SRT1720.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (1)
77

>  <Formula> (1)
C25H24ClN7OS

>  <MolWeight> (1)
506.02236

>  <Cat> (1)
S1129

>  <Name> (1)
SRT1720 HCl

>  <Synonyms> (1)
N/A

>  <Target> (1)
Sirtuin

>  <Form> (1)
Hydrochloride

>  <CAS> (1)
1001645-58-4

>  <URL> (1)
http://www.selleckchem.com/products/SRT1720.html

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/10231911382D

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    6.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.0991    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2)
183

>  <Formula> (2)
C24H29N5O3

>  <MolWeight> (2)
435.51876

>  <Cat> (2)
S1894

>  <Name> (2)
Valsartan (Diovan)

>  <Synonyms> (2)
N/A 

>  <Target> (2)
RAAS

>  <Form> (2)
Free Base

>  <CAS> (2)
137862-53-4

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

$$$$
Nicotinamide.cdx
csChFnd80/10231911382D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (3)
188

>  <Formula> (3)
C6H6N2O

>  <MolWeight> (3)
122.12464

>  <Cat> (3)
S1899

>  <Name> (3)
Nicotinamide (Vitamin B3)

>  <Synonyms> (3)
Niacinamide

>  <Target> (3)
Sirtuin

>  <Form> (3)
Free Base

>  <CAS> (3)
98-92-0

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

$$$$
Streptozocin.cdx
csChFnd80/10231911382D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
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 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (4)
211

>  <Formula> (4)
C8H15N3O7

>  <MolWeight> (4)
265.2206

>  <Cat> (4)
S1312

>  <Name> (4)
Streptozotocin (STZ)

>  <Synonyms> (4)
NSC-85998

>  <Target> (4)
DNA alkylator

>  <Form> (4)
Free Base

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

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

$$$$
Glimepiride.cdx
csChFnd80/10231911382D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6397    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0402    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (5)
226

>  <Formula> (5)
C24H34N4O5S

>  <MolWeight> (5)
490.61556

>  <Cat> (5)
S1344

>  <Name> (5)
Glimepiride

>  <Synonyms> (5)
Amaryl, Glista OD

>  <Target> (5)
DPP-4

>  <Form> (5)
Free Base

>  <CAS> (5)
93479-97-1

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

$$$$
resveratrol.cdx
csChFnd80/10231911382D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (6)
251

>  <Formula> (6)
C14H12O3

>  <MolWeight> (6)
228.24328

>  <Cat> (6)
S1396

>  <Name> (6)
Resveratrol

>  <Synonyms> (6)
N/A

>  <Target> (6)
Sirtuin

>  <Form> (6)
Free Base

>  <CAS> (6)
501-36-0

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

$$$$
Repaglinide.cdx
csChFnd80/10231911382D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2989    2.0976    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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  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (7)
266

>  <Formula> (7)
C27H36N2O4

>  <MolWeight> (7)
452.58574

>  <Cat> (7)
S1426

>  <Name> (7)
Repaglinide

>  <Synonyms> (7)
Prandin, GlucoNorm, NovoNorm

>  <Target> (7)
Potassium Channel

>  <Form> (7)
Free Base

>  <CAS> (7)
135062-02-1

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

$$$$
R406 free base.cdx
csChFnd80/10231911382D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0  0  0  0
 29 34  2  0  0  0  0
M  END
>  <Mol_ID> (8)
331

>  <Formula> (8)
C22H23FN6O5

>  <MolWeight> (8)
470.4536232

>  <Cat> (8)
S1533

>  <Name> (8)
R406(free base)

>  <Synonyms> (8)
N/A

>  <Target> (8)
Syk 

>  <Form> (8)
Free Base

>  <CAS> (8)
841290-80-0

>  <URL> (8)
http://www.selleckchem.com/products/R406(free-base).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/10231911382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    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> (9)
334

>  <Formula> (9)
C21H25ClO6

>  <MolWeight> (9)
408.8726

>  <Cat> (9)
S1548

>  <Name> (9)
Dapagliflozin

>  <Synonyms> (9)
BMS-512148

>  <Target> (9)
SGLT 

>  <Form> (9)
Free Base

>  <CAS> (9)
461432-26-8

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

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/10231911382D

 31 33  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    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
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
  7 18  2  0  0  0  0
  7 19  2  0  0  0  0
  4 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
 23 25  2  0  0  0  0
 24 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 24  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (10)
429

>  <Formula> (10)
C21H27N5O4S

>  <MolWeight> (10)
445.53518

>  <Cat> (10)
S1715

>  <Name> (10)
Glipizide (Glucotrol)

>  <Synonyms> (10)
Glucotrol XL 

>  <Target> (10)
Others

>  <Form> (10)
Free Base

>  <CAS> (10)
29094-61-9

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

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/10231911382D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 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
 10 18  2  0  0  0  0
 10 19  2  0  0  0  0
 15 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
 23 25  2  0  0  0  0
 24 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 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (11)
430

>  <Formula> (11)
C23H28ClN3O5S

>  <MolWeight> (11)
494.00352

>  <Cat> (11)
S1716

>  <Name> (11)
Glyburide (Glibenclamide)

>  <Synonyms> (11)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide 

>  <Target> (11)
Potassium Channel

>  <Form> (11)
Free Base

>  <CAS> (11)
10238-21-8 

>  <URL> (11)
http://www.selleckchem.com/products/Glyburide(Diabeta).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/10231911382D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   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
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    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
  3  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (12)
436

>  <Formula> (12)
C15H22O3

>  <MolWeight> (12)
250.33338

>  <Cat> (12)
S1729

>  <Name> (12)
Gemfibrozil (Lopid)

>  <Synonyms> (12)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (12)
PPAR

>  <Form> (12)
Free Base

>  <CAS> (12)
25812-30-0

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

$$$$
ALTACE (ramipril).cdx
csChFnd80/10231911382D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  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 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (13)
464

>  <Formula> (13)
C23H32N2O5

>  <MolWeight> (13)
416.51058

>  <Cat> (13)
S1793

>  <Name> (13)
Ramipril (Altace)

>  <Synonyms> (13)
Tritace

>  <Target> (13)
RAAS

>  <Form> (13)
Free Base

>  <CAS> (13)
87333-19-5

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

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/10231911382D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  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
  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
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M  END
>  <Mol_ID> (14)
465

>  <Formula> (14)
C20H21ClO4

>  <MolWeight> (14)
360.83134

>  <Cat> (14)
S1794

>  <Name> (14)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (14)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (14)
NULL

>  <Form> (14)
Free Base

>  <CAS> (14)
49562-28-9

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

$$$$
Daidzein.cdx
csChFnd80/10231911382D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (15)
480

>  <Formula> (15)
C15H10O4

>  <MolWeight> (15)
254.2375

>  <Cat> (15)
S1849

>  <Name> (15)
Daidzein

>  <Synonyms> (15)
N/A

>  <Target> (15)
Others

>  <Form> (15)
Free Base

>  <CAS> (15)
486-66-8 

>  <URL> (15)
http://www.selleckchem.com/products/Daidzein.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/10231911382D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (16)
486

>  <Formula> (16)
C4H12ClN5

>  <MolWeight> (16)
165.62458

>  <Cat> (16)
S1950

>  <Name> (16)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (16)
Glucophage, Riomet, Diabex

>  <Target> (16)
Others

>  <Form> (16)
Hydrochloride

>  <CAS> (16)
1115-70-4

>  <URL> (16)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/10231911382D

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    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    5.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4450    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (17)
515

