
csChFnd80/03021816102D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   15.1250   -7.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8397   -8.2583    0.0000 O   0  0  0  0  0  0  0  0  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
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  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
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 14  1  1  0  0  0  0
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M  END
>  <Mol_ID> (1)
54

>  <Formula> (1)
C19H21FN3O5P

>  <MolWeight> (1)
421.3593042

>  <Item Name> (1)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Catalog Number> (1)
S1098

>  <Synonyms> (1)
AG-014447

>  <Target> (1)
PARP

>  <Form> (1)
Phosphate

>  <URL> (1)
http://www.selleckchem.com/products/AG-014699.html

>  <CAS Number> (1)
459868-92-9

>  <ALogP> (1)
2.49

>  <HBA_Count> (1)
1

>  <HBD_Count> (1)
3

>  <Num_RotatableBonds> (1)
3

$$$$
Streptozocin.cdx
csChFnd80/03021816102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    1.4024    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
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  2  9  1  1  0  0  0
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 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2)
206

>  <Formula> (2)
C8H15N3O7

>  <MolWeight> (2)
265.2206

>  <Item Name> (2)
Streptozotocin (STZ)

>  <Catalog Number> (2)
S1312

>  <Synonyms> (2)
Streptozocin, Zanosar, STZ

>  <Target> (2)
DNA alkylator

>  <Form> (2)
Free Base

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

>  <CAS Number> (2)
18883-66-4

>  <ALogP> (2)
-2.285

>  <HBA_Count> (2)
3

>  <HBD_Count> (2)
4

>  <Num_RotatableBonds> (2)
3

$$$$
Glimepiride.cdx
csChFnd80/03021816102D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 17 12  1  0  0  0  0
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  2 21  1  0  0  0  0
 22 23  1  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> (3)
221

>  <Formula> (3)
C24H34N4O5S

>  <MolWeight> (3)
490.61556

>  <Item Name> (3)
Glimepiride

>  <Catalog Number> (3)
S1344

>  <Synonyms> (3)
Amaryl, Glista OD

>  <Target> (3)
DPP-4

>  <Form> (3)
Free Base

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

>  <CAS Number> (3)
93479-97-1

>  <ALogP> (3)
3.781

>  <HBA_Count> (3)
5

>  <HBD_Count> (3)
3

>  <Num_RotatableBonds> (3)
7

$$$$
resveratrol.cdx
csChFnd80/03021816102D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (4)
246

>  <Formula> (4)
C14H12O3

>  <MolWeight> (4)
228.24328

>  <Item Name> (4)
Resveratrol

>  <Catalog Number> (4)
S1396

>  <Synonyms> (4)
N/A

>  <Target> (4)
Sirtuin

>  <Form> (4)
Free Base

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

>  <CAS Number> (4)
501-36-0

>  <ALogP> (4)
3.09

>  <HBA_Count> (4)
0

>  <HBD_Count> (4)
3

>  <Num_RotatableBonds> (4)
2

$$$$
Repaglinide.cdx
csChFnd80/03021816102D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (5)
262

>  <Formula> (5)
C27H36N2O4

>  <MolWeight> (5)
452.58574

>  <Item Name> (5)
Repaglinide

>  <Catalog Number> (5)
S1426

>  <Synonyms> (5)
Prandin, GlucoNorm, NovoNorm

>  <Target> (5)
Potassium Channel

>  <Form> (5)
Free Base

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

>  <CAS Number> (5)
135062-02-1

>  <ALogP> (5)
5.307

>  <HBA_Count> (5)
3

>  <HBD_Count> (5)
1

>  <Num_RotatableBonds> (5)
10

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/03021816102D

 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
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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 18  1  0  0  0  0
 18  1  1  1  0  0  0
 20 24  1  1  0  0  0
 22 25  1  1  0  0  0
 21 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (6)
327

