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STA-4783

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HSP

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488832-69-5

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csChFnd80/03021816142D

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HSP

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747412-49-3

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$$$$
LY315920.cdx
csChFnd80/03021816142D

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$$$$
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csChFnd80/03021816142D

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$$$$
untitled.cdx
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   10.6532   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (5)
78

>  <Formula> (5)
C31H43N3O8

>  <MolWeight> (5)
585.68842

>  <Item Name> (5)
17-AAG (Tanespimycin)

>  <Catalog Number> (5)
S1141

>  <Synonyms> (5)
N/A

>  <Target> (5)
HSP

>  <Form> (5)
Free Base

>  <URL> (5)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <CAS Number> (5)
75747-14-7

>  <ALogP> (5)
2.524

>  <HBA_Count> (5)
7

>  <HBD_Count> (5)
4

>  <Num_RotatableBonds> (5)
7

$$$$
17-DMAG.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (6)
80

>  <Formula> (6)
C32H49ClN4O8

>  <MolWeight> (6)
653.20646

>  <Item Name> (6)
17-DMAG HCl (Alvespimycin)

>  <Catalog Number> (6)
S1142

>  <Synonyms> (6)
NSC 707545

>  <Target> (6)
HSP

>  <Form> (6)
Hydrochloride

>  <URL> (6)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

>  <CAS Number> (6)
467214-21-7

>  <ALogP> (6)
2.428

>  <HBA_Count> (6)
7

>  <HBD_Count> (6)
4

>  <Num_RotatableBonds> (6)
8

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/03021816142D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (7)
98

>  <Formula> (7)
C14H15ClN6O

>  <MolWeight> (7)
318.7615

>  <Item Name> (7)
BIIB021

>  <Catalog Number> (7)
S1175

>  <Synonyms> (7)
CNF2024

>  <Target> (7)
HSP

>  <Form> (7)
Free Base

>  <URL> (7)
http://www.selleckchem.com/products/BIIB021.html

>  <CAS Number> (7)
848695-25-0

>  <ALogP> (7)
2.223

>  <HBA_Count> (7)
5

>  <HBD_Count> (7)
1

>  <Num_RotatableBonds> (7)
3

$$$$
Ritonavir.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (8)
106

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720.94422

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Ritonavir

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S1185

>  <Synonyms> (8)
Norvir, Norvir Softgel

>  <Target> (8)
HIV Protease

>  <Form> (8)
Free Base

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

>  <CAS Number> (8)
155213-67-5

>  <ALogP> (8)
4.978

>  <HBA_Count> (8)
6

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4

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18

$$$$
Anastrozole.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (9)
109

>  <Formula> (9)
C17H19N5

>  <MolWeight> (9)
293.36626

>  <Item Name> (9)
Anastrozole

>  <Catalog Number> (9)
S1188

>  <Synonyms> (9)
Arimidex

>  <Target> (9)
Aromatase

>  <Form> (9)
Free Base

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

>  <CAS Number> (9)
120511-73-1

>  <ALogP> (9)
2.965

>  <HBA_Count> (9)
2

>  <HBD_Count> (9)
0

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4

$$$$
Cladribine.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (10)
116

>  <Formula> (10)
C10H12ClN5O3

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Cladribine

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S1199

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Leustatin

>  <Target> (10)
DNA/RNA Synthesis

>  <Form> (10)
Free Base

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

>  <CAS Number> (10)
4291-63-8

>  <ALogP> (10)
-0.259

>  <HBA_Count> (10)
4

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3

>  <Num_RotatableBonds> (10)
2

$$$$
Dutasteride.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (11)
118

>  <Formula> (11)
C27H30F6N2O2

>  <MolWeight> (11)
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>  <Item Name> (11)
Dutasteride

>  <Catalog Number> (11)
S1202

>  <Synonyms> (11)
Avodart

>  <Target> (11)
5-alpha Reductase

>  <Form> (11)
Free Base

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

>  <CAS Number> (11)
164656-23-9

>  <ALogP> (11)
5.703

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2

>  <Num_RotatableBonds> (11)
4

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/03021816142D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (12)
123

>  <Formula> (12)
C20H22N8O5

>  <MolWeight> (12)
454.43928

>  <Item Name> (12)
Abitrexate (Methotrexate)

>  <Catalog Number> (12)
S1210

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

>  <Target> (12)
DHFR

>  <Form> (12)
Free Base

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

>  <CAS Number> (12)
59-05-2

>  <ALogP> (12)
0.114

>  <HBA_Count> (12)
7

>  <HBD_Count> (12)
3

>  <Num_RotatableBonds> (12)
9

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/03021816142D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    2.0951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  0  0  0  0
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 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
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 33 28  1  0  0  0  0
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M  END
>  <Mol_ID> (13)
134

>  <Formula> (13)
C28H28ClNO4S

>  <MolWeight> (13)
510.04422

>  <Item Name> (13)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (13)
S1227

>  <Synonyms> (13)
Raloxifene Hydrochloride, keoxifene

>  <Target> (13)
Estrogen/progestogen Receptor

>  <Form> (13)
Hydrochloride

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

>  <CAS Number> (13)
82640-04-8

>  <ALogP> (13)
6.843

>  <HBA_Count> (13)
2

>  <HBD_Count> (13)
2

>  <Num_RotatableBonds> (13)
7

$$$$
2-Methoxyestradiol.cdx
csChFnd80/03021816142D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    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
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    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 10 21  1  6  0  0  0
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 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (14)
137

>  <Formula> (14)
C19H26O3

>  <MolWeight> (14)
302.40794

>  <Item Name> (14)
2-Methoxyestradiol

>  <Catalog Number> (14)
S1233

>  <Synonyms> (14)
2-ME2

>  <Target> (14)
HIF

>  <Form> (14)
Free Base

>  <URL> (14)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (14)
362-07-2

>  <ALogP> (14)
3.821

>  <HBA_Count> (14)
1

>  <HBD_Count> (14)
2

>  <Num_RotatableBonds> (14)
1

$$$$
leflunomide.cdx
csChFnd80/03021816142D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.8404    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (15)
142

>  <Formula> (15)
C12H9F3N2O2

>  <MolWeight> (15)
270.2072696

>  <Item Name> (15)
Leflunomide

>  <Catalog Number> (15)
S1247

>  <Synonyms> (15)
Arava

>  <Target> (15)
Dehydrogenase

>  <Form> (15)
Free Base

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

>  <CAS Number> (15)
75706-12-6

>  <ALogP> (15)
2.156

>  <HBA_Count> (15)
3

>  <HBD_Count> (15)
1

>  <Num_RotatableBonds> (15)
3

$$$$
Posaconazole.cdx
csChFnd80/03021816142D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (16)
147

>  <Formula> (16)
C37H42F2N8O4

>  <MolWeight> (16)
700.7773864

>  <Item Name> (16)
Posaconazole

>  <Catalog Number> (16)
S1257

>  <Synonyms> (16)
Noxafil

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

>  <Form> (16)
Free Base

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

>  <CAS Number> (16)
171228-49-2

>  <ALogP> (16)
5.096

>  <HBA_Count> (16)
6

>  <HBD_Count> (16)
1

>  <Num_RotatableBonds> (16)
12

$$$$
Adapalene.cdx
csChFnd80/03021816142D

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.6230    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (17)
156

