name> (280)
ligustroflavone

>  <Synonyms> (280)
Nuezhenoside

>  <Target> (280)
AMPK

>  <Form> (280)
Free Base

>  <CAS> (280)
260413-62-5

>  <URL> (280)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

csChFnd80/10152113352D

 60 66  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (281)
6853

>  <Formula> (281)
C42H66O14

>  <MolWeight> (281)
794.96504

>  <Cat> (281)
S9116

>  <Name> (281)
Chikusetsusaponin Iva

>  <Synonyms> (281)
Calenduloside F

>  <Target> (281)
Immunology & Inflammation related

>  <Form> (281)
Free Base

>  <CAS> (281)
51415-02-2

>  <URL> (281)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

csChFnd80/10152113352D

 42 46  0  0  0  0  0  0  0  0999 V2000
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  2 22  1  6  0  0  0
  3  2  1  0  0  0  0
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  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9 24  1  6  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12 14  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 16 19  1  0  0  0  0
 17  5  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 23  1  0  0  0  0
 21  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  2  0  0  0  0
 24 26  1  0  0  0  0
 18 25  1  6  0  0  0
 14 26  1  6  0  0  0
 27  5  2  0  0  0  0
  3 28  1  1  0  0  0
  4 29  1  1  0  0  0
  7 30  1  6  0  0  0
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 32 25  1  0  0  0  0
 33 25  2  0  0  0  0
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 35 15  1  0  0  0  0
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 21 20  2  0  0  0  0
 17 18  1  0  0  0  0
 37 38  1  0  0  0  0
 12  7  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
>  <Mol_ID> (282)
6859

>  <Formula> (282)
C28H34O14

>  <MolWeight> (282)
594.56116

>  <Cat> (282)
S9235

>  <Name> (282)
Didymin

>  <Synonyms> (282)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (282)
p53

>  <Form> (282)
Free Base

>  <CAS> (282)
14259-47-3

>  <URL> (282)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/10152113352D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.2538    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  2  0  0  0  0
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 21 22  1  0  0  0  0
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 21 24  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (283)
6883

>  <Formula> (283)
C15H16N6O3

>  <MolWeight> (283)
328.32594

>  <Cat> (283)
S6684

>  <Name> (283)
IOX4

>  <Synonyms> (283)
N/A

>  <Target> (283)
HIF

>  <Form> (283)
Free Base

>  <CAS> (283)
1154097-71-8

>  <URL> (283)
http://www.selleck.cn/products/iox4.html

$$$$

csChFnd80/10152113352D

 21 24  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (284)
6887

>  <Formula> (284)
C12H15N3O6

>  <MolWeight> (284)
297.264

>  <Cat> (284)
S2427

>  <Name> (284)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (284)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (284)
p53

>  <Form> (284)
Free Base

>  <CAS> (284)
2451-62-9

>  <URL> (284)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/10152113352D

 24 27  0  0  0  0  0  0  0  0999 V2000
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   12.4874    3.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (285)
6899

>  <Formula> (285)
C17H15N7

>  <MolWeight> (285)
317.3479

>  <Cat> (285)
S8943

>  <Name> (285)
VLX600

>  <Synonyms> (285)
N/A

>  <Target> (285)
OXPHOS

>  <Form> (285)
Free Base

>  <CAS> (285)
327031-55-0

>  <URL> (285)
http://www.selleckchem.com/products/vlx600.html

$$$$

csChFnd80/10152113352D

 65 70  0  0  0  0  0  0  0  0999 V2000
    2.1000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   12.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (290)
6962

>  <Formula> (290)
C27H32F3IN2O2

>  <MolWeight> (290)
600.4548596

>  <Cat> (290)
S0096

>  <Name> (290)
S-Gboxin

>  <Synonyms> (290)
N/A

>  <Target> (290)
OXPHOS

>  <Form> (290)
Free Base

>  <CAS> (290)
2101317-21-7

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

$$$$

csChFnd80/10152113352D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (291)
6964