>  <Formula> (6)
C21H25ClO6

>  <MolWeight> (6)
408.8726

>  <Item Name> (6)
Dapagliflozin

>  <Catalog Number> (6)
S1548

>  <Synonyms> (6)
BMS-512148

>  <Target> (6)
SGLT

>  <Form> (6)
Free Base

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

>  <CAS Number> (6)
461432-26-8

>  <ALogP> (6)
2.409

>  <HBA_Count> (6)
2

>  <HBD_Count> (6)
4

>  <Num_RotatableBonds> (6)
6

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/03021816102D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (7)
374

>  <Formula> (7)
C5H4N4NaO+

>  <MolWeight> (7)
159.10123

>  <Item Name> (7)
Allopurinol Sodium (Aloprim)

>  <Catalog Number> (7)
S1631

>  <Synonyms> (7)
Lopurin, Zyloprim, Aloprim

>  <Target> (7)
Others

>  <Form> (7)
Sodium Salt

>  <URL> (7)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

>  <CAS Number> (7)
17795-21-0

>  <ALogP> (7)
-0.681

>  <HBA_Count> (7)
3

>  <HBD_Count> (7)
2

>  <Num_RotatableBonds> (7)
0

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/03021816102D

 31 33  0  0  0  0  0  0  0  0999 V2000
    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  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
    7.2578    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   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
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   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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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  4 20  1  0  0  0  0
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 26 27  1  0  0  0  0
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 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> (8)
421

>  <Formula> (8)
C21H27N5O4S

>  <MolWeight> (8)
445.53518

>  <Item Name> (8)
Glipizide (Glucotrol)

>  <Catalog Number> (8)
S1715

>  <Synonyms> (8)
Glucotrol XL

>  <Target> (8)
Others

>  <Form> (8)
Free Base

>  <URL> (8)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

>  <CAS Number> (8)
29094-61-9

>  <ALogP> (8)
1.902

>  <HBA_Count> (8)
6

>  <HBD_Count> (8)
3

>  <Num_RotatableBonds> (8)
7

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/03021816102D

 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
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   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
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 23 25  2  0  0  0  0
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 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> (9)
422

>  <Formula> (9)
C23H28ClN3O5S

>  <MolWeight> (9)
494.00352

>  <Item Name> (9)
Glyburide (Glibenclamide)

>  <Catalog Number> (9)
S1716

>  <Synonyms> (9)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide

>  <Target> (9)
Potassium Channel

>  <Form> (9)
Free Base

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

>  <CAS Number> (9)
10238-21-8

>  <ALogP> (9)
4.14

>  <HBA_Count> (9)
5

>  <HBD_Count> (9)
3

>  <Num_RotatableBonds> (9)
8

$$$$
GSK 1292263.cdx
csChFnd80/03021816102D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.0436    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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535

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N/A

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GPR

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Free Base

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1032823-75-8

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0

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7

$$$$
nateglinide.cdx
csChFnd80/03021816102D

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>  <Mol_ID> (11)
680

>  <Formula> (11)
C19H27NO3

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317.42258

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Nateglinide (Starlix)

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S2489

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Starlix

>  <Target> (11)
Potassium Channel

>  <Form> (11)
Free Base

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105816-04-4

>  <ALogP> (11)
3.981

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6

$$$$
Phenformin hydrochloride.cdx
csChFnd80/03021816102D

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>  <Mol_ID> (12)
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S2542

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N/A

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AMPK

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Hydrochloride

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834-28-6

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1.339

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3

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6

$$$$
Linagliptin.cdx
csChFnd80/03021816102D

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820

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C25H28N8O2

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472.54222

>  <Item Name> (13)
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S3031

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N/A

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DPP-4

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Free Base

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668270-12-0

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$$$$
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csChFnd80/03021816102D

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C8H17NO5

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Free Base

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72432-03-2

>  <ALogP> (14)
-2.444

>  <HBA_Count> (14)
0

>  <HBD_Count> (14)
5

>  <Num_RotatableBonds> (14)
3

$$$$
Gliclazide.cdx
csChFnd80/03021816102D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (15)
876

>  <Formula> (15)
C15H21N3O3S

>  <MolWeight> (15)
323.41054

>  <Item Name> (15)
Gliclazide (Diamicron)