>  <Formula> (17)
C28H28O3

>  <MolWeight> (17)
412.52012

>  <Item Name> (17)
Adapalene

>  <Catalog Number> (17)
S1276

>  <Synonyms> (17)
Differin

>  <Target> (17)
Retinoid Receptor

>  <Form> (17)
Free Base

>  <URL> (17)
http://www.selleckchem.com/products/Adapalene.html

>  <CAS Number> (17)
106685-40-9

>  <ALogP> (17)
6.279

>  <HBA_Count> (17)
2

>  <HBD_Count> (17)
0

>  <Num_RotatableBonds> (17)
4

$$$$
Celastrol.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (18)
165

>  <Formula> (18)
C29H38O4

>  <MolWeight> (18)
450.60962

>  <Item Name> (18)
Celastrol

>  <Catalog Number> (18)
S1290

>  <Synonyms> (18)
N/A

>  <Target> (18)
Proteasome

>  <Form> (18)
Free Base

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

>  <CAS Number> (18)
34157-83-0

>  <ALogP> (18)
5.475

>  <HBA_Count> (18)
2

>  <HBD_Count> (18)
1

>  <Num_RotatableBonds> (18)
1

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/03021816142D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (19)
172

>  <Formula> (19)
C10H8Cl3N3O

>  <MolWeight> (19)
292.54902

>  <Item Name> (19)
Anagrelide hydrochloride

>  <Catalog Number> (19)
S3172

>  <Synonyms> (19)
N/A

>  <Target> (19)
PDE

>  <Form> (19)
Hydrochloride

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

>  <CAS Number> (19)
58579-51-4

>  <ALogP> (19)
2.347

>  <HBA_Count> (19)
2

>  <HBD_Count> (19)
1

>  <Num_RotatableBonds> (19)
0

$$$$
Nizatidine.cdx
csChFnd80/03021816142D

 21 21  0  0  0  0  0  0  0  0999 V2000
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  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  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
M  END
>  <Mol_ID> (20)
176

>  <Formula> (20)
C12H21N5O2S2

>  <MolWeight> (20)
331.45744

>  <Item Name> (20)
Nizatidine

>  <Catalog Number> (20)
S1890

>  <Synonyms> (20)
Axid

>  <Target> (20)
Histamine Receptor

>  <Form> (20)
Free Base

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

>  <CAS Number> (20)
76963-41-2

>  <ALogP> (20)
0.643

>  <HBA_Count> (20)
1

>  <HBD_Count> (20)
2

>  <Num_RotatableBonds> (20)
10

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/03021816142D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (21)
178

>  <Formula> (21)
C10H14N2O4

>  <MolWeight> (21)
226.22916

>  <Item Name> (21)
Carbidopa

>  <Catalog Number> (21)
S1891

>  <Synonyms> (21)
Lodosyn

>  <Target> (21)
Decarboxylase

>  <Form> (21)
Free Base

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

>  <CAS Number> (21)
28860-95-9

>  <ALogP> (21)
0.364

>  <HBA_Count> (21)
1

>  <HBD_Count> (21)
4

>  <Num_RotatableBonds> (21)
4

$$$$

csChFnd80/03021816142D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6372    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117   10.4999    0.0000 O   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
  6  1  2  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
  2 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  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 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 18  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (22)
180

>  <Formula> (22)
C24H40N8O4

>  <MolWeight> (22)
504.6256

>  <Item Name> (22)
Dipyridamole (Persantine)

>  <Catalog Number> (22)
S1895

>  <Synonyms> (22)
Permole

>  <Target> (22)
PDE

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

>  <CAS Number> (22)
58-32-2

>  <ALogP> (22)
2.483

>  <HBA_Count> (22)
4

>  <HBD_Count> (22)
4

>  <Num_RotatableBonds> (22)
12

$$$$
Vitamin B12.cdx
csChFnd80/03021816142D

 94100  0  0  0  0  0  0  0  0999 V2000
    3.6417   11.1555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5939   10.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8796   10.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   12.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   12.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6330   17.1265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6481   16.1242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2547   14.9370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5939   15.1971    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.8803   16.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530   16.2838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6008   17.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3147   16.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753   15.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8688   14.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167   17.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615   10.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5751   13.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1163   18.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5908   18.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2150   20.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9316   16.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6316   17.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0316   17.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7291   18.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7291   16.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5872   10.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301    8.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    9.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8831    6.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (23)
185

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C63H88CoN14O14P

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>  <Item Name> (23)
Vitamin B12

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S1902

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Cobalamin, vitamin B-12, Cyanocobalamin

>  <Target> (23)
Vitamin

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Free Base

>  <URL> (23)
http://www.selleckchem.com/products/Vitamin-B12.html

>  <CAS Number> (23)
68-19-9

>  <ALogP> (23)
-1.129

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14

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9

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26

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/03021816142D

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>  <Mol_ID> (24)
186

>  <Formula> (24)
C6H9N3O3

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171.15396

>  <Item Name> (24)
Metronidazole (Flagyl)

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S1907

>  <Synonyms> (24)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587

>  <Target> (24)
DNA/RNA Synthesis

>  <Form> (24)
Free Base

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

>  <CAS Number> (24)
443-48-1

>  <ALogP> (24)
-0.337

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1

>  <HBD_Count> (24)
1

>  <Num_RotatableBonds> (24)
3

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (25)
188

>  <Formula> (25)
C24H25FNNaO4

>  <MolWeight> (25)
433.4477732

>  <Item Name> (25)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (25)
S1909

>  <Synonyms> (25)
Vastin

>  <Target> (25)
HMG-CoA Reductase

>  <Form> (25)
Sodium

>  <URL> (25)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (25)
93957-55-2

>  <ALogP> (25)
2.77

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0

>  <HBD_Count> (25)
2

>  <Num_RotatableBonds> (25)
8

$$$$
Irsogladine.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (26)
194

>  <Formula> (26)
C9H7Cl2N5

>  <MolWeight> (26)
256.09138

>  <Item Name> (26)
Irsogladine

>  <Catalog Number> (26)
S1929

>  <Synonyms> (26)
N/A

>  <Target> (26)
AChR,PDE

>  <Form> (26)
Free Base

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

>  <CAS Number> (26)
57381-26-7

>  <ALogP> (26)
2.443

>  <HBA_Count> (26)
3

>  <HBD_Count> (26)
2

>  <Num_RotatableBonds> (26)
1

$$$$
Cilostazol.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (27)
198

>  <Formula> (27)
C20H27N5O2

>  <MolWeight> (27)
369.46068

>  <Item Name> (27)
Cilostazol

>  <Catalog Number> (27)
S1294

>  <Synonyms> (27)
Pletal

>  <Target> (27)
PDE

>  <Form> (27)
Free Base

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

>  <CAS Number> (27)
73963-72-1

>  <ALogP> (27)
3.23

>  <HBA_Count> (27)
5

>  <HBD_Count> (27)
1

>  <Num_RotatableBonds> (27)
7

$$$$
Mercaptopurine.cdx
csChFnd80/03021816142D

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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (28)
205

>  <Formula> (28)
C5H4N4S

>  <MolWeight> (28)
152.17706

>  <Item Name> (28)
Mercaptopurine (6-MP)

>  <Catalog Number> (28)
S1305

>  <Synonyms> (28)
Purinethol, 6-mercaptopurine, 6-MP

>  <Target> (28)
DNA/RNA Synthesis

>  <Form> (28)
Free Base

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

>  <CAS Number> (28)
50-44-2

>  <ALogP> (28)
0.367

>  <HBA_Count> (28)
2

>  <HBD_Count> (28)
2

>  <Num_RotatableBonds> (28)
0

$$$$
Alizarin.cdx
csChFnd80/03021816142D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (29)
208