>  <Formula> (291)
C19H18N4O4

>  <MolWeight> (291)
366.37062

>  <Cat> (291)
S0103

>  <Name> (291)
ML327

>  <Synonyms> (291)
N/A

>  <Target> (291)
c-Myc

>  <Form> (291)
Free Base

>  <CAS> (291)
1883510-31-3

>  <URL> (291)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/10152113352D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (292)
6965

>  <Formula> (292)
C25H27N3O6S

>  <MolWeight> (292)
497.56338

>  <Cat> (292)
S0108

>  <Name> (292)
AZ-33

>  <Synonyms> (292)
Az-33, LDHA Inhibitor 33

>  <Target> (292)
LDH

>  <Form> (292)
Free Base

>  <CAS> (292)
1370290-34-8

>  <URL> (292)
http://www.selleckchem.com/products/az-33.html

$$$$

csChFnd80/10152113352D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (293)
7030

>  <Formula> (293)
C21H25F2N7O2

>  <MolWeight> (293)
445.4657064

>  <Cat> (293)
S8784

>  <Name> (293)
PQR620

>  <Synonyms> (293)
N/A

>  <Target> (293)
mTOR

>  <Form> (293)
Free Base

>  <CAS> (293)
1927857-56-4

>  <URL> (293)
http://www.selleckchem.com/products/pqr620.html

$$$$

csChFnd80/10152113352D

 32 32  0  0  0  0  0  0  0  0999 V2000
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  1 16  1  0  0  0  0
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 12  8  1  1  0  0  0
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 11 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 21 28  1  0  0  0  0
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 11 30  1  0  0  0  0
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M  END
>  <Mol_ID> (294)
7036

>  <Formula> (294)
C22H29N3O7

>  <MolWeight> (294)
447.48156

>  <Cat> (294)
S8892

>  <Name> (294)
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>  <Synonyms> (294)
N/A

>  <Target> (294)
Others

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Free Base

>  <CAS> (294)
2079938-92-2

>  <URL> (294)
http://www.selleckchem.com/products/jhu395.html

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csChFnd80/10152113352D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 21 25  1  0  0  0  0
 16 26  2  0  0  0  0
 16 27  2  0  0  0  0
M  END
>  <Mol_ID> (295)
7069

>  <Formula> (295)
C19H15Cl2NO4S

>  <MolWeight> (295)
424.2977

>  <Cat> (295)
S0277

>  <Name> (295)
BMS303141

>  <Target> (295)
ATP-citrate lyase

>  <Form> (295)
free base

>  <CAS> (295)
943962-47-8

>  <URL> (295)
http://www.selleckchem.com/products/bms303141.html

$$$$

csChFnd80/10152113352D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (296)
7094

>  <Formula> (296)
C21H24N2O2

>  <MolWeight> (296)
336.42746

>  <Cat> (296)
S0507

>  <Name> (296)
CBL0137

>  <Target> (296)
NF-¦ÊB

>  <Form> (296)
free base

>  <CAS> (296)
1197996-80-7

>  <URL> (296)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/10152113352D

 41 45  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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 29 37  1  0  0  0  0
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M  END
>  <Mol_ID> (297)
7099

>  <Formula> (297)
C29H23ClF3N5O3

>  <MolWeight> (297)
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>  <Cat> (297)
S0718

>  <Name> (297)
AG-120 (racemic)

>  <Target> (297)
Dehydrogenase

>  <Form> (297)
free base

>  <CAS> (297)
1448346-63-1

>  <URL> (297)
http://www.selleckchem.com/products/ag-120--racemic-.html

$$$$

csChFnd80/10152113352D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  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
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  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  2  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (298)
7113