>  <Catalog Number> (15)
S2601

>  <Synonyms> (15)
N/A

>  <Target> (15)
Potassium Channel

>  <Form> (15)
Free Base

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

>  <CAS Number> (15)
21187-98-4

>  <ALogP> (15)
1.905

>  <HBA_Count> (15)
3

>  <HBD_Count> (15)
2

>  <Num_RotatableBonds> (15)
3

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/03021816102D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 17 12  1  0  0  0  0
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 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (16)
894

>  <Formula> (16)
C19H21ClN2O3S

>  <MolWeight> (16)
392.89964

>  <Item Name> (16)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (16)
S2046

>  <Synonyms> (16)
N/A

>  <Target> (16)
P450 (e.g. CYP17)

>  <Form> (16)
Hydrochloride

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

>  <CAS Number> (16)
112529-15-4

>  <ALogP> (16)
4.289

>  <HBA_Count> (16)
4

>  <HBD_Count> (16)
1

>  <Num_RotatableBonds> (16)
7

$$$$

csChFnd80/03021816102D

 75 80  0  0  0  0  0  0  0  0999 V2000
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   13.7118   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (17)
898

>  <Formula> (17)
C58H66O15S2

>  <MolWeight> (17)
1067.26564

>  <Item Name> (17)
TAK-875

>  <Catalog Number> (17)
S2637

>  <Synonyms> (17)
N/A

>  <Target> (17)
GPR

>  <Form> (17)
Hydrate

>  <URL> (17)
http://www.selleckchem.com/products/tak-875.html

>  <CAS Number> (17)
1374598-80-7

>  <ALogP> (17)
9.968

>  <HBA_Count> (17)
12

>  <HBD_Count> (17)
0

>  <Num_RotatableBonds> (17)
22

$$$$
Canagliflozin.cdx
csChFnd80/03021816102D

 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
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M  END
>  <Mol_ID> (18)
925

>  <Formula> (18)
C24H25FO5S

>  <MolWeight> (18)
444.5157032

>  <Item Name> (18)
Canagliflozin

>  <Catalog Number> (18)
S2760

>  <Synonyms> (18)
N/A

>  <Target> (18)
SGLT

>  <Form> (18)
Free Base

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

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

>  <ALogP> (18)
3.446

>  <HBA_Count> (18)
1

>  <HBD_Count> (18)
4

>  <Num_RotatableBonds> (18)
5

$$$$
vildagliptin.cdx
csChFnd80/03021816102D

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M  END
>  <Mol_ID> (19)
968

>  <Formula> (19)
C17H25N3O2

>  <MolWeight> (19)
303.3993

>  <Item Name> (19)
Vildagliptin (LAF-237)

>  <Catalog Number> (19)
S3033

>  <Synonyms> (19)
Galvus

>  <Target> (19)
DPP-4

>  <Form> (19)
Free Base

>  <URL> (19)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

>  <CAS Number> (19)
274901-16-5

>  <ALogP> (19)
0.179

>  <HBA_Count> (19)
1

>  <HBD_Count> (19)
1

>  <Num_RotatableBonds> (19)
3

$$$$
Acarbose.cdx
csChFnd80/03021816102D

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M  END
>  <Mol_ID> (20)
984

>  <Formula> (20)
C25H43NO18

>  <MolWeight> (20)
645.60482

>  <Item Name> (20)
Acarbose

>  <Catalog Number> (20)
S1271

>  <Synonyms> (20)
Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (20)
Others

>  <Form> (20)
Free Base

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

>  <CAS Number> (20)
56180-94-0

>  <ALogP> (20)
-6.839

>  <HBA_Count> (20)
5

>  <HBD_Count> (20)
13

>  <Num_RotatableBonds> (20)
9

$$$$
Gliquidone.cdx
csChFnd80/03021816102D

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M  END
>  <Mol_ID> (21)
996

>  <Formula> (21)
C27H33N3O6S

>  <MolWeight> (21)
527.63242

>  <Item Name> (21)
Gliquidone

>  <Catalog Number> (21)
S3151

>  <Synonyms> (21)
Glurenorm

>  <Target> (21)
Potassium Channel

>  <Form> (21)
Free Base

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

>  <CAS Number> (21)
33342-05-1

>  <ALogP> (21)
4.214

>  <HBA_Count> (21)
6

>  <HBD_Count> (21)
2

>  <Num_RotatableBonds> (21)
7

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/03021816102D

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M  END
>  <Mol_ID> (22)
1151