>  <Formula> (29)
C14H8O4

>  <MolWeight> (29)
240.21092

>  <Item Name> (29)
Alizarin

>  <Catalog Number> (29)
S2526

>  <Synonyms> (29)
Rubia, alizarin crimson, crimson madder, rose madder

>  <Target> (29)
P450 (e.g. CYP17)

>  <Form> (29)
Free Base

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

>  <CAS Number> (29)
72-48-0

>  <ALogP> (29)
2.324

>  <HBA_Count> (29)
2

>  <HBD_Count> (29)
2

>  <Num_RotatableBonds> (29)
0

$$$$
Fluconazole.cdx
csChFnd80/03021816142D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    9.4777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    5.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6841    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209    5.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    7.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    6.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  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  7  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 10 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (30)
214

>  <Formula> (30)
C13H12F2N6O

>  <MolWeight> (30)
306.2707864

>  <Item Name> (30)
Fluconazole

>  <Catalog Number> (30)
S1331

>  <Synonyms> (30)
Diflucan, Trican, Alfumet

>  <Target> (30)
P450 (e.g. CYP17)

>  <Form> (30)
Free Base

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

>  <CAS Number> (30)
86386-73-4

>  <ALogP> (30)
0.75

>  <HBA_Count> (30)
4

>  <HBD_Count> (30)
0

>  <Num_RotatableBonds> (30)
5

$$$$
Glimepiride.cdx
csChFnd80/03021816142D

 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
    7.7531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   18.6397    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1200    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    0.4481    2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  7 19  2  0  0  0  0
  7 20  2  0  0  0  0
  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 21  1  0  0  0  0
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 29 22  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> (31)
221

>  <Formula> (31)
C24H34N4O5S

>  <MolWeight> (31)
490.61556

>  <Item Name> (31)
Glimepiride

>  <Catalog Number> (31)
S1344

>  <Synonyms> (31)
Amaryl, Glista OD

>  <Target> (31)
DPP-4

>  <Form> (31)
Free Base

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

>  <CAS Number> (31)
93479-97-1

>  <ALogP> (31)
3.781

>  <HBA_Count> (31)
5

>  <HBD_Count> (31)
3

>  <Num_RotatableBonds> (31)
7

$$$$
Ketoconazole.cdx
csChFnd80/03021816142D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (32)
223

>  <Formula> (32)
C26H28Cl2N4O4

>  <MolWeight> (32)
531.43092

>  <Item Name> (32)
Ketoconazole

>  <Catalog Number> (32)
S1353

>  <Synonyms> (32)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (32)
P450

>  <Form> (32)
Free Base

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

>  <CAS Number> (32)
65277-42-1

>  <ALogP> (32)
3.61

>  <HBA_Count> (32)
5

>  <HBD_Count> (32)
0

>  <Num_RotatableBonds> (32)
7

$$$$
Acitretin.cdx
csChFnd80/03021816142D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    5.6098    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
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M  END
>  <Mol_ID> (33)
233

>  <Formula> (33)
C21H26O3

>  <MolWeight> (33)
326.42934

>  <Item Name> (33)
Acitretin

>  <Catalog Number> (33)
S1368

>  <Synonyms> (33)
Soriatane

>  <Target> (33)
Retinoid Receptor

>  <Form> (33)
Free Base

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

>  <CAS Number> (33)
55079-83-9

>  <ALogP> (33)
5.665

>  <HBA_Count> (33)
2

>  <HBD_Count> (33)
0

>  <Num_RotatableBonds> (33)
6

$$$$
Isotretinoin.cdx
csChFnd80/03021816142D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (34)
236

>  <Formula> (34)
C20H28O2

>  <MolWeight> (34)
300.43512

>  <Item Name> (34)
Isotretinoin

>  <Catalog Number> (34)
S1379

>  <Synonyms> (34)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (34)
Hydroxylase

>  <Form> (34)
Free Base

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

>  <CAS Number> (34)
4759-48-2

>  <ALogP> (34)
5.551

>  <HBA_Count> (34)
1

>  <HBD_Count> (34)
0

>  <Num_RotatableBonds> (34)
5

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (35)
237

>  <Formula> (35)
C37H48N4O5

>  <MolWeight> (35)
628.80082

>  <Item Name> (35)
Lopinavir (ABT-378)

>  <Catalog Number> (35)
S1380

>  <Synonyms> (35)
ABT-378

>  <Target> (35)
HIV Protease

>  <Form> (35)
Free Base

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

>  <CAS Number> (35)
192725-17-0

>  <ALogP> (35)
4.926

>  <HBA_Count> (35)
4

>  <HBD_Count> (35)
4

>  <Num_RotatableBonds> (35)
15

$$$$
Nafamostat mesylate.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (36)
241

>  <Formula> (36)
C21H25N5O8S2

>  <MolWeight> (36)
539.5819

>  <Item Name> (36)
Nafamostat mesylate

>  <Catalog Number> (36)
S1386

>  <Synonyms> (36)
Futhan, FUT-175

>  <Target> (36)
Proteasome

>  <Form> (36)
Dimesylate

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

>  <CAS Number> (36)
82956-11-4

>  <ALogP> (36)
1.364

>  <HBA_Count> (36)
2

>  <HBD_Count> (36)
3

>  <Num_RotatableBonds> (36)
6

$$$$
Omeprazole.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (37)
243

>  <Formula> (37)
C17H19N3O3S

>  <MolWeight> (37)
345.41606

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Omeprazole (Prilosec)

>  <Catalog Number> (37)
S1389

>  <Synonyms> (37)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (37)
Proton Pump, ATPase

>  <Form> (37)
Free Base

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

>  <CAS Number> (37)
73590-58-6

>  <ALogP> (37)
2.904

>  <HBA_Count> (37)
5

>  <HBD_Count> (37)
1

>  <Num_RotatableBonds> (37)
5

$$$$
Trilostane.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (38)
253

>  <Formula> (38)
C20H27NO3

>  <MolWeight> (38)
329.43328

>  <Item Name> (38)
Trilostane

>  <Catalog Number> (38)
S1404

>  <Synonyms> (38)
Vetoryl

>  <Target> (38)
Dehydrogenase

>  <Form> (38)
Free Base

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

>  <CAS Number> (38)
13647-35-3

>  <ALogP> (38)
2.434

>  <HBA_Count> (38)
1

>  <HBD_Count> (38)
2

>  <Num_RotatableBonds> (38)
0

$$$$
Repaglinide.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (39)
262

>  <Formula> (39)
C27H36N2O4

>  <MolWeight> (39)
452.58574

>  <Item Name> (39)
Repaglinide

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S1426

>  <Synonyms> (39)
Prandin, GlucoNorm, NovoNorm

>  <Target> (39)
Potassium Channel

>  <Form> (39)
Free Base

>  <URL> (39)
http://www.selleckchem.com/products/Repaglinide.html

>  <CAS Number> (39)
135062-02-1

>  <ALogP> (39)
5.307

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3

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1

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10

$$$$
Rolipram.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (40)
263

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C16H21NO3

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Rolipram

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S1430

>  <Synonyms> (40)
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>  <Target> (40)
PDE

>  <Form> (40)
Free Base

>  <URL> (40)
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>  <CAS Number> (40)
61413-54-5