>  <Formula> (298)
C21H22O7

>  <MolWeight> (298)
386.39518

>  <Cat> (298)
S0924

>  <Name> (298)
Pteryxin

>  <Target> (298)
Others

>  <Form> (298)
free base

>  <CAS> (298)
13161-75-6

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

$$$$

csChFnd80/10152113352D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 17  1  0  0  0  0
 20 23  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (299)
7119

>  <Formula> (299)
C18H21N3OS

>  <MolWeight> (299)
327.44384

>  <Cat> (299)
S2176

>  <Name> (299)
Tenovin-3

>  <Target> (299)
Sirtuin

>  <Form> (299)
free base

>  <CAS> (299)
1011301-27-1

>  <URL> (299)
http://www.selleckchem.com/products/tenovin-3.html

$$$$

csChFnd80/10152113352D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (300)
7124

>  <Formula> (300)
C10H14O

>  <MolWeight> (300)
150.21756

>  <Cat> (300)
S3205

>  <Name> (300)
Perillaldehyde

>  <Target> (300)
AhR

>  <Form> (300)
free base

>  <CAS> (300)
18031-40-8

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

$$$$

csChFnd80/10152113352D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2662    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  6  0  0  0
 12 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 26  2  0  0  0  0
  8 27  1  0  0  0  0
M  END
>  <Mol_ID> (301)
7161

>  <Formula> (301)
C21H26O6

>  <MolWeight> (301)
374.42754

>  <Cat> (301)
S3261

>  <Name> (301)
Myrislignan

>  <Target> (301)
Interleukins

>  <Form> (301)
free base

>  <CAS> (301)
171485-39-5

>  <URL> (301)
http://www.selleckchem.com/products/myrislignan.html

$$$$

csChFnd80/10152113352D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7791    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  5  2  1  6  0  0  0
  6  3  1  1  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  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
M  END
>  <Mol_ID> (302)
7173

>  <Formula> (302)
C12H16O4

>  <MolWeight> (302)
224.25304

>  <Cat> (302)
S3275

>  <Name> (302)
Senkyunolide I

>  <Target> (302)
ERK

>  <Form> (302)
free base

>  <CAS> (302)
94596-28-8

>  <URL> (302)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/10152113352D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9432    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3660    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    6.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (303)
7187

>  <Formula> (303)
C17H24O2

>  <MolWeight> (303)
260.37126

>  <Cat> (303)
S3292

>  <Name> (303)
Falcarindiol

>  <Target> (303)
NOS

>  <Form> (303)
free base

>  <CAS> (303)
225110-25-8

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

$$$$

csChFnd80/10152113352D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (304)
7191

>  <Formula> (304)
C16H12O6

>  <MolWeight> (304)
300.26288

>  <Cat> (304)
S3296

>  <Name> (304)
Hispidulin

>  <Target> (304)
Pim

>  <Form> (304)
free base

>  <CAS> (304)
1447-88-7

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

$$$$

csChFnd80/10152113352D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (305)
7194

>  <Formula> (305)
C19H18NO4+

>  <MolWeight> (305)
324.35052

>  <Cat> (305)
S3299

>  <Name> (305)
Demethyleneberberine

>  <Target> (305)
Peroxidases

>  <Form> (305)
free base

>  <CAS> (305)
25459-91-0

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

$$$$

csChFnd80/10152113352D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.1951    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    3.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    3.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (306)
7195

>  <Formula> (306)
C21H24O8

>  <MolWeight> (306)
404.41046

>  <Cat> (306)
S3300

>  <Name> (306)
Desoxyrhaponticin

>  <Target> (306)
Fatty Acid Synthase

>  <Form> (306)
free base

>  <CAS> (306)
30197-14-9

>  <URL> (306)
http://www.selleckchem.com/products/desoxyrhaponticin.html

$$$$

csChFnd80/10152113352D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    4.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2396    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    2.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    2.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6730    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8854    4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    3.8438    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
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (307)
7196

