
csChFnd80/05221715532D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  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)
59

>  <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
csChFnd80/05221715532D

 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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  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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  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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  3 11  1  6  0  0  0
 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)
219

>  <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

>  <Name> (2)
Streptozocin.cdx

$$$$
Glimepiride.cdx
csChFnd80/05221715532D

 34 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 17 12  1  0  0  0  0
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 29 33  2  0  0  0  0
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M  END
>  <Mol_ID> (3)
234

>  <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

>  <Name> (3)
Glimepiride.cdx

$$$$
resveratrol.cdx
csChFnd80/05221715532D

 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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  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)
262

>  <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

>  <Name> (4)
resveratrol.cdx

$$$$
Repaglinide.cdx
csChFnd80/05221715532D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (5)
278

>  <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

>  <Name> (5)
Repaglinide.cdx

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/05221715532D

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M  END
>  <Mol_ID> (6)
347

>  <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

>  <Name> (6)
Dapagliflozin (BMS-512148).cdx

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/05221715532D

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M  END
>  <Mol_ID> (7)
396

>  <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

>  <Name> (7)
ALOPRIM (allopurinol sodium).cdx

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/05221715532D

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M  END
>  <Mol_ID> (8)
445

>  <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

>  <Name> (8)
GLIPIZIDE (glipizide).cdx

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/05221715532D

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>  <Mol_ID> (9)
446

>  <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

>  <Name> (9)
GLYBURIDE (glyburide).cdx

$$$$
GSK 1292263.cdx
csChFnd80/05221715532D

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M  END
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566

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C23H28N4O4S

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GSK1292263

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N/A

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GPR

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Free Base

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http://www.selleckchem.com/products/GSK1292263.html

>  <CAS Number> (10)
1032823-75-8

>  <ALogP> (10)
3.893

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7

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0

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>  <Name> (10)
GSK 1292263.cdx

$$$$
Manidipine HCl.cdx
csChFnd80/05221715532D

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>  <Mol_ID> (11)
711

>  <Formula> (11)
C35H40Cl2N4O6

>  <MolWeight> (11)
683.6213

>  <Item Name> (11)
Manidipine dihydrochloride (CV-4093)

>  <Catalog Number> (11)
S2482

>  <Synonyms> (11)
N/A

>  <Target> (11)
Calcium Channel

>  <Form> (11)
Dihydrochloride

>  <URL> (11)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

>  <CAS Number> (11)
89226-75-5

>  <ALogP> (11)
5.822

>  <HBA_Count> (11)
4

>  <HBD_Count> (11)
1

>  <Num_RotatableBonds> (11)
12

>  <Name> (11)
Manidipine HCl.cdx

$$$$
nateglinide.cdx
csChFnd80/05221715532D

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M  END
>  <Mol_ID> (12)
716

>  <Formula> (12)
C19H27NO3

>  <MolWeight> (12)
317.42258

>  <Item Name> (12)
Nateglinide (Starlix)

>  <Catalog Number> (12)
S2489

>  <Synonyms> (12)
Starlix

>  <Target> (12)
Potassium Channel

>  <Form> (12)
Free Base

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

>  <CAS Number> (12)
105816-04-4

>  <ALogP> (12)
3.981

>  <HBA_Count> (12)
2

>  <HBD_Count> (12)
1

>  <Num_RotatableBonds> (12)
6

>  <Name> (12)
nateglinide.cdx

$$$$
Rosiglitazone maleate.cdx
csChFnd80/05221715532D

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PPAR

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AMPK

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csChFnd80/05221715532D

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C18H19N3O3S

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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

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Rosiglitazone.cdx

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csChFnd80/05221715532D

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M  END
>  <Mol_ID> (18)
912

>  <Formula> (18)
C19H20N2O3S

>  <MolWeight> (18)
356.4387

>  <Item Name> (18)
Pioglitazone (Actos)