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2.349

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1

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4

$$$$
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csChFnd80/03021816142D

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>  <Mol_ID> (41)
264

>  <Formula> (41)
C26H24N2O4

>  <MolWeight> (41)
428.47976

>  <Item Name> (41)
A 922500

>  <Catalog Number> (41)
S2674

>  <Synonyms> (41)
N/A

>  <Target> (41)
Diacylglycerol Acyltransferase 1

>  <Form> (41)
Free Base

>  <URL> (41)
http://www.selleckchem.com/products/a-922500.html

>  <CAS Number> (41)
959122-11-3

>  <ALogP> (41)
4.636

>  <HBA_Count> (41)
3

>  <HBD_Count> (41)
2

>  <Num_RotatableBonds> (41)
6

$$$$
Topiramate.cdx
csChFnd80/03021816142D

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  1  2  1  0  0  0  0
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  3  8  1  1  0  0  0
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  9 11  1  0  0  0  0
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M  END
>  <Mol_ID> (42)
267

>  <Formula> (42)
C12H21NO8S

>  <MolWeight> (42)
339.36204

>  <Item Name> (42)
Topiramate

>  <Catalog Number> (42)
S1438

>  <Synonyms> (42)
Topamax

>  <Target> (42)
Carbonic Anhydrase

>  <Form> (42)
Free Base

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

>  <CAS Number> (42)
97240-79-4

>  <ALogP> (42)
-1.932

>  <HBA_Count> (42)
6

>  <HBD_Count> (42)
1

>  <Num_RotatableBonds> (42)
3

$$$$
Voriconazole.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (43)
270

>  <Formula> (43)
C16H14F3N5O

>  <MolWeight> (43)
349.3104696

>  <Item Name> (43)
Voriconazole

>  <Catalog Number> (43)
S1442

>  <Synonyms> (43)
Vfend

>  <Target> (43)
P450

>  <Form> (43)
Free Base

>  <URL> (43)
http://www.selleckchem.com/products/Voriconazole.html

>  <CAS Number> (43)
137234-62-9

>  <ALogP> (43)
2.071

>  <HBA_Count> (43)
4

>  <HBD_Count> (43)
0

>  <Num_RotatableBonds> (43)
5

$$$$
Zileuton.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (44)
271

>  <Formula> (44)
C11H12N2O2S

>  <MolWeight> (44)
236.29018

>  <Item Name> (44)
Zileuton

>  <Catalog Number> (44)
S1443

>  <Synonyms> (44)
ZYFLO

>  <Target> (44)
Lipoxygenase

>  <Form> (44)
Free Base

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

>  <CAS Number> (44)
111406-87-2

>  <ALogP> (44)
2.184

>  <HBA_Count> (44)
1

>  <HBD_Count> (44)
1

>  <Num_RotatableBonds> (44)
2

$$$$
Zonisamide.cdx
csChFnd80/03021816142D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (45)
273

>  <Formula> (45)
C8H8N2O3S

>  <MolWeight> (45)
212.22572

>  <Item Name> (45)
Zonisamide

>  <Catalog Number> (45)
S1445

>  <Synonyms> (45)
Zonegran

>  <Target> (45)
Sodium Channel

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/Zonisamide.html

>  <CAS Number> (45)
68291-97-4

>  <ALogP> (45)
0.411

>  <HBA_Count> (45)
4

>  <HBD_Count> (45)
1

>  <Num_RotatableBonds> (45)
2

$$$$
Tipifarnib.cdx
csChFnd80/03021816142D

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Tipifarnib (Zarnestra)

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R115777

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Farnesyltransferase, Ras

>  <Form> (46)
Free Base

>  <URL> (46)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

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192185-72-1

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4.808

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2

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1

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C20H25NO4

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343.4168

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Cilomilast (SB-207499)

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S1455

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N/A

>  <Target> (47)
PDE

>  <Form> (47)
Free Base

>  <URL> (47)
http://www.selleckchem.com/products/Cilomilast(SB-207499).html

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153259-65-5

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4.174

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3

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0

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5

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>  <Mol_ID> (48)
282

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C19H16N2O5

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352.34074

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Roxadustat (FG-4592)

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S1007

>  <Synonyms> (48)
N/A

>  <Target> (48)
HIF

>  <Form> (48)
Free Base

>  <URL> (48)
http://www.selleckchem.com/products/fg-4592.html

>  <CAS Number> (48)
808118-40-3

>  <ALogP> (48)
2.306

>  <HBA_Count> (48)
4

>  <HBD_Count> (48)
2

>  <Num_RotatableBonds> (48)
5

$$$$
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289

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C18H23FN2O5S

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Safinamide Mesylate (FCE28073)

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FCE-28073(R-isomer), PNU-151774E, NW-1015

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MAO

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Mesylate

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

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202825-46-5

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2.064

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2

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2

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7

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M  END
>  <Mol_ID> (50)
295

>  <Formula> (50)
C40H50N8O6

>  <MolWeight> (50)
738.875

>  <Item Name> (50)
Daclatasvir (BMS-790052)

>  <Catalog Number> (50)
S1482

>  <Synonyms> (50)
N/A

>  <Target> (50)
HCV Protease

>  <Form> (50)
Free Base

>  <URL> (50)
http://www.selleckchem.com/products/BMS-790052.html

>  <CAS Number> (50)
1009119-64-5

>  <ALogP> (50)
5.048

>  <HBA_Count> (50)
8

>  <HBD_Count> (50)
4

>  <Num_RotatableBonds> (50)
13

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/03021816142D

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    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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 12  5  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (51)
305

>  <Formula> (51)
C23H31NO7

>  <MolWeight> (51)
433.49474

>  <Item Name> (51)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (51)
S1501

>  <Synonyms> (51)
CellCept, RS 61443, TM-MMF

>  <Target> (51)
Dehydrogenase

>  <Form> (51)
Free Base

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

>  <CAS Number> (51)
128794-94-5

>  <ALogP> (51)
3.209

>  <HBA_Count> (51)
6

>  <HBD_Count> (51)
1

>  <Num_RotatableBonds> (51)
10

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/03021816142D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 13  5  1  0  0  0  0
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M  END
>  <Mol_ID> (52)
306

>  <Formula> (52)
C10H14N4O4

>  <MolWeight> (52)
254.24256

>  <Item Name> (52)
Dyphylline (Dilor)

>  <Catalog Number> (52)
S1504

>  <Synonyms> (52)
Neothylline, Lufyllin, diprophylline

>  <Target> (52)
PDE

>  <Form> (52)
Free Base

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

>  <CAS Number> (52)
479-18-5

>  <ALogP> (52)
-1.151

>  <HBA_Count> (52)
3

>  <HBD_Count> (52)
2

>  <Num_RotatableBonds> (52)
3

$$$$
CIALIS (tadalafil).cdx
csChFnd80/03021816142D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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 17 13  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (53)
308

>  <Formula> (53)
C22H19N3O4

>  <MolWeight> (53)
389.40396

>  <Item Name> (53)
Tadalafil (Cialis)

>  <Catalog Number> (53)
S1512

>  <Synonyms> (53)
IC 351

>  <Target> (53)
PDE

>  <Form> (53)
Free Base

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

>  <CAS Number> (53)
171596-29-5

>  <ALogP> (53)
2.183

>  <HBA_Count> (53)
4

>  <HBD_Count> (53)
1

>  <Num_RotatableBonds> (53)
1

$$$$
Febuxostat.cdx
csChFnd80/03021816142D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   10.6902    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (54)
326