>  <Formula> (307)
C25H24O12

>  <MolWeight> (307)
516.45086

>  <Cat> (307)
S3301

>  <Name> (307)
Cynarin

>  <Target> (307)
CD markers

>  <Form> (307)
free base

>  <CAS> (307)
30964-13-7

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

$$$$

csChFnd80/10152113352D

 24 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   11.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   12.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   10.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (308)
7199

>  <Formula> (308)
C19H17NO4

>  <MolWeight> (308)
323.34258

>  <Cat> (308)
S3304

>  <Name> (308)
Stylopine (Trahydocoptisine)

>  <Target> (308)
NOS

>  <Form> (308)
free base

>  <CAS> (308)
4312-32-7

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

$$$$

csChFnd80/10152113352D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (309)
7220

>  <Formula> (309)
C24H28N6O

>  <MolWeight> (309)
416.51872

>  <Cat> (309)
S6850

>  <Name> (309)
NE 52-QQ57

>  <Target> (309)
GPR

>  <Form> (309)
free base

>  <CAS> (309)
1401728-56-0

>  <URL> (309)
http://www.selleckchem.com/products/ne-52-qq57.html

$$$$

csChFnd80/10152113352D

 37 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (310)
7221

>  <Formula> (310)
C28H23Cl5N2O2

>  <MolWeight> (310)
596.75942

>  <Cat> (310)
S6851

>  <Name> (310)
RA-190

>  <Target> (310)
Proteasome

>  <Form> (310)
free base

>  <CAS> (310)
1617495-03-0

>  <URL> (310)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/10152113352D

  7  5  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (311)
7228

>  <Formula> (311)
C2H2NNaO3

>  <MolWeight> (311)
111.03195

>  <Cat> (311)
S6871

>  <Name> (311)
Sodium oxamate

>  <Target> (311)
LDH

>  <Form> (311)
Sodium

>  <CAS> (311)
565-73-1

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

$$$$

csChFnd80/10152113352D

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>  <Mol_ID> (312)
7233

>  <Formula> (312)
C20H11N5OS

>  <MolWeight> (312)
369.39924

>  <Cat> (312)
S6882

>  <Name> (312)
HI-TOPK-032

>  <Target> (312)
TOPK

>  <Form> (312)
free base

>  <CAS> (312)
487020-03-1

>  <URL> (312)
http://www.selleckchem.com/products/hi-topk-032.html

$$$$

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free base

>  <CAS> (313)
2097381-85-4

>  <URL> (313)
http://www.selleckchem.com/products/vh298.html

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>  <Mol_ID> (314)
7254

>  <Formula> (314)
C31H25F2N5O7S

>  <MolWeight> (314)
649.6213064

>  <Cat> (314)
S8590

>  <Name> (314)
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>  <Target> (314)
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>  <Form> (314)
free base

>  <CAS> (314)
1445879-21-9

>  <URL> (314)
http://www.selleckchem.com/products/gsk-2837808A.html

$$$$

csChFnd80/10152113352D

 12 11  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (315)
7255

>  <Formula> (315)
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>  <MolWeight> (315)
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>  <Target> (315)
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>  <Form> (315)
free base

>  <CAS> (315)
157-03-9

>  <URL> (315)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/10152113352D

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7262

>  <Formula> (316)
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>  <MolWeight> (316)
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c-Myc

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>  <CAS> (316)
2289690-31-7

>  <URL> (316)
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$$$$

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2289691-01-4

>  <URL> (317)
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680C91

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IDO/TDO

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free base

>  <CAS> (318)
163239-22-3

>  <URL> (318)
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7280

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AMPK

>  <Form> (319)
free base

>  <CAS> (319)
1422365-93-2

>  <URL> (319)
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>  <Target> (320)
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>  <Form> (320)
free base

>  <CAS> (320)
57818-44-7

>  <URL> (320)
http://www.selleckchem.com/products/abtl-0812.html

$$$$