>  <Formula> (17)
C21H27ClN2O3

>  <MolWeight> (17)
390.90368

>  <Cat> (17)
S2373

>  <Name> (17)
Yohimbine hydrochloride (Antagonil)

>  <Synonyms> (17)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride 

>  <Target> (17)
NULL

>  <Form> (17)
Hydrochloride

>  <CAS> (17)
65-19-0 

>  <URL> (17)
http://www.selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

$$$$
5-HTP.cdx
csChFnd80/10231911382D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (18)
516

>  <Formula> (18)
C11H12N2O3

>  <MolWeight> (18)
220.22458

>  <Cat> (18)
S2374

>  <Name> (18)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (18)
N/A 

>  <Target> (18)
Others

>  <Form> (18)
Free Base

>  <CAS> (18)
56-69-9

>  <URL> (18)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
Naringenin.cdx
csChFnd80/10231911382D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
535

>  <Formula> (19)
C15H12O5

>  <MolWeight> (19)
272.25278

>  <Cat> (19)
S2394

>  <Name> (19)
Naringenin

>  <Synonyms> (19)
N/A

>  <Target> (19)
P450

>  <Form> (19)
Free Base

>  <CAS> (19)
480-41-1

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

$$$$
Roflumilast.cdx
csChFnd80/10231911382D

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Roflumilast (Daxas)

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Daxas

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PDE

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Free Base

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162401-32-3

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

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555

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>  <Target> (21)
GPR 

>  <Form> (21)
Free Base

>  <CAS> (21)
1032823-75-8

>  <URL> (21)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
R406.cdx
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N/A

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Syk, Flt

>  <Form> (22)
Besylate

>  <CAS> (22)
841290-81-1

>  <URL> (22)
http://www.selleckchem.com/products/R406.html

$$$$
Bilobalide.cdx
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616

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N/A

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Free Base

>  <CAS> (23)
33570-04-6

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

$$$$
Tolbutamide.cdx
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Potassium Channel 

>  <Form> (24)
Free Base

>  <CAS> (24)
64-77-7

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

$$$$
Kaempferol.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (25)
644

>  <Formula> (25)
C15H10O6

>  <MolWeight> (25)
286.2363

>  <Cat> (25)
S2314

>  <Name> (25)
Kaempferol

>  <Synonyms> (25)
N/A

>  <Target> (25)
Estrogen/progestogen Receptor modulator

>  <Form> (25)
Free Base

>  <CAS> (25)
520-18-3

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

$$$$
Luteolin.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (26)
648

>  <Formula> (26)
C15H10O6

>  <MolWeight> (26)
286.2363

>  <Cat> (26)
S2320

>  <Name> (26)
Luteolin

>  <Synonyms> (26)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (26)
PDE

>  <Form> (26)
Free Base

>  <CAS> (26)
491-70-3 

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

$$$$
Morin.cdx
csChFnd80/10231911382D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (27)
651

>  <Formula> (27)
C15H12O8

>  <MolWeight> (27)
320.25098

>  <Cat> (27)
S2325

>  <Name> (27)
Morin hydrate (Aurantica)

>  <Synonyms> (27)
N/A

>  <Target> (27)
Others

>  <Form> (27)
Hydrate

>  <CAS> (27)
6202-27-3

>  <URL> (27)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Phlorizin.cdx
csChFnd80/10231911382D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (28)
666

>  <Formula> (28)
C21H24O10

>  <MolWeight> (28)
436.40926

>  <Cat> (28)
S2343

>  <Name> (28)
Phlorizin (Phloridzin)

>  <Synonyms> (28)
Phlorhizin, Phlorizoside 

>  <Target> (28)
SGLT

>  <Form> (28)
Free Base

>  <CAS> (28)
60-81-1

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

$$$$
Rutin DAB10.cdx
csChFnd80/10231911382D

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    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (29)
671

>  <Formula> (29)
C27H30O16

>  <MolWeight> (29)
610.5175

>  <Cat> (29)
S2350

>  <Name> (29)
Rutin (Rutoside)

>  <Synonyms> (29)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (29)
NULL

>  <Form> (29)
Free Base

>  <CAS> (29)
153-18-4

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

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/10231911382D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (30)
685

>  <Formula> (30)
C7H17ClN2O2

>  <MolWeight> (30)
196.67508

>  <Cat> (30)
S2455

>  <Name> (30)
Bethanechol chloride

>  <Synonyms> (30)
N/A 

>  <Target> (30)
AChR

>  <Form> (30)
quaternary-N Chloride salt

>  <CAS> (30)
590-63-6

>  <URL> (30)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
nateglinide.cdx
csChFnd80/10231911382D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (31)
712

>  <Formula> (31)
C19H27NO3

>  <MolWeight> (31)
317.42258

>  <Cat> (31)
S2489

>  <Name> (31)
Nateglinide (Starlix)

>  <Synonyms> (31)
Starlix

>  <Target> (31)
Potassium Channel

>  <Form> (31)
Free Base

>  <CAS> (31)
105816-04-4

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

$$$$
Rosiglitazone maleate.cdx
csChFnd80/10231911382D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 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 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (32)
723

>  <Formula> (32)
C22H23N3O7S

>  <MolWeight> (32)
473.49892

>  <Cat> (32)
S2505

>  <Name> (32)
Rosiglitazone maleate

>  <Synonyms> (32)
N/A

>  <Target> (32)
PPAR

>  <Form> (32)
Maleate

>  <CAS> (32)
155141-29-0

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

$$$$
fty720.cdx
csChFnd80/10231911382D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 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
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (33)
746

>  <Formula> (33)
C19H34ClNO2

>  <MolWeight> (33)
343.93176

>  <Cat> (33)
S5002

>  <Name> (33)
Fingolimod (FTY720) HCl

>  <Synonyms> (33)
Gilenia 

>  <Target> (33)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (33)
Hydrochloride

>  <URL> (33)
http://www.selleckchem.com/products/FTY720.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/10231911382D

 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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (34)
759

>  <Formula> (34)
C10H16ClN5

>  <MolWeight> (34)
241.72054

>  <Cat> (34)
S2542

>  <Name> (34)
Phenformin hydrochloride 

>  <Synonyms> (34)
N/A

>  <Target> (34)
AMPK

>  <Form> (34)
Hydrochloride 

>  <CAS> (34)
834-28-6

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

$$$$
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Avandia, BRL-49653

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PPAR

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Free Base

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122320-73-4

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

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R788 (Fostamatinib)

>  <Synonyms> (36)
N/A 

>  <Target> (36)
Syk

>  <Form> (36)
Free Base

>  <CAS> (36)
901119-35-5

>  <URL> (36)
http://www.selleckchem.com/products/R7935788-Fostamatinib.html

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LY2608204

>  <Synonyms> (37)
N/A

>  <Target> (37)
Others

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Free Base

>  <CAS> (37)
1234703-40-2

>  <URL> (37)
http://www.selleckchem.com/products/ly2608204.html

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815

>  <Formula> (38)
C21H20O6

>  <MolWeight> (38)
368.3799

>  <Cat> (38)
S1848

>  <Name> (38)
Curcumin

>  <Synonyms> (38)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (38)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (38)
Free Base