>  <Formula> (54)
C16H16N2O3S

>  <MolWeight> (54)
316.37484

>  <Item Name> (54)
Febuxostat (Uloric)

>  <Catalog Number> (54)
S1547

>  <Synonyms> (54)
Adenuric

>  <Target> (54)
Others

>  <Form> (54)
Free Base

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

>  <CAS Number> (54)
144060-53-7

>  <ALogP> (54)
3.468

>  <HBA_Count> (54)
3

>  <HBD_Count> (54)
0

>  <Num_RotatableBonds> (54)
5

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/03021816142D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (55)
327

>  <Formula> (55)
C21H25ClO6

>  <MolWeight> (55)
408.8726

>  <Item Name> (55)
Dapagliflozin

>  <Catalog Number> (55)
S1548

>  <Synonyms> (55)
BMS-512148

>  <Target> (55)
SGLT

>  <Form> (55)
Free Base

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

>  <CAS Number> (55)
461432-26-8

>  <ALogP> (55)
2.409

>  <HBA_Count> (55)
2

>  <HBD_Count> (55)
4

>  <Num_RotatableBonds> (55)
6

$$$$
Pimobendan.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (56)
328

>  <Formula> (56)
C19H18N4O2

>  <MolWeight> (56)
334.37182

>  <Item Name> (56)
Pimobendan (Vetmedin)

>  <Catalog Number> (56)
S1550

>  <Synonyms> (56)
Acardi, pimobendane

>  <Target> (56)
PDE

>  <Form> (56)
Free Base

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

>  <CAS Number> (56)
74150-27-9

>  <ALogP> (56)
2.936

>  <HBA_Count> (56)
4

>  <HBD_Count> (56)
2

>  <Num_RotatableBonds> (56)
3

$$$$
Clarithromycin.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (57)
331

>  <Formula> (57)
C38H69NO13

>  <MolWeight> (57)
747.95336

>  <Item Name> (57)
Clarithromycin (Biaxin, Klacid)

>  <Catalog Number> (57)
S2555

>  <Synonyms> (57)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari

>  <Target> (57)
P450

>  <Form> (57)
Free Base

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

>  <CAS Number> (57)
81103-11-9

>  <ALogP> (57)
2.2

>  <HBA_Count> (57)
9

>  <HBD_Count> (57)
3

>  <Num_RotatableBonds> (57)
8

$$$$
Apixaban.cdx
csChFnd80/03021816142D

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   10.5286    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> (58)
350

>  <Formula> (58)
C25H25N5O4

>  <MolWeight> (58)
459.4971

>  <Item Name> (58)
Apixaban

>  <Catalog Number> (58)
S1593

>  <Synonyms> (58)
N/A

>  <Target> (58)
Factor Xa

>  <Form> (58)
Free Base

>  <URL> (58)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (58)
503612-47-3

>  <ALogP> (58)
2.865

>  <HBA_Count> (58)
5

>  <HBD_Count> (58)
1

>  <Num_RotatableBonds> (58)
5

$$$$
SULLA (sulfameter).cdx
csChFnd80/03021816142D

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  4  8  1  0  0  0  0
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M  END
>  <Mol_ID> (59)
365

>  <Formula> (59)
C11H12N4O3S

>  <MolWeight> (59)
280.30298

>  <Item Name> (59)
Sulfameter (Bayrena)

>  <Catalog Number> (59)
S1618

>  <Synonyms> (59)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid

>  <Target> (59)
DHFR

>  <Form> (59)
Free Base

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

>  <CAS Number> (59)
651-06-9

>  <ALogP> (59)
0.297

>  <HBA_Count> (59)
5

>  <HBD_Count> (59)
2

>  <Num_RotatableBonds> (59)
4

$$$$
ALLI (orlistat).cdx
csChFnd80/03021816142D

 35 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (60)
373

>  <Formula> (60)
C29H53NO5

>  <MolWeight> (60)
495.73482

>  <Item Name> (60)
Orlistat (Alli, Xenical)

>  <Catalog Number> (60)
S1629

>  <Synonyms> (60)
Tetrahydrolipstatin

>  <Target> (60)
Lipase

>  <Form> (60)
Free Base

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

>  <CAS Number> (60)
96829-58-2

>  <ALogP> (60)
8.333

>  <HBA_Count> (60)
5

>  <HBD_Count> (60)
1

>  <Num_RotatableBonds> (60)
23

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/03021816142D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (61)
376

>  <Formula> (61)
C13H18O2

>  <MolWeight> (61)
206.28082

>  <Item Name> (61)
Ibuprofen (Advil)

>  <Catalog Number> (61)
S1638

>  <Synonyms> (61)
Brufen, Nurofen, Motrin

>  <Target> (61)
COX

>  <Form> (61)
Free Base

>  <URL> (61)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

>  <CAS Number> (61)
15687-27-1

>  <ALogP> (61)
3.607

>  <HBA_Count> (61)
1

>  <HBD_Count> (61)
0

>  <Num_RotatableBonds> (61)
4

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (62)
378

>  <Formula> (62)
C7H6ClN3O4S2

>  <MolWeight> (62)
295.72324

>  <Item Name> (62)
Chlorothiazide

>  <Catalog Number> (62)
S1641

>  <Synonyms> (62)
Diuril, Chlotride

>  <Target> (62)
Others

>  <Form> (62)
Free Base

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

>  <CAS Number> (62)
58-94-6

>  <ALogP> (62)
-0.177

>  <HBA_Count> (62)
5

>  <HBD_Count> (62)
2

>  <Num_RotatableBonds> (62)
1

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/03021816142D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (63)
379

>  <Formula> (63)
C24H40O4

>  <MolWeight> (63)
392.572

>  <Item Name> (63)
Ursodiol (Actigal Urso)

>  <Catalog Number> (63)
S1643

>  <Synonyms> (63)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv

>  <Target> (63)
Others

>  <Form> (63)
Free Base

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

>  <CAS Number> (63)
128-13-2

>  <ALogP> (63)
4.014

>  <HBA_Count> (63)
1

>  <HBD_Count> (63)
2

>  <Num_RotatableBonds> (63)
4

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/03021816142D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (64)
387

>  <Formula> (64)
C10H14N2O5

>  <MolWeight> (64)
242.22856

>  <Item Name> (64)
Telbivudine (Sebivo, Tyzeka)

>  <Catalog Number> (64)
S1651

>  <Synonyms> (64)
N/A

>  <Target> (64)
Reverse Transcriptase

>  <Form> (64)
Free Base

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

>  <CAS Number> (64)
3424-98-4

>  <ALogP> (64)
-1.238

>  <HBA_Count> (64)
3

>  <HBD_Count> (64)
3

>  <Num_RotatableBonds> (64)
2

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/03021816142D

 22 22  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
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    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
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (65)
389

>  <Formula> (65)
C20H28O2

>  <MolWeight> (65)
300.43512

>  <Item Name> (65)
All-trans Retinoic Acid (Tretinoin)

>  <Catalog Number> (65)
S1653

>  <Synonyms> (65)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (65)
Retinoid Receptor

>  <Form> (65)
Free Base

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

>  <CAS Number> (65)
302-79-4

>  <ALogP> (65)
5.551

>  <HBA_Count> (65)
1

>  <HBD_Count> (65)
0

>  <Num_RotatableBonds> (65)
5

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/03021816142D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (66)
391

>  <Formula> (66)
C24H21F2NO3

>  <MolWeight> (66)
409.4252464

>  <Item Name> (66)
Ezetimibe (Zetia)