>  <Catalog Number> (18)
S2590

>  <Synonyms> (18)
N/A

>  <Target> (18)
PPAR

>  <Form> (18)
Free Base

>  <URL> (18)
http://www.selleckchem.com/products/pioglitazone-actos.html

>  <CAS Number> (18)
111025-46-8

>  <ALogP> (18)
3.907

>  <HBA_Count> (18)
4

>  <HBD_Count> (18)
1

>  <Num_RotatableBonds> (18)
7

>  <Name> (18)
Pioglitazone.cdx

$$$$
Gliclazide.cdx
csChFnd80/05221715532D

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M  END
>  <Mol_ID> (19)
923

>  <Formula> (19)
C15H21N3O3S

>  <MolWeight> (19)
323.41054

>  <Item Name> (19)
Gliclazide (Diamicron)

>  <Catalog Number> (19)
S2601

>  <Synonyms> (19)
N/A

>  <Target> (19)
Potassium Channel

>  <Form> (19)
Free Base

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

>  <CAS Number> (19)
21187-98-4

>  <ALogP> (19)
1.905

>  <HBA_Count> (19)
3

>  <HBD_Count> (19)
2

>  <Num_RotatableBonds> (19)
3

>  <Name> (19)
Gliclazide.cdx

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/05221715532D

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M  END
>  <Mol_ID> (20)
942

>  <Formula> (20)
C19H21ClN2O3S

>  <MolWeight> (20)
392.89964

>  <Item Name> (20)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (20)
S2046

>  <Synonyms> (20)
N/A

>  <Target> (20)
P450 (e.g. CYP17)

>  <Form> (20)
Hydrochloride

>  <URL> (20)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (20)
112529-15-4

>  <ALogP> (20)
4.289

>  <HBA_Count> (20)
4

>  <HBD_Count> (20)
1

>  <Num_RotatableBonds> (20)
7

>  <Name> (20)
Pioglitazone hydrochloride.cdx

$$$$

csChFnd80/05221715532D

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946

>  <Formula> (21)
C58H66O15S2

>  <MolWeight> (21)
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TAK-875

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S2637

>  <Synonyms> (21)
N/A

>  <Target> (21)
GPR

>  <Form> (21)
Hydrate

>  <URL> (21)
http://www.selleckchem.com/products/tak-875.html

>  <CAS Number> (21)
1374598-80-7

>  <ALogP> (21)
9.968

>  <HBA_Count> (21)
12

>  <HBD_Count> (21)
0

>  <Num_RotatableBonds> (21)
22

$$$$
Canagliflozin.cdx
csChFnd80/05221715532D

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M  END
>  <Mol_ID> (22)
975

>  <Formula> (22)
C24H25FO5S

>  <MolWeight> (22)
444.5157032

>  <Item Name> (22)
Canagliflozin

>  <Catalog Number> (22)
S2760

>  <Synonyms> (22)
N/A

>  <Target> (22)
SGLT

>  <Form> (22)
Free Base

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

>  <CAS Number> (22)
842133-18-0

>  <ALogP> (22)
3.446

>  <HBA_Count> (22)
1

>  <HBD_Count> (22)
4

>  <Num_RotatableBonds> (22)
5

>  <Name> (22)
Canagliflozin.cdx

$$$$
vildagliptin.cdx
csChFnd80/05221715532D

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M  END
>  <Mol_ID> (23)
1021

>  <Formula> (23)
C17H25N3O2

>  <MolWeight> (23)
303.3993

>  <Item Name> (23)
Vildagliptin (LAF-237)

>  <Catalog Number> (23)
S3033

>  <Synonyms> (23)
Galvus

>  <Target> (23)
DPP-4

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

>  <CAS Number> (23)
274901-16-5

>  <ALogP> (23)
0.179

>  <HBA_Count> (23)
1

>  <HBD_Count> (23)
1

>  <Num_RotatableBonds> (23)
3

>  <Name> (23)
vildagliptin.cdx

$$$$
Acarbose.cdx
csChFnd80/05221715532D

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>  <Mol_ID> (24)
1038

>  <Formula> (24)
C25H43NO18

>  <MolWeight> (24)
645.60482

>  <Item Name> (24)
Acarbose

>  <Catalog Number> (24)
S1271

>  <Synonyms> (24)
Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (24)
Others