>  <CAS> (38)
458-37-7

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

$$$$
CP91149.cdx
csChFnd80/10231911382D

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>  <Mol_ID> (39)
834

>  <Formula> (39)
C21H22ClN3O3

>  <MolWeight> (39)
399.87068

>  <Cat> (39)
S2717

>  <Name> (39)
CP-91149

>  <Synonyms> (39)
N/A

>  <Target> (39)
Phosphorylase

>  <Form> (39)
Free Base

>  <CAS> (39)
186392-40-5

>  <URL> (39)
http://www.selleckchem.com/products/cp-91149.html

$$$$
Linagliptin.cdx
csChFnd80/10231911382D

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857

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C25H28N8O2

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472.54222

>  <Cat> (40)
S3031

>  <Name> (40)
Linagliptin (BI-1356)

>  <Synonyms> (40)
N/A 

>  <Target> (40)
DPP-4

>  <Form> (40)
Free Base

>  <CAS> (40)
668270-12-0

>  <URL> (40)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
Miglitol.cdx
csChFnd80/10231911382D

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901

>  <Formula> (41)
C8H17NO5

>  <MolWeight> (41)
207.22428

>  <Cat> (41)
S2589

>  <Name> (41)
Miglitol (Glyset)

>  <Synonyms> (41)
N/A 

>  <Target> (41)
Others

>  <Form> (41)
Free Base

>  <CAS> (41)
72432-03-2

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

$$$$
Pioglitazone.cdx
csChFnd80/10231911382D

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903

>  <Formula> (42)
C19H20N2O3S

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>  <Cat> (42)
S2590

>  <Name> (42)
Pioglitazone (Actos)

>  <Synonyms> (42)
N/A 

>  <Target> (42)
PPAR

>  <Form> (42)
Free Base

>  <CAS> (42)
111025-46-8

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

$$$$
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M  END
>  <Mol_ID> (43)
914

>  <Formula> (43)
C15H21N3O3S

>  <MolWeight> (43)
323.41054

>  <Cat> (43)
S2601

>  <Name> (43)
Gliclazide (Diamicron)

>  <Synonyms> (43)
N/A 

>  <Target> (43)
Potassium Channel

>  <Form> (43)
Free Base

>  <CAS> (43)
21187-98-4

>  <URL> (43)
http://www.selleckchem.com/products/gliclazide-diamicron.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (44)
932

>  <Formula> (44)
C19H21ClN2O3S

>  <MolWeight> (44)
392.89964

>  <Cat> (44)
S2046

>  <Name> (44)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (44)
N/A 

>  <Target> (44)
P450 (e.g. CYP17)

>  <Form> (44)
Hydrochloride

>  <CAS> (44)
112529-15-4

>  <URL> (44)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$

csChFnd80/10231911382D

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M  END
>  <Mol_ID> (45)
936

>  <Formula> (45)
C58H66O15S2

>  <MolWeight> (45)
1067.26564

>  <Cat> (45)
S2637

>  <Name> (45)
TAK-875

>  <Synonyms> (45)
N/A

>  <Target> (45)
GPR 

>  <Form> (45)
Hydrate

>  <CAS> (45)
1374598-80-7

>  <URL> (45)
http://www.selleckchem.com/products/tak-875.html

$$$$
MK-8245.cdx
csChFnd80/10231911382D

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 12 15  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Mol_ID> (46)
949

>  <Formula> (46)
C17H16BrFN6O4

>  <MolWeight> (46)
467.2491432

>  <Cat> (46)
S1158

>  <Name> (46)
MK-8245

>  <Synonyms> (46)
N/A

>  <Target> (46)
Dehydrogenase

>  <Form> (46)
Free Base

>  <CAS> (46)
1030612-90-8

>  <URL> (46)
http://www.selleckchem.com/products/mk-8245.html

$$$$
Canagliflozin.cdx
csChFnd80/10231911382D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    3.6233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0636    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2788    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7094    5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3170    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
  9 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  9  1  0  0  0  0
 15 18  1  0  0  0  0
 14 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (47)
967

>  <Formula> (47)
C24H25FO5S

>  <MolWeight> (47)
444.5157032

>  <Cat> (47)
S2760

>  <Name> (47)
Canagliflozin

>  <Synonyms> (47)
N/A

>  <Target> (47)
SGLT 

>  <Form> (47)
Free Base

>  <CAS> (47)
842133-18-0

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

$$$$
Acarbose.cdx
csChFnd80/10231911382D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   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
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
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 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (48)
1030

>  <Formula> (48)
C25H43NO18

>  <MolWeight> (48)
645.60482

>  <Cat> (48)
S1271

>  <Name> (48)
Acarbose

>  <Synonyms> (48)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (48)
Others

>  <Form> (48)
Free Base

>  <CAS> (48)
56180-94-0

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

$$$$
Sodium salicylate.cdx
csChFnd80/10231911382D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (49)
1037

>  <Formula> (49)
C7H6NaO3

>  <MolWeight> (49)
161.11051

>  <Cat> (49)
S3137

>  <Name> (49)
Sodium salicylate

>  <Synonyms> (49)
N/A 

>  <Target> (49)
NF-¦ÊB

>  <Form> (49)
sodium salt

>  <CAS> (49)
54-21-7

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

$$$$
Gliquidone.cdx
csChFnd80/10231911382D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   17.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8249   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  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  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
 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (50)
1045

>  <Formula> (50)
C27H33N3O6S

>  <MolWeight> (50)
527.63242

>  <Cat> (50)
S3151

>  <Name> (50)
Gliquidone

>  <Synonyms> (50)
Glurenorm 

>  <Target> (50)
Potassium Channel

>  <Form> (50)
Free Base

>  <CAS> (50)
33342-05-1

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

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/10231911382D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (51)
1203

>  <Formula> (51)
C18H20ClN3O3S

>  <MolWeight> (51)
393.8877

>  <Cat> (51)
S2075

>  <Name> (51)
Rosiglitazone HCl

>  <Synonyms> (51)
N/A

>  <Target> (51)
PPAR

>  <Form> (51)
HCl

>  <CAS> (51)
302543-62-0

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

$$$$
aicar.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (52)
1257

>  <Formula> (52)
C9H14N4O5

>  <MolWeight> (52)
258.23126

>  <Cat> (52)
S1802

>  <Name> (52)
AICAR (Acadesine)

>  <Synonyms> (52)
AICAR, AICA-riboside

>  <Target> (52)
AMPK

>  <Form> (52)
Free Base

>  <CAS> (52)
2627-69-2

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

$$$$
Chlorpropamide.cdx
csChFnd80/10231911382D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (53)
1350

>  <Formula> (53)
C10H13ClN2O3S

>  <MolWeight> (53)
276.73982

>  <Cat> (53)
S4166

>  <Name> (53)
Chlorpropamide

>  <Synonyms> (53)
N/A

>  <Target> (53)
Others

>  <Form> (53)
Free Base

>  <CAS> (53)
94-20-2

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

$$$$
Voglibose.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (54)
1418

>  <Formula> (54)
C10H21NO7

>  <MolWeight> (54)
267.27624

>  <Cat> (54)
S4101

>  <Name> (54)
Voglibose

>  <Synonyms> (54)
N/A

>  <Target> (54)
Others

>  <Form> (54)
Free Base

>  <CAS> (54)
83480-29-9

>  <URL> (54)
http://www.selleckchem.com/products/voglibose.html

$$$$
WAY 100635 meleate.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (55)
1549