>  <Catalog Number> (66)
S1655

>  <Synonyms> (66)
Zetia, Ezetrol

>  <Target> (66)
Others

>  <Form> (66)
Free Base

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

>  <CAS Number> (66)
163222-33-1

>  <ALogP> (66)
4.633

>  <HBA_Count> (66)
1

>  <HBD_Count> (66)
2

>  <Num_RotatableBonds> (66)
6

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/03021816142D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (67)
399

>  <Formula> (67)
C16H24N10O4

>  <MolWeight> (67)
420.42636

>  <Item Name> (67)
Aminophylline (Truphylline)

>  <Catalog Number> (67)
S1673

>  <Synonyms> (67)
Somopphyllin, Aminocadol, Phyllocontin

>  <Target> (67)
PDE

>  <Form> (67)
Ethylenediamine

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

>  <CAS Number> (67)
317-34-0

>  <ALogP> (67)
-2.089

>  <HBA_Count> (67)
6

>  <HBD_Count> (67)
4

>  <Num_RotatableBonds> (67)
1

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/03021816142D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    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
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (68)
402

>  <Formula> (68)
C10H20N2S4

>  <MolWeight> (68)
296.5392

>  <Item Name> (68)
Disulfiram (Antabuse)

>  <Catalog Number> (68)
S1680

>  <Synonyms> (68)
Antabuse, Antabus

>  <Target> (68)
Dehydrogenase

>  <Form> (68)
Free Base

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

>  <CAS Number> (68)
97-77-8

>  <ALogP> (68)
5.6

>  <HBA_Count> (68)
0

>  <HBD_Count> (68)
0

>  <Num_RotatableBonds> (68)
9

$$$$
APRISO (mesalamine).cdx
csChFnd80/03021816142D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   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
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (69)
403

>  <Formula> (69)
C7H7NO3

>  <MolWeight> (69)
153.13538

>  <Item Name> (69)
Mesalamine (Lialda)

>  <Catalog Number> (69)
S1681

>  <Synonyms> (69)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa

>  <Target> (69)
I¦ÊB/IKK

>  <Form> (69)
Free Base

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

>  <CAS Number> (69)
89-57-6

>  <ALogP> (69)
0.471

>  <HBA_Count> (69)
1

>  <HBD_Count> (69)
2

>  <Num_RotatableBonds> (69)
1

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/03021816142D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (70)
410

>  <Formula> (70)
C21H30O5

>  <MolWeight> (70)
362.4599

>  <Item Name> (70)
Hydrocortisone (Cortisol)

>  <Catalog Number> (70)
S1696

>  <Synonyms> (70)
Cortisol

>  <Target> (70)
Glucocorticoid Receptor

>  <Form> (70)
Free Base

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

>  <CAS Number> (70)
50-23-7

>  <ALogP> (70)
1.283

>  <HBA_Count> (70)
2

>  <HBD_Count> (70)
2

>  <Num_RotatableBonds> (70)
2

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/03021816142D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    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  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (71)
415

>  <Formula> (71)
C8H11N3O3S

>  <MolWeight> (71)
229.25624

>  <Item Name> (71)
Lamivudine (Epivir)

>  <Catalog Number> (71)
S1706

>  <Synonyms> (71)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV

>  <Target> (71)
Reverse Transcriptase

>  <Form> (71)
Free Base

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

>  <CAS Number> (71)
134678-17-4

>  <ALogP> (71)
-0.59

>  <HBA_Count> (71)
3

>  <HBD_Count> (71)
2

>  <Num_RotatableBonds> (71)
2

$$$$
ESIDRIX (hydrochlorothiazide).cdx
csChFnd80/03021816142D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (72)
416

>  <Formula> (72)
C7H8ClN3O4S2

>  <MolWeight> (72)
297.73912

>  <Item Name> (72)
Hydrochlorothiazide

>  <Catalog Number> (72)
S1708

>  <Synonyms> (72)
Aquazide H,Carozide,Diaqua,Esidrix,Ezide,HydroPar,HydroDIURIL,Hydrocot,Hydrokraft,Loqua,Oretic

>  <Target> (72)
Others

>  <Form> (72)
Free Base

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

>  <CAS Number> (72)
58-93-5

>  <ALogP> (72)
-0.28

>  <HBA_Count> (72)
4

>  <HBD_Count> (72)
3

>  <Num_RotatableBonds> (72)
1

$$$$
EXJADE (deferasirox).cdx
csChFnd80/03021816142D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (73)
418

>  <Formula> (73)
C21H15N3O4

>  <MolWeight> (73)
373.3615

>  <Item Name> (73)
Deferasirox (Exjade)

>  <Catalog Number> (73)
S1712

>  <Synonyms> (73)
Exjade, ICL-670, ICL-670A, CGP-72670

>  <Target> (73)
P450 (e.g. CYP17)

>  <Form> (73)
Free Base

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

>  <CAS Number> (73)
201530-41-8

>  <ALogP> (73)
4.063

>  <HBA_Count> (73)
3

>  <HBD_Count> (73)
2

>  <Num_RotatableBonds> (73)
4

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/03021816142D

 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
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   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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
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M  END
>  <Mol_ID> (74)
421

>  <Formula> (74)
C21H27N5O4S

>  <MolWeight> (74)
445.53518

>  <Item Name> (74)
Glipizide (Glucotrol)

>  <Catalog Number> (74)
S1715

>  <Synonyms> (74)
Glucotrol XL

>  <Target> (74)
Others

>  <Form> (74)
Free Base

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

>  <CAS Number> (74)
29094-61-9

>  <ALogP> (74)
1.902

>  <HBA_Count> (74)
6

>  <HBD_Count> (74)
3

>  <Num_RotatableBonds> (74)
7

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/03021816142D

 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
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   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
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 25  2  0  0  0  0
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 26 27  1  0  0  0  0
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 30 24  1  0  0  0  0
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 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (75)
422

>  <Formula> (75)
C23H28ClN3O5S

>  <MolWeight> (75)
494.00352

>  <Item Name> (75)
Glyburide (Glibenclamide)

>  <Catalog Number> (75)
S1716

>  <Synonyms> (75)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide

>  <Target> (75)
Potassium Channel

>  <Form> (75)
Free Base

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

>  <CAS Number> (75)
10238-21-8

>  <ALogP> (75)
4.14

>  <HBA_Count> (75)
5

>  <HBD_Count> (75)
3

>  <Num_RotatableBonds> (75)
8

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/03021816142D

 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
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   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> (76)
428

>  <Formula> (76)
C15H22O3

>  <MolWeight> (76)
250.33338

>  <Item Name> (76)
Gemfibrozil (Lopid)

>  <Catalog Number> (76)
S1729

>  <Synonyms> (76)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (76)
PPAR

>  <Form> (76)
Free Base

>  <URL> (76)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

>  <CAS Number> (76)
25812-30-0

>  <ALogP> (76)
4.172

>  <HBA_Count> (76)
2

>  <HBD_Count> (76)
0

>  <Num_RotatableBonds> (76)
6

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/03021816142D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (77)
433

>  <Formula> (77)
C11H15NO5

>  <MolWeight> (77)
241.2405

>  <Item Name> (77)
Methocarbamol (Robaxin)

>  <Catalog Number> (77)
S1736

>  <Synonyms> (77)
Robaxin

>  <Target> (77)
Carbonic Anhydrase

>  <Form> (77)
Free Base

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

>  <CAS Number> (77)
532-03-6

>  <ALogP> (77)
0.916

>  <HBA_Count> (77)
4

>  <HBD_Count> (77)
2

>  <Num_RotatableBonds> (77)
7

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/03021816142D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (78)
435