>  <Form> (24)
Free Base

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

>  <CAS Number> (24)
56180-94-0

>  <ALogP> (24)
-6.839

>  <HBA_Count> (24)
5

>  <HBD_Count> (24)
13

>  <Num_RotatableBonds> (24)
9

>  <Name> (24)
Acarbose.cdx

$$$$
Gliquidone.cdx
csChFnd80/05221715532D

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M  END
>  <Mol_ID> (25)
1052

>  <Formula> (25)
C27H33N3O6S

>  <MolWeight> (25)
527.63242

>  <Item Name> (25)
Gliquidone

>  <Catalog Number> (25)
S3151

>  <Synonyms> (25)
Glurenorm

>  <Target> (25)
Potassium Channel

>  <Form> (25)
Free Base

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

>  <CAS Number> (25)
33342-05-1

>  <ALogP> (25)
4.214

>  <HBA_Count> (25)
6

>  <HBD_Count> (25)
2

>  <Num_RotatableBonds> (25)
7

>  <Name> (25)
Gliquidone.cdx

$$$$

csChFnd80/05221715532D

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M  END
>  <Mol_ID> (26)
1190

>  <Formula> (26)
C18H25N3O2

>  <MolWeight> (26)
315.41

>  <Item Name> (26)
Saxagliptin (BMS-477118,Onglyza)

>  <Catalog Number> (26)
S1540

>  <Synonyms> (26)
N/A

>  <Target> (26)
DPP-4

>  <Form> (26)
Free Base

>  <URL> (26)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

>  <CAS Number> (26)
361442-04-8

>  <ALogP> (26)
0.275

>  <HBA_Count> (26)
1

>  <HBD_Count> (26)
1

>  <Num_RotatableBonds> (26)
2

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/05221715532D

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M  END
>  <Mol_ID> (27)
1211

>  <Formula> (27)
C18H20ClN3O3S

>  <MolWeight> (27)
393.8877

>  <Item Name> (27)
Rosiglitazone HCl

>  <Catalog Number> (27)
S2075

>  <Synonyms> (27)
N/A

>  <Target> (27)
PPAR

>  <Form> (27)
HCl

>  <URL> (27)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

>  <CAS Number> (27)
302543-62-0

>  <ALogP> (27)
3.65

>  <HBA_Count> (27)
4

>  <HBD_Count> (27)
1

>  <Num_RotatableBonds> (27)
7

>  <Name> (27)
Rosiglitazone hydrochloride.cdx

$$$$
Bosentan.cdx
csChFnd80/05221715532D

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M  END
>  <Mol_ID> (28)
1569

>  <Formula> (28)
C27H29N5O6S

>  <MolWeight> (28)
551.61406

>  <Item Name> (28)
Bosentan

>  <Catalog Number> (28)
S4220

>  <Synonyms> (28)
N/A

>  <Target> (28)
Endothelin Receptor

>  <Form> (28)
Free Base

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

>  <CAS Number> (28)
147536-97-8

>  <ALogP> (28)
3.948

>  <HBA_Count> (28)
9

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2

>  <Num_RotatableBonds> (28)
11

>  <Name> (28)
Bosentan.cdx

$$$$
PF-04620110.cdx
csChFnd80/05221715532D

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 phosphate &monohydrate

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    6.0496    4.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    2.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6316    1.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6316    3.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268    1.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9982    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0933    0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0941    2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6349    2.8350    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  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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 15  1  0  0  0  0
M  END
>  <Mol_ID> (33)
2284

>  <Formula> (33)
C14H21N3O3S

>  <MolWeight> (33)
311.39984

>  <Item Name> (33)
tolazamide

>  <Catalog Number> (33)
S4356

>  <Synonyms> (33)
N/A

>  <Target> (33)
Others

>  <Form> (33)
Free Base

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

>  <CAS Number> (33)
1156-19-0

>  <ALogP> (33)
2.094

>  <HBA_Count> (33)
3

>  <HBD_Count> (33)
2

>  <Num_RotatableBonds> (33)
3

>  <Name> (33)
tolazamide.cdx

$$$$