>  <Formula> (55)
C29H38N4O6

>  <MolWeight> (55)
538.63522

>  <Cat> (55)
S2663

>  <Name> (55)
WAY-100635 Maleate

>  <Synonyms> (55)
N/A

>  <Target> (55)
5-HT Receptor

>  <Form> (55)
Maleate

>  <CAS> (55)
1092679-51-0

>  <URL> (55)
http://www.selleckchem.com/products/way-100635.html

$$$$
S4002.cdx
csChFnd80/10231911382D

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    0.0000    1.7257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4306    4.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    5.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4306    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8617    7.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.1129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2943    9.0118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1932    7.2477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    1.8983    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1770    1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9673    1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    3.2934    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
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 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
 11 15  1  6  0  0  0
 13 16  2  0  0  0  0
 14 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 14  1  0  0  0  0
 18 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (56)
1553

>  <Formula> (56)
C16H20F6N5O6P

>  <MolWeight> (56)
523.3240802

>  <Cat> (56)
S4002

>  <Name> (56)
Sitagliptin phosphate monohydrate

>  <Synonyms> (56)
MK-0431

>  <Target> (56)
DPP-4

>  <Form> (56)
phosphate &monohydrate

>  <CAS> (56)
654671-77-9

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

$$$$
S4609 Diflunisal.cdx
csChFnd80/10231911382D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
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 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (57)
1647

>  <Formula> (57)
C13H8F2O3

>  <MolWeight> (57)
250.1976264

>  <Cat> (57)
S4609

>  <Name> (57)
Diflunisal

>  <Synonyms> (57)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (57)
COX

>  <Form> (57)
Free Base

>  <CAS> (57)
22494-42-4

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

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/10231911382D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 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
 19 16  1  1  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 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (58)
1694

>  <Formula> (58)
C22H30N6ORS

>  <MolWeight> (58)
426.5782

>  <Cat> (58)
S4636

>  <Name> (58)
Teneligliptin hydrobromide

>  <Synonyms> (58)
Teneligliptin hydrobromide anhydrous

>  <Target> (58)
DPP-4

>  <Form> (58)
hydrobromide

>  <CAS> (58)
906093-29-6

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

$$$$
S3720 Elafibranor.cdx
csChFnd80/10231911382D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2468    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 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
 16 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
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (59)
1837

>  <Formula> (59)
C22H24O4S

>  <MolWeight> (59)
384.48856

>  <Cat> (59)
S3720

>  <Name> (59)
Elafibranor

>  <Synonyms> (59)
GFT505

>  <Target> (59)
PPAR¦Á,PPAR¦Ä

>  <Form> (59)
free base

>  <CAS> (59)
923978-27-2

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

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/10231911382D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7077    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4993    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4993    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    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 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  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
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (60)
1877

>  <Formula> (60)
C26H45NO6S

>  <MolWeight> (60)
499.7036

>  <Cat> (60)
S3654

>  <Name> (60)
Tauroursodeoxycholic Acid

>  <Synonyms> (60)
N/A

>  <Target> (60)
Others

>  <Form> (60)
free base

>  <CAS> (60)
14605-22-2

>  <URL> (60)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/10231911382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (61)
1891

>  <Formula> (61)
C6H13NO4

>  <MolWeight> (61)
163.17172

>  <Cat> (61)
S3839

>  <Name> (61)
1-Deoxynojirimycin

>  <Synonyms> (61)
duvoglustat, moranolin

>  <Target> (61)
¦Á-glucosidase

>  <Form> (61)
free base

>  <CAS> (61)
19130-96-2

>  <URL> (61)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/10231911382D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   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
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   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
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    8.4870    8.4000    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
   12.1244    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (62)
1905

>  <Formula> (62)
C30H18O10

>  <MolWeight> (62)
538.45792

>  <Cat> (62)
S3833

>  <Name> (62)
Amentoflavone

>  <Synonyms> (62)
Didemethyl Ginkgetin

>  <Target> (62)
Others

>  <Form> (62)
free base

>  <CAS> (62)
1617-53-4

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

$$$$
S3834 Astaxanthin.cdx
csChFnd80/10231911382D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 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
 19 21  1  0  0  0  0
 20 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
 25 27  1  0  0  0  0
 26 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
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (63)
1906

>  <Formula> (63)
C40H52O4

>  <MolWeight> (63)
596.83848

>  <Cat> (63)
S3834

>  <Name> (63)
Astaxanthin

>  <Synonyms> (63)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (63)
Others

>  <Form> (63)
free base

>  <CAS> (63)
472-61-7

>  <URL> (63)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/10231911382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    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 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (64)
1907

>  <Formula> (64)
C17H26O10

>  <MolWeight> (64)
390.38234

>  <Cat> (64)
S3835

>  <Name> (64)
Loganin

>  <Synonyms> (64)
Loganoside

>  <Target> (64)
AChE,BACE1,BChE

>  <Form> (64)
free base

>  <CAS> (64)
18524-94-2

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

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/10231911382D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (65)
1927

>  <Formula> (65)
C10H10O4

>  <MolWeight> (65)
194.184

>  <Cat> (65)
S3764

>  <Name> (65)
Isoferulic Acid

>  <Synonyms> (65)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (65)
Others

>  <Form> (65)
free base

>  <CAS> (65)
537-73-5

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

$$$$
S3782 Neomangiferin.cdx
csChFnd80/10231911382D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.4727    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675    2.7668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8297    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    2.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537    4.2502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6223    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5999    2.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3233    4.9609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8532    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5999    4.2295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8279    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2819    6.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8141    4.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1042    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    4.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739    6.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2143    6.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0414    4.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    6.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8504    6.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    8.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    8.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 15  9  1  1  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  6  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 23 26  1  0  0  0  0
 29 25  1  1  0  0  0
 26 30  1  6  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 34 38  1  1  0  0  0
 35 39  1  1  0  0  0
 35 37  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (66)
1929

>  <Formula> (66)
C25H28O16

>  <MolWeight> (66)
584.48022

>  <Cat> (66)
S3782

>  <Name> (66)
Neomangiferin

>  <Synonyms> (66)
Mangiferin 7-glucoside

>  <Target> (66)
Others

>  <Form> (66)
free base

>  <CAS> (66)
64809-67-2

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

$$$$
S3890 Leonurine.cdx
csChFnd80/10231911382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
  6  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (67)
1962

>  <Formula> (67)
C14H21N3O5

>  <MolWeight> (67)
311.33364

>  <Cat> (67)
S3890

>  <Name> (67)
Leonurine

>  <Synonyms> (67)
N/A

>  <Target> (67)
Others

>  <Form> (67)
free base

>  <CAS> (67)
24697-74-3

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

$$$$
S3808 Mangiferin.cdx
csChFnd80/10231911382D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  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> (68)
1977

>  <Formula> (68)
C19H18O11

>  <MolWeight> (68)
422.33962

>  <Cat> (68)
S3808

>  <Name> (68)
Mangiferin

>  <Synonyms> (68)
Alpizarin, Chinomin, Hedysarid

>  <Target> (68)
Others

>  <Form> (68)
free base

>  <CAS> (68)
4773-96-0

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

$$$$
S3927 Swertiamarin.cdx
csChFnd80/10231911382D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4764    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0546    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2110    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2656    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  9  1  2  0  0  0  0
 12  1  1  0  0  0  0
  4  2  1  0  0  0  0
 18  2  1  0  0  0  0
  3 10  1  1  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  4 15  1  6  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  1  0  0  0
 11  6  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  1  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  6  0  0  0
 16 12  1  0  0  0  0
 17 12  2  0  0  0  0
 13 24  1  1  0  0  0
 21 15  2  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  0  0  0  0
  2 26  1  1  0  0  0
M  END
>  <Mol_ID> (69)
2001