>  <Formula> (78)
C10H7N3S

>  <MolWeight> (78)
201.24768

>  <Item Name> (78)
Thiabendazole

>  <Catalog Number> (78)
S1739

>  <Synonyms> (78)
Mintezol, Equizole

>  <Target> (78)
P450 (e.g. CYP17)

>  <Form> (78)
Free Base

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

>  <CAS Number> (78)
148-79-8

>  <ALogP> (78)
2.154

>  <HBA_Count> (78)
2

>  <HBD_Count> (78)
1

>  <Num_RotatableBonds> (78)
1

$$$$
Pitavastatin calcium.cdx
csChFnd80/03021816142D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
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 46 47  2  0  0  0  0
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 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (79)
439

>  <Formula> (79)
C50H46CaF2N2O8

>  <MolWeight> (79)
880.9836464

>  <Item Name> (79)
Pitavastatin calcium (Livalo)

>  <Catalog Number> (79)
S1759

>  <Synonyms> (79)
Livalo

>  <Target> (79)
HMG-CoA Reductase

>  <Form> (79)
Calcium salt

>  <URL> (79)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

>  <CAS Number> (79)
147526-32-7

>  <ALogP> (79)
4.96

>  <HBA_Count> (79)
2

>  <HBD_Count> (79)
4

>  <Num_RotatableBonds> (79)
16

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/03021816142D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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 28 23  1  0  0  0  0
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 27 30  1  1  0  0  0
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  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (80)
453

>  <Formula> (80)
C25H38O5

>  <MolWeight> (80)
418.56622

>  <Item Name> (80)
Simvastatin (Zocor)

>  <Catalog Number> (80)
S1792

>  <Synonyms> (80)
Simlup, Simcard, Simvacor, Simvoget, Zorced

>  <Target> (80)
HMG-CoA Reductase

>  <Form> (80)
Free Base

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

>  <CAS Number> (80)
79902-63-9

>  <ALogP> (80)
4.634

>  <HBA_Count> (80)
4

>  <HBD_Count> (80)
1

>  <Num_RotatableBonds> (80)
7

$$$$
ALTACE (ramipril).cdx
csChFnd80/03021816142D

 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
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    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
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    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
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    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> (81)
454

>  <Formula> (81)
C23H32N2O5

>  <MolWeight> (81)
416.51058

>  <Item Name> (81)
Ramipril (Altace)

>  <Catalog Number> (81)
S1793

>  <Synonyms> (81)
Tritace

>  <Target> (81)
RAAS

>  <Form> (81)
Free Base

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

>  <CAS Number> (81)
87333-19-5

>  <ALogP> (81)
0.308

>  <HBA_Count> (81)
4

>  <HBD_Count> (81)
1

>  <Num_RotatableBonds> (81)
10

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/03021816142D

 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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (82)
455

>  <Formula> (82)
C20H21ClO4

>  <MolWeight> (82)
360.83134

>  <Item Name> (82)
Fenofibrate (Tricor, Trilipix)

>  <Catalog Number> (82)
S1794

>  <Synonyms> (82)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide

>  <Target> (82)
NULL

>  <Form> (82)
Free Base

>  <URL> (82)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

>  <CAS Number> (82)
49562-28-9

>  <ALogP> (82)
5.111

>  <HBA_Count> (82)
4

>  <HBD_Count> (82)
0

>  <Num_RotatableBonds> (82)
7

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/03021816142D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 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  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (83)
456

>  <Formula> (83)
C13H23ClN4O3S

>  <MolWeight> (83)
350.86472

>  <Item Name> (83)
Ranitidine Hydrochloride

>  <Catalog Number> (83)
S1801

>  <Synonyms> (83)
Azantac

>  <Target> (83)
NULL

>  <Form> (83)
Hydrochloride

>  <URL> (83)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

>  <CAS Number> (83)
66357-59-3

>  <ALogP> (83)
1.421

>  <HBA_Count> (83)
1

>  <HBD_Count> (83)
2

>  <Num_RotatableBonds> (83)
10

$$$$
Acipimox.cdx
csChFnd80/03021816142D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    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
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (84)
457

>  <Formula> (84)
C6H6N2O3

>  <MolWeight> (84)
154.12344

>  <Item Name> (84)
Acipimox

>  <Catalog Number> (84)
S1806

>  <Synonyms> (84)
K-9321, Olbemox, Olbetam

>  <Target> (84)
Others

>  <Form> (84)
Free Base

>  <URL> (84)
http://www.selleckchem.com/products/Acipimox.html

>  <CAS Number> (84)
51037-30-0

>  <ALogP> (84)
-0.975

>  <HBA_Count> (84)
2

>  <HBD_Count> (84)
0

>  <Num_RotatableBonds> (84)
1

$$$$
CHENIX (chenodiol).cdx
csChFnd80/03021816142D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8101    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.8253    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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 28 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
M  END
>  <Mol_ID> (85)
465

>  <Formula> (85)
C24H40O4

>  <MolWeight> (85)
392.572

>  <Item Name> (85)
Chenodeoxycholic acid

>  <Catalog Number> (85)
S1843

>  <Synonyms> (85)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid

>  <Target> (85)
NULL

>  <Form> (85)
Free Base

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

>  <CAS Number> (85)
474-25-9

>  <ALogP> (85)
4.014

>  <HBA_Count> (85)
1

>  <HBD_Count> (85)
2

>  <Num_RotatableBonds> (85)
4

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/03021816142D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (86)
470

>  <Formula> (86)
C6H7N3O

>  <MolWeight> (86)
137.13928

>  <Item Name> (86)
Isoniazid (Tubizid)

>  <Catalog Number> (86)
S1937

>  <Synonyms> (86)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (86)
Angiogenesis

>  <Form> (86)
Free Base

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

>  <CAS Number> (86)
54-85-3

>  <ALogP> (86)
-0.811

>  <HBA_Count> (86)
2

>  <HBD_Count> (86)
2

>  <Num_RotatableBonds> (86)
1

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (87)
471

>  <Formula> (87)
C24H32N2O9

>  <MolWeight> (87)
492.51888

>  <Item Name> (87)
Enalapril maleate (Vasotec)

>  <Catalog Number> (87)
S1941

>  <Synonyms> (87)
Glioten, Renitec

>  <Target> (87)
Opioid Receptor

>  <Form> (87)
Maleate

>  <URL> (87)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

>  <CAS Number> (87)
76095-16-4

>  <ALogP> (87)
-0.502

>  <HBA_Count> (87)
6

>  <HBD_Count> (87)
1

>  <Num_RotatableBonds> (87)
12

$$$$
Methoxsalen.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (88)
473

>  <Formula> (88)
C12H8O4

>  <MolWeight> (88)
216.18952

>  <Item Name> (88)
Methoxsalen (Oxsoralen)

>  <Catalog Number> (88)
S1952

>  <Synonyms> (88)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (88)
P450 (e.g. CYP17)