>  <Formula> (22)
C18H20ClN3O3S

>  <MolWeight> (22)
393.8877

>  <Item Name> (22)
Rosiglitazone HCl

>  <Catalog Number> (22)
S2075

>  <Synonyms> (22)
N/A

>  <Target> (22)
PPAR

>  <Form> (22)
HCl

>  <URL> (22)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

>  <CAS Number> (22)
302543-62-0

>  <ALogP> (22)
3.65

>  <HBA_Count> (22)
4

>  <HBD_Count> (22)
1

>  <Num_RotatableBonds> (22)
7

$$$$
PF-04620110.cdx
csChFnd80/03021816102D

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M  END
>  <Mol_ID> (23)
1724

>  <Formula> (23)
C21H24N4O4

>  <MolWeight> (23)
396.43966

>  <Item Name> (23)
PF-04620110

>  <Catalog Number> (23)
S7192

>  <Synonyms> (23)
N/A

>  <Target> (23)
Transferase

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/pf-04620110.html

>  <CAS Number> (23)
1109276-89-2

>  <ALogP> (23)
2.797

>  <HBA_Count> (23)
5

>  <HBD_Count> (23)
1

>  <Num_RotatableBonds> (23)
4

$$$$
S4002.cdx
csChFnd80/03021816102D

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M  END
>  <Mol_ID> (24)
1975

>  <Formula> (24)
C16H20F6N5O6P

>  <MolWeight> (24)
523.3240802

>  <Item Name> (24)
Sitagliptin phosphate monohydrate

>  <Catalog Number> (24)
S4002

>  <Synonyms> (24)
MK-0431

>  <Target> (24)
DPP-4

>  <Form> (24)
 phosphate &monohydrate

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

>  <CAS Number> (24)
654671-77-9

>  <ALogP> (24)
1.254

>  <HBA_Count> (24)
3

>  <HBD_Count> (24)
1

>  <Num_RotatableBonds> (24)
5

$$$$
MK-8245.cdx
csChFnd80/03021816102D

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Dehydrogenase

>  <Form> (25)
Free Base

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http://www.selleckchem.com/products/mk-8245.html

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1030612-90-8

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2.991

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7

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0

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6

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csChFnd80/03021816102D

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Lisinopril (Zestril)

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Prinivil

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RAAS

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Free Base

>  <URL> (26)
http://www.selleckchem.com/products/lisinopril-zestril.html

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83915-83-7

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-3.673

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3

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2

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12

$$$$
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csChFnd80/03021816102D

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DPP-4

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free base
free base

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http://www.selleckchem.com/products/omarigliptin-mk-3102.html

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1226781-44-7

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$$$$
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232233  1  0  0  0  0
M  END
>  <Mol_ID> (28)
2939

>  <Formula> (28)
C148H224N40O45

>  <MolWeight> (28)
3283.60316

>  <Item Name> (28)
Albiglutide

>  <Catalog Number> (28)
S3734

>  <Synonyms> (28)
N/A

>  <Target> (28)
GLP-1R

>  <Form> (28)
free base

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

>  <CAS Number> (28)
782500-75-8

>  <ALogP> (28)
-19.687

>  <HBA_Count> (28)
36

>  <HBD_Count> (28)
44

>  <Num_RotatableBonds> (28)
109

$$$$
>  <Mol_ID> (29)
2956

>  <Item Name> (29)
Pramlintide Acetate

>  <Catalog Number> (29)
P1063

>  <Form> (29)
Acetate

>  <CAS Number> (29)
151126-32-8

$$$$