>  <Formula> (69)
C16H22O10

>  <MolWeight> (69)
374.33988

>  <Cat> (69)
S3927

>  <Name> (69)
Swertiamarin

>  <Synonyms> (69)
Swertiamarin

>  <Target> (69)
Others

>  <Form> (69)
free base

>  <CAS> (69)
17388-39-5

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

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/10231911382D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (70)
2044

>  <Formula> (70)
C20H30O3

>  <MolWeight> (70)
318.4504

>  <Cat> (70)
S3905

>  <Name> (70)
Iso-Steviol

>  <Synonyms> (70)
N/A

>  <Target> (70)
Others

>  <Form> (70)
free base

>  <CAS> (70)
27975-19-5

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

$$$$
S4819 Saccharin.cdx
csChFnd80/10231911382D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4266    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (71)
2172

>  <Formula> (71)
C7H5NO3S

>  <MolWeight> (71)
183.1845

>  <Cat> (71)
S4819

>  <Name> (71)
Saccharin

>  <Synonyms> (71)
Benzoic sulfimide, O-Sulfobenzimide, O-Benzoic sulfimide, Saccharimide

>  <Target> (71)
Others

>  <Form> (71)
free base

>  <CAS> (71)
29769

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

$$$$
Inulin.cdx
csChFnd80/10231911382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.3929    8.7354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7929    8.7354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4929    9.9479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7929   11.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6929    9.9479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3929   12.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   24
?n?
M  END
>  <Mol_ID> (72)
2268

>  <Formula> (72)
C12H22O11R

>  <MolWeight> (72)
342.29648

>  <Cat> (72)
S2609

>  <Name> (72)
Inulin

>  <Synonyms> (72)
N/A

>  <Target> (72)
Others

>  <Form> (72)
Free Base

>  <CAS> (72)
9005-80-5

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

$$$$
GW 9508.cdx
csChFnd80/10231911382D

 26 28  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    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
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
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  4  5  1  0  0  0  0
 13  4  1  0  0  0  0
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 20  5  1  0  0  0  0
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 15  6  2  0  0  0  0
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 14  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 14  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 21 12  2  0  0  0  0
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M  END
>  <Mol_ID> (73)
2281

>  <Formula> (73)
C22H21NO3

>  <MolWeight> (73)
347.40704

>  <Cat> (73)
S8014

>  <Name> (73)
GW9508

>  <Synonyms> (73)
N/A

>  <Target> (73)
GPR

>  <Form> (73)
Free Base

>  <CAS> (73)
885101-89-3

>  <URL> (73)
http://www.selleckchem.com/products/gw9508.html

$$$$
GW 0742.cdx
csChFnd80/10231911382D

 31 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (74)
2285

>  <Formula> (74)
C21H17F4NO3S2

>  <MolWeight> (74)
471.4881928

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S8020

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GW0742

>  <Synonyms> (74)
N/A

>  <Target> (74)
PPAR

>  <Form> (74)
Free Base

>  <CAS> (74)
317318-84-6

>  <URL> (74)
http://www.selleckchem.com/products/gw0742.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/10231911382D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (75)
2305

>  <Formula> (75)
C23H27ClO7

>  <MolWeight> (75)
450.90928

>  <Cat> (75)
S8022

>  <Name> (75)
Empagliflozin (BI10773)

>  <Synonyms> (75)
N/A

>  <Target> (75)
SGLT

>  <Form> (75)
Free Base

>  <CAS> (75)
864070-44-0

>  <URL> (75)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

$$$$
Zebularine.cdx
csChFnd80/10231911382D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (76)
2320

>  <Formula> (76)
C9H12N2O5

>  <MolWeight> (76)
228.20198

>  <Cat> (76)
S7113

>  <Name> (76)
Zebularine

>  <Synonyms> (76)
N/A

>  <Target> (76)
DNA Methyltransferase

>  <Form> (76)
Free Base

>  <CAS> (76)
654065

>  <URL> (76)
https://www.selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/10231911382D

 25 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (77)
2321

>  <Formula> (77)
C15H12ClF3N2O3S

>  <MolWeight> (77)
392.7805896

>  <Cat> (77)
S8025

>  <Name> (77)
GSK3787

>  <Synonyms> (77)
N/A

>  <Target> (77)
PPAR

>  <Form> (77)
Free Base

>  <CAS> (77)
188591-46-0

>  <URL> (77)
https://www.selleckchem.com/products/gsk3787.html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/10231911382D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (78)
2371

>  <Formula> (78)
C10H13NO4

>  <MolWeight> (78)
211.21452

>  <Cat> (78)
S1642

>  <Name> (78)
Methyldopa (Aldomet)

>  <Synonyms> (78)
Aldoril 

>  <Target> (78)
Others

>  <Form> (78)
Free Base

>  <CAS> (78)
555-30-6

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

$$$$
R 788.cdx
csChFnd80/10231911382D

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free base

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317318-70-0

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M  END
>  <Mol_ID> (87)
2800

>  <Formula> (87)
C29H31F3N6O3

>  <MolWeight> (87)
568.5900496

>  <Cat> (87)
S7442

>  <Name> (87)
WS6

>  <Synonyms> (87)
N/A

>  <Target> (87)
I¦ÊB/IKK

>  <Form> (87)
Free Base

>  <CAS> (87)
1421227-53-3

>  <URL> (87)
http://www.selleckchem.com/products/ws6.html

$$$$
Obeticholic acid.cdx
csChFnd80/10231911382D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (88)
2828

>  <Formula> (88)
C26H44O4

>  <MolWeight> (88)
420.62516

>  <Cat> (88)
S7660

>  <Name> (88)
Obeticholic Acid

>  <Synonyms> (88)
INT-747, 6-ECDCA

>  <Target> (88)
FXR

>  <Form> (88)
Free Base

>  <CAS> (88)
459789-99-2

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/10231911382D

 28 28  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (89)
2830

>  <Formula> (89)
C18H28ClN3O5S

>  <MolWeight> (89)
433.95002

>  <Cat> (89)
S4430

>  <Name> (89)
Hydroxychloroquine Sulfate

>  <Synonyms> (89)
N/A

>  <Target> (89)
Autophagy

>  <Form> (89)
Sulfate

>  <CAS> (89)
747-36-4

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

$$$$
Piperlongumine.cdx
csChFnd80/10231911382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (90)
2852

>  <Formula> (90)
C17H19NO5

>  <MolWeight> (90)
317.33646

>  <Cat> (90)
S7551

>  <Name> (90)
Piperlongumine

>  <Synonyms> (90)
PPLGM

>  <Target> (90)
ROS,CRM

>  <Form> (90)
Free Base

>  <CAS> (90)
20069-09-4

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

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/10231911382D

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C26H24N6O2S2

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>  <Name> (91)
SRT2104 (GSK2245840)

>  <Synonyms> (91)
N/A

>  <Target> (91)
Sirtuin

>  <Form> (91)
Free Base

>  <CAS> (91)
1093403-33-8

>  <URL> (91)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Sotagliflozin (LX4211).cdx
csChFnd80/10231911382D

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C21H25ClO5S

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Sotagliflozin (LX4211)

>  <Synonyms> (92)
N/A

>  <Target> (92)
SGLT

>  <Form> (92)
Free Base

>  <CAS> (92)
1018899-04-1

>  <URL> (92)
http://www.selleckchem.com/products/sotagliflozin-lx4211.html

$$$$
BI-78D3.cdx
csChFnd80/10231911382D

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>  <Mol_ID> (93)
3152

>  <Formula> (93)
C13H9N5O5S2

>  <MolWeight> (93)
379.37106

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S8201

>  <Name> (93)
BI-78D3

>  <Synonyms> (93)
N/A

>  <Target> (93)
JNK

>  <Form> (93)
Free Base

>  <CAS> (93)
883065-90-5

>  <URL> (93)
http://www.selleckchem.com/products/bi-78d3.html

$$$$
Eprodisate (disodium).cdx
csChFnd80/10231911382D

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>  <Mol_ID> (94)
3159

>  <Formula> (94)
C3H6Na2O6S2

>  <MolWeight> (94)
248.18568

>  <Cat> (94)
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Eprodisate (disodium)

>  <Synonyms> (94)
NC-503

>  <Target> (94)
Others

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disodium salt

>  <CAS> (94)
36589-58-9

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

$$$$
Tyloxapol.cdx
csChFnd80/10231911382D

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 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (95)
3168

>  <Formula> (95)
C51H80O6R5

>  <MolWeight> (95)
789.1773

>  <Cat> (95)
S4578

>  <Name> (95)
Tyloxapol

>  <Synonyms> (95)
Triton WR1339

>  <Target> (95)
Others

>  <Form> (95)
Free Base

>  <CAS> (95)
25301-02-4

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

$$$$
MLR-1023.cdx
csChFnd80/10231911382D

 15 16  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (96)
3209

>  <Formula> (96)
C11H10N2O2

>  <MolWeight> (96)
202.2093

>  <Cat> (96)
S8321

>  <Name> (96)
MLR-1023

>  <Synonyms> (96)
Tolimidone, CP-26154

>  <Target> (96)
Others

>  <Form> (96)
Free Base

>  <CAS> (96)
41964-07-2

>  <URL> (96)
http://www.selleckchem.com/products/mlr-1023.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/10231911382D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 N   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
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (97)
3254

>  <Formula> (97)
C4H9NO2

>  <MolWeight> (97)
103.11976

>  <Cat> (97)
S4700

>  <Name> (97)
4-Aminobutyric acid

>  <Synonyms> (97)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (97)
GABA Receptor

>  <Form> (97)
Free Base

>  <CAS> (97)
20791

>  <URL> (97)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/10231911382D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  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  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (98)
3259

>  <Formula> (98)
C15H14O6

>  <MolWeight> (98)
290.26806

>  <Cat> (98)
S3974

>  <Name> (98)
(+)-Catechin hydrate

>  <Synonyms> (98)
N/A

>  <Target> (98)
Others

>  <Form> (98)
hydrate 

>  <CAS> (98)
225937-10-0

>  <URL> (98)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
BGP-15.cdx
csChFnd80/10231911382D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.2476    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2476    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6725    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8849    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8849    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3098    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7347    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7347    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9471    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3720    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5844    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3720    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1595    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   24.1496    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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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (99)
3284

>  <Formula> (99)
C14H24Cl2N4O2

>  <MolWeight> (99)
351.27196

>  <Cat> (99)
S8370

>  <Name> (99)
BGP-15 2HCl

>  <Synonyms> (99)
N/A

>  <Target> (99)
PARP

>  <Form> (99)
dihydrochloride

>  <CAS> (99)
66611-37-8

>  <URL> (99)
http://www.selleckchem.com/products/bgp-15.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/10231911382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 15  1  0  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (100)
3295

>  <Formula> (100)
C15H18ClNaO4

>  <MolWeight> (100)
320.74379

>  <Cat> (100)
S8244

>  <Name> (100)
Etomoxir (Na salt)

>  <Synonyms> (100)
N/A

>  <Target> (100)
Transferase

>  <Form> (100)
sodium salt

>  <CAS> (100)
828934-41-4

>  <URL> (100)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
SRT2183.cdx
csChFnd80/10231911382D

 34 39  0  0  0  0  0  0  0  0999 V2000
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    9.5864   12.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864   13.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1001908-89-9

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http://www.selleckchem.com/products/srt2183.html

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JTE-013

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N/A

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S1P Receptor

>  <Form> (102)
Free Base

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383150-41-2

>  <URL> (102)
http://www.selleckchem.com/products/jte-013.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/10231911382D

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>  <Name> (103)
Troglitazone (CS-045)

>  <Synonyms> (103)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (103)
PPAR

>  <Form> (103)
Free Base

>  <CAS> (103)
97322-87-7

>  <URL> (103)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
SRT3025.cdx
csChFnd80/10231911382D

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3383

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C31H32ClN5O2S2

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>  <Name> (104)
SRT3025 HCl

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N/A

>  <Target> (104)
Sirtuin activator

>  <Form> (104)
hydrochloride

>  <CAS> (104)
2070015-26-6

>  <URL> (104)
http://www.selleckchem.com/products/srt3025.html

$$$$
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3410

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C17H20F2N4O3S

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Omarigliptin (MK-3102)

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N/A

>  <Target> (105)
DPP-4

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free base
free base

>  <CAS> (105)
1226781-44-7

>  <URL> (105)
http://www.selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/10231911382D

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C22H28O7

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>  <Cat> (106)
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>  <Name> (106)
Tofogliflozin(CSG 452)

>  <Synonyms> (106)
N/A

>  <Target> (106)
hSGLT2

>  <Form> (106)
hydrate 

>  <CAS> (106)
1201913-82-7

>  <URL> (106)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
Ipragliflozin(ASP1941).cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (107)
3451

>  <Formula> (107)
C21H21FO5S

>  <MolWeight> (107)
404.4518432

>  <Cat> (107)
S8637

>  <Name> (107)
Ipragliflozin (ASP1941)

>  <Synonyms> (107)
N/A

>  <Target> (107)
SGLT2 

>  <Form> (107)
free base

>  <CAS> (107)
761423-87-4

>  <URL> (107)
http://www.selleckchem.com/products/ipragliflozin-asp-1941.html

$$$$
CP2.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (108)
3458

>  <Formula> (108)
C92H120N24O26S

>  <MolWeight> (108)
2010.1474

>  <Cat> (108)
S8601

>  <Name> (108)
CP2

>  <Synonyms> (108)
N/A

>  <Target> (108)
KDM4C,KDM4A

>  <Form> (108)
free base

>  <CAS> (108)
No

>  <URL> (108)
http://www.selleckchem.com/products/cp2.html

$$$$
ACY-738.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (109)
3481

>  <Formula> (109)
C14H14N4O2

>  <MolWeight> (109)
270.28656

>  <Cat> (109)
S8648

>  <Name> (109)
ACY-738

>  <Synonyms> (109)
N/A

>  <Target> (109)
HDAC6

>  <Form> (109)
free base

>  <CAS> (109)
1375465-91-0

>  <URL> (109)
http://www.selleckchem.com/products/acy-738.html

$$$$

csChFnd80/10231911382D

  1  0  0  0  0  0  0  0  0  0999 V2000
   22.5250  -19.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (110)
3503

>  <Formula> (110)
R

>  <Cat> (110)
S5149

>  <Name> (110)
Soybean isoflavones

>  <Synonyms> (110)
N/A

>  <Target> (110)
Others

>  <CAS> (110)
No

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

$$$$
S3761 Eucalyptol.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (111)
3518

>  <Formula> (111)
C10H18O

>  <MolWeight> (111)
154.24932

>  <Cat> (111)
S3761

>  <Name> (111)
Eucalyptol

>  <Synonyms> (111)
1,8-cineol; 1,8-cineole|cajeputol; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cineol; cineole

>  <Target> (111)
Others

>  <Form> (111)
free base

>  <CAS> (111)
470-82-6

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

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (112)
3520

>  <Formula> (112)
C9H8O

>  <MolWeight> (112)
132.15922

>  <Cat> (112)
S3763

>  <Name> (112)
Cinnamaldehyde

>  <Synonyms> (112)
N/A

>  <Target> (112)
TRPA1

>  <Form> (112)
free base

>  <CAS> (112)
14371-10-9

>  <URL> (112)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
S3752 isoleucine.cdx
csChFnd80/10231911382D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (113)
3529

>  <Formula> (113)
C6H13NO2

>  <MolWeight> (113)
131.17292

>  <Cat> (113)
S3752

>  <Name> (113)
isoleucine

>  <Synonyms> (113)
Ile

>  <Target> (113)
Others

>  <Form> (113)
free base

>  <CAS> (113)
73-32-5

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

$$$$
S3753 L-Leucine.cdx
csChFnd80/10231911382D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    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  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (114)
3530

>  <Formula> (114)
C6H13NO2

>  <MolWeight> (114)
131.17292

>  <Cat> (114)
S3753

>  <Name> (114)
L-Leucine

>  <Synonyms> (114)
(S)-Leucine, Leu

>  <Target> (114)
Others

>  <Form> (114)
free base

>  <CAS> (114)
61-90-5

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

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/10231911382D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (115)
3535

>  <Formula> (115)
C30H26O13

>  <MolWeight> (115)
594.51964

>  <Cat> (115)
S5105

>  <Name> (115)
Proanthocyanidins

>  <Synonyms> (115)
condensed tannins

>  <Target> (115)
others

>  <Form> (115)
free base

>  <CAS> (115)
20347-71-1

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

$$$$
S5157 Thymol.cdx
csChFnd80/10231911382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (116)
3562

>  <Formula> (116)
C10H14O

>  <MolWeight> (116)
150.21756

>  <Cat> (116)
S5157

>  <Name> (116)
Thymol

>  <Synonyms> (116)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (116)
Others

>  <Form> (116)
free base

>  <CAS> (116)
89-83-8

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

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/10231911382D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0831    2.9610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3191    3.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8888    3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0831    1.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3401    5.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6321    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.9262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8888    5.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    5.4683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1179    5.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4657    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4654    3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371    6.7042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1179    7.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4548    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8528    8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496    8.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688    9.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    7.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932   10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5263   11.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   11.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   11.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9720   13.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0419   10.4964    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9504    4.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    2.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    2.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7608    3.3119    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   17.2400   10.5307    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.0321    5.4683    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 36  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 37  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 38  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
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 11 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 39  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 32 35  1  0  0  0  0
 11 42  1  6  0  0  0
A   40
?xH2O?
M  END
>  <Mol_ID> (117)
3570

>  <Formula> (117)
C26H44NNaO7RS

>  <MolWeight> (117)
537.68483

>  <Cat> (117)
S5130

>  <Name> (117)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (117)
Sodium taurocholate hydrate

>  <Target> (117)
Others

>  <Form> (117)
sodium salt, hydrate

>  <CAS> (117)
345909-26-4

>  <URL> (117)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/10231911382D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (118)
3619

>  <Formula> (118)
C25H39NO3

>  <MolWeight> (118)
401.58206

>  <Cat> (118)
S4930

>  <Name> (118)
Cetilistat

>  <Synonyms> (118)
ATL962

>  <Target> (118)
pancreatic lipase

>  <Form> (118)
free base

>  <CAS> (118)
282526-98-1

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

$$$$
SR-18292.cdx
csChFnd80/10231911382D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (119)
3656

>  <Formula> (119)
C23H30N2O2

>  <MolWeight> (119)
366.4965

>  <Cat> (119)
S8528

>  <Name> (119)
SR-18292

>  <Synonyms> (119)
N/A

>  <Target> (119)
Others

>  <Form> (119)
free base

>  <CAS> (119)
2095432-55-4

>  <URL> (119)
http://selleckchem.com/products/sr-18292.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/10231911382D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 12  2  1  0  0  0  0
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 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
  7 18  1  0  0  0  0
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 10  8  1  0  0  0  0
 20  8  2  0  0  0  0
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M  END
>  <Mol_ID> (120)
3668

>  <Formula> (120)
C16H15F6N5O

>  <MolWeight> (120)
407.3136192

>  <Cat> (120)
S5079

>  <Name> (120)
Sitagliptin

>  <Synonyms> (120)
MK-0431

>  <Target> (120)
DPP-4

>  <Form> (120)
free base

>  <CAS> (120)
486460-32-6

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

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/10231911382D

 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
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M  END
>  <Mol_ID> (121)
3676

>  <Formula> (121)
C19H14ClNO4

>  <MolWeight> (121)
355.77176

>  <Cat> (121)
S5249

>  <Name> (121)
Coptisine chloride

>  <Synonyms> (121)
Q-100696, NSC-119754

>  <Target> (121)
Others

>  <Form> (121)
chloride 

>  <CAS> (121)
6020-18-4

>  <URL> (121)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
kira6.cdx
csChFnd80/10231911382D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (122)
3681

>  <Formula> (122)
C28H25F3N6O

>  <MolWeight> (122)
518.5329096

>  <Cat> (122)
S8658

>  <Name> (122)
kira6

>  <Synonyms> (122)
N/A

>  <Target> (122)
Others

>  <CAS> (122)
1589527-65-0

>  <URL> (122)
http://selleckchem.com/products/kira6.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (123)
3997

>  <Formula> (123)
C24H35ClO9

>  <MolWeight> (123)
502.9823

>  <Cat> (123)
S5566

>  <Name> (123)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (123)
N/A

>  <Target> (123)
SGLT

>  <Form> (123)
monohydrate

>  <CAS> (123)
960404-48-2

>  <URL> (123)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (124)
4037

>  <Formula> (124)
C20H18O6

>  <MolWeight> (124)
354.35332

>  <Cat> (124)
S3934

>  <Name> (124)
Acetyl Resveratrol

>  <Synonyms> (124)
N/A

>  <Target> (124)
Sirt12

>  <Form> (124)
free base

>  <CAS> (124)
42206-94-0

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

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/10231911382D

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M  END
>  <Mol_ID> (125)
4070

>  <Formula> (125)
C22H25ClO7

>  <MolWeight> (125)
436.8827

>  <Cat> (125)
S5413

>  <Name> (125)
Ertugliflozin

>  <Synonyms> (125)
PF-04971729?

>  <Target> (125)
SGLT2

>  <Form> (125)
free base

>  <CAS> (125)
1210344-57-2

>  <URL> (125)
http://selleckchem.com/products/.html

$$$$
S5620 NSI-189.cdx
csChFnd80/10231911382D

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  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (126)
4094

>  <Formula> (126)
C22H30N4O

>  <MolWeight> (126)
366.4998

>  <Cat> (126)
S5620

>  <Name> (126)
NSI-189

>  <Form> (126)
free base

>  <CAS> (126)
1270138-40-3

$$$$
S9343 Sequoyitol.cdx
csChFnd80/10231911382D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (127)
4134

>  <Formula> (127)
C7H14O6

>  <MolWeight> (127)
194.18246

>  <Cat> (127)
S9343

>  <Name> (127)
Sequoyitol

>  <Form> (127)
free base

>  <CAS> (127)
523-92-2

$$$$
S9072 Sweroside.cdx
csChFnd80/10231911382D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
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 12  5  1  0  0  0  0
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 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 23  8  1  0  0  0  0
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 25 24  1  0  0  0  0
M  END
>  <Mol_ID> (128)
4254

>  <Formula> (128)
C16H22O9

>  <MolWeight> (128)
358.34048

>  <Cat> (128)
S9072

>  <Name> (128)
Sweroside

>  <Form> (128)
free base

>  <CAS> (128)
14215-86-2

$$$$
S9110 Morin.cdx
csChFnd80/10231911382D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 14  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (129)
4292

>  <Formula> (129)
C15H10O7

>  <MolWeight> (129)
302.2357

>  <Cat> (129)
S9110

>  <Name> (129)
Morin

>  <Form> (129)
free base

>  <CAS> (129)
480-16-0

$$$$
S9133 Chicoric acid.cdx
csChFnd80/10231911382D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   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
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (130)
4314

>  <Formula> (130)
C22H18O12

>  <MolWeight> (130)
474.37112

>  <Cat> (130)
S9133

>  <Name> (130)
Chicoric acid

>  <Form> (130)
free base

>  <CAS> (130)
70831-56-0

$$$$
S9170 Engeletin.cdx
csChFnd80/10231911382D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 24 29  1  6  0  0  0
M  END
>  <Mol_ID> (131)
4350

>  <Formula> (131)
C21H22O10

>  <MolWeight> (131)
434.39338

>  <Cat> (131)
S9170

>  <Name> (131)
Engeletin

>  <Form> (131)
free base

>  <CAS> (131)
572-31-6

$$$$
S9277 Alisol A.cdx
csChFnd80/10231911382D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    6.0841    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6791    6.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046    2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3529    7.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1556    3.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    8.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144    5.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    2.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    0.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6839    4.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  9  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  2 24  1  6  0  0  0
  5  2  1  0  0  0  0
 12  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  7  4  1  0  0  0  0
 13  4  1  0  0  0  0
  4 25  1  1  0  0  0
  5 10  1  0  0  0  0
  5 35  1  1  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7 36  1  6  0  0  0
  7 18  1  0  0  0  0
 31  8  1  0  0  0  0
 32  8  1  0  0  0  0
  8 14  1  0  0  0  0
 10  9  1  0  0  0  0
 10 26  1  1  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 22 13  1  0  0  0  0
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 16 33  1  6  0  0  0
 17 19  1  0  0  0  0
 21 17  1  0  0  0  0
 17 28  1  1  0  0  0
 19 20  1  0  0  0  0
 19 29  1  1  0  0  0
 30 21  1  0  0  0  0
 34 21  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (132)
4452

>  <Formula> (132)
C30H50O5

>  <MolWeight> (132)
490.715

>  <Cat> (132)
S9277

>  <Name> (132)
Alisol A

>  <Form> (132)
free base

>  <CAS> (132)
19885-10-0

$$$$
S5387 D-Tagatose.cdx
csChFnd80/10231911382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (133)
4558

>  <Formula> (133)
C6H12O6

>  <MolWeight> (133)
180.15588

>  <Cat> (133)
S5387

>  <Name> (133)
D-Tagatose

>  <Target> (133)
Others

>  <Form> (133)
free base

>  <CAS> (133)
87-81-0 

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

$$$$
S9040 Maslinic acid.cdx
csChFnd80/10231911382D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (134)
4605

>  <Formula> (134)
C30H48O4

>  <MolWeight> (134)
472.69972

>  <Cat> (134)
S9040

>  <Name> (134)
Maslinic acid

>  <Form> (134)
free base

>  <CAS> (134)
4373-41-5

$$$$
S5717 Acetohexamide.cdx
csChFnd80/10231911382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (135)
4670

>  <Formula> (135)
C15H20N2O4S

>  <MolWeight> (135)
324.3953

>  <Cat> (135)
S5717

>  <Name> (135)
Acetohexamide

>  <Synonyms> (135)
N/A

>  <Target> (135)
Others

>  <Form> (135)
free base

>  <CAS> (135)
968-81-0

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

$$$$

csChFnd80/10231911382D

 49 54  0  0  0  0  0  0  0  0999 V2000
    9.5584    8.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7694   10.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.0051    8.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    6.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051   10.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0722   12.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    9.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  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 44  1  1  0  0  0
  6  8  1  0  0  0  0
  8 14  1  6  0  0  0
  8 15  1  1  0  0  0
 10 16  2  0  0  0  0
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 11 17  1  0  0  0  0
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 29 31  1  0  0  0  0
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 30 32  1  0  0  0  0
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 35 39  1  0  0  0  0
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 45 48  2  0  0  0  0
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M  END
>  <Mol_ID> (136)
4683

>  <Formula> (136)
C33H44BrN5O8S

>  <MolWeight> (136)
750.70016

>  <Cat> (136)
S4309

>  <Name> (136)
Bromocriptine Mesylate

>  <Synonyms> (136)
N/A

>  <Target> (136)
Others

>  <Form> (136)
Mesylate

>  <CAS> (136)
22260-51-1

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

$$$$

csChFnd80/10231911382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4858    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8521    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6337    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (137)
4714

>  <Formula> (137)
C6H12O6

>  <MolWeight> (137)
180.15588

>  <Cat> (137)
S5176

>  <Name> (137)
Fructose

>  <Synonyms> (137)
Fruit sugar, levulose, D-fructofuranose, D-fructose, D-arabino-hexulose

>  <Target> (137)
Others

>  <Form> (137)
Free Base

>  <CAS> (137)
57-48-7

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

$$$$

csChFnd80/10231911382D

 63 68  0  0  0  0  0  0  0  0999 V2000
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    6.0496   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3646    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17  9  1  0  0  0  0
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M  END
>  <Mol_ID> (138)
4875

>  <Formula> (138)
C48H52F2O11S2

>  <MolWeight> (138)
907.0466864

>  <Cat> (138)
S5901

>  <Name> (138)
Canagliflozin hemihydrate

>  <Synonyms> (138)
N/A

>  <Target> (138)
SGLT

>  <Form> (138)
hemihydrate

>  <CAS> (138)
928672-86-0

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

$$$$

csChFnd80/10231911382D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
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 21 16  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (139)
4942

>  <Formula> (139)
C19H15ClN2O4S2

>  <MolWeight> (139)
434.9164

>  <Cat> (139)
S8770

>  <Name> (139)
Lanifibranor(IVA-337)

>  <Synonyms> (139)
N/A

>  <Target> (139)
PPAR

>  <Form> (139)
Free Base

>  <CAS> (139)
927961-18-0

>  <URL> (139)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/10231911382D

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    7.3036    6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    4.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2811    4.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6420    4.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4316    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5086    6.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7159    6.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466    2.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8545    4.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0669    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363    4.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.6977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9435    5.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    8.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2131    4.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5080    4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309    4.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9390    6.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1644    6.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7287    9.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9420    8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617    5.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    5.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444    4.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    4.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    9.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   10.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388    5.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    3.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9 19  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14 17  1  0  0  0  0
  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
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  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
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 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
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  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (140)
4996

>  <Formula> (140)
C30H48O6

>  <MolWeight> (140)
504.69852

>  <Cat> (140)
S9502

>  <Name> (140)
Madecassic acid

>  <Synonyms> (140)
Brahmic acid

>  <Target> (140)
Immunology & Inflamm

>  <Form> (140)
Free Base

>  <CAS> (140)
2438-80-4

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

$$$$