>  <Form> (88)
Free Base

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

>  <CAS Number> (88)
298-81-7

>  <ALogP> (88)
2.187

>  <HBA_Count> (88)
4

>  <HBD_Count> (88)
0

>  <Num_RotatableBonds> (88)
1

$$$$
pyrimethamine.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (89)
484

>  <Formula> (89)
C12H13ClN4

>  <MolWeight> (89)
248.71142

>  <Item Name> (89)
Pyrimethamine

>  <Catalog Number> (89)
S2006

>  <Synonyms> (89)
Daraprim

>  <Target> (89)
NULL

>  <Form> (89)
Free Base

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

>  <CAS Number> (89)
58-14-0

>  <ALogP> (89)
2.75

>  <HBA_Count> (89)
2

>  <HBD_Count> (89)
2

>  <Num_RotatableBonds> (89)
2

$$$$
Tanshinone IIA.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (90)
493

>  <Formula> (90)
C19H18O3

>  <MolWeight> (90)
294.34442

>  <Item Name> (90)
Tanshinone IIA (Tanshinone B)

>  <Catalog Number> (90)
S2365

>  <Synonyms> (90)
Tanshinone B, Tanshinone II

>  <Target> (90)
Lipase

>  <Form> (90)
Free Base

>  <URL> (90)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

>  <CAS Number> (90)
568-72-9

>  <ALogP> (90)
4.66

>  <HBA_Count> (90)
3

>  <HBD_Count> (90)
0

>  <Num_RotatableBonds> (90)
0

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/03021816142D

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 19 20  1  0  0  0  0
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 21 16  1  0  0  0  0
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 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (91)
494

>  <Formula> (91)
C20H26ClNO4

>  <MolWeight> (91)
379.87774

>  <Item Name> (91)
Tetrahydropapaverine hydrochloride

>  <Catalog Number> (91)
S2367

>  <Synonyms> (91)
N/A

>  <Target> (91)
Hydroxylase

>  <Form> (91)
Hydrochloride

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

>  <CAS Number> (91)
6429-04-5

>  <ALogP> (91)
3.692

>  <HBA_Count> (91)
4

>  <HBD_Count> (91)
1

>  <Num_RotatableBonds> (91)
6

$$$$
Aloin.cdx
csChFnd80/03021816142D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 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  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (92)
501

>  <Formula> (92)
C21H22O9

>  <MolWeight> (92)
418.39398

>  <Item Name> (92)
Aloin (Barbaloin)

>  <Catalog Number> (92)
S2375

>  <Synonyms> (92)
Barbaloin

>  <Target> (92)
Tyrosinase

>  <Form> (92)
Free Base

>  <URL> (92)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

>  <CAS Number> (92)
1415-73-2

>  <ALogP> (92)
-0.404

>  <HBA_Count> (92)
2

>  <HBD_Count> (92)
7

>  <Num_RotatableBonds> (92)
3

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/03021816142D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
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 54 55  1  0  0  0  0
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 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
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 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (93)
502

>  <Formula> (93)
C42H65NO16

>  <MolWeight> (93)
839.9626

>  <Item Name> (93)
Ammonium Glycyrrhizinate (AMGZ)

>  <Catalog Number> (93)
S2376

>  <Synonyms> (93)
AMGZ

>  <Target> (93)
Dehydrogenase

>  <Form> (93)
Glycyrrhizic acid salt

>  <URL> (93)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

>  <CAS Number> (93)
1407-03-0

>  <ALogP> (93)
-0.915

>  <HBA_Count> (93)
8

>  <HBD_Count> (93)
5

>  <Num_RotatableBonds> (93)
7

$$$$
Biochanin A.cdx
csChFnd80/03021816142D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    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
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.1000    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
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (94)
503

>  <Formula> (94)
C16H12O5

>  <MolWeight> (94)
284.26348

>  <Item Name> (94)
Biochanin A (4-Methylgenistein)

>  <Catalog Number> (94)
S2377

>  <Synonyms> (94)
4-Methylgenistein

>  <Target> (94)
FAAH

>  <Form> (94)
Free Base

>  <URL> (94)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

>  <CAS Number> (94)
491-80-5

>  <ALogP> (94)
2.366

>  <HBA_Count> (94)
3

>  <HBD_Count> (94)
2

>  <Num_RotatableBonds> (94)
2

$$$$
Diosmetin.cdx
csChFnd80/03021816142D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (95)
505

>  <Formula> (95)
C16H12O6

>  <MolWeight> (95)
300.26288

>  <Item Name> (95)
Diosmetin (Luteolin 4-methyl ether)

>  <Catalog Number> (95)
S2380

>  <Synonyms> (95)
Luteolin 4-methyl ether

>  <Target> (95)
P450 (e.g. CYP17)

>  <Form> (95)
Free Base

>  <URL> (95)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

>  <CAS Number> (95)
520-34-3

>  <ALogP> (95)
2.394

>  <HBA_Count> (95)
3

>  <HBD_Count> (95)
3

>  <Num_RotatableBonds> (95)
2

$$$$
D-Mannitol.cdx
csChFnd80/03021816142D

 12 11  0  0  0  0  0  0  0  0999 V2000
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    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 12  1  1  0  0  0
M  END
>  <Mol_ID> (96)
506

>  <Formula> (96)
C6H14O6

>  <MolWeight> (96)
182.17176

>  <Item Name> (96)
D-Mannitol (Osmitrol)

>  <Catalog Number> (96)
S2381

>  <Synonyms> (96)
Mannitol, Osmitrol, Osmofundin

>  <Target> (96)
Others

>  <Form> (96)
Free Base

>  <URL> (96)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

>  <CAS Number> (96)
69-65-8

>  <ALogP> (96)
-2.941

>  <HBA_Count> (96)
0

>  <HBD_Count> (96)
6

>  <Num_RotatableBonds> (96)
5

$$$$
L-carnitine.cdx
csChFnd80/03021816142D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (97)
511

>  <Formula> (97)
C7H15NO3

>  <MolWeight> (97)
161.1989

>  <Item Name> (97)
L-carnitine (Levocarnitine)

>  <Catalog Number> (97)
S2388

>  <Synonyms> (97)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (97)
Others

>  <Form> (97)
quaternary-N  salt

>  <URL> (97)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

>  <CAS Number> (97)
541-15-1

>  <ALogP> (97)
-3.29

>  <HBA_Count> (97)
0

>  <HBD_Count> (97)
1

>  <Num_RotatableBonds> (97)
4

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/03021816142D

 42 45  0  0  0  0  0  0  0  0999 V2000
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   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 21  1  0  0  0  0
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 25 28  1  1  0  0  0
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M  END
>  <Mol_ID> (98)
512

>  <Formula> (98)
C27H34O14

>  <MolWeight> (98)
582.55046

>  <Item Name> (98)
Naringin Dihydrochalcone (Naringin DC)

>  <Catalog Number> (98)
S2389

>  <Synonyms> (98)
Naringin DC

>  <Target> (98)
Phospholipase (e.g. PLA)

>  <Form> (98)
Free Base

>  <URL> (98)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

>  <CAS Number> (98)
18916-17-1

>  <ALogP> (98)
-0.032

>  <HBA_Count> (98)
5

>  <HBD_Count> (98)
9

>  <Num_RotatableBonds> (98)
9

$$$$
Polydatin.cdx
csChFnd80/03021816142D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (99)
513

>  <Formula> (99)
C20H22O8

>  <MolWeight> (99)
390.38388

>  <Item Name> (99)
Polydatin(Piceid)

>  <Catalog Number> (99)
S2390

>  <Synonyms> (99)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside

>  <Target> (99)
Phospholipase (e.g. PLA)

>  <Form> (99)
Free Base

>  <URL> (99)
http://www.selleckchem.com/products/Polydatin(Piceid).html

>  <CAS Number> (99)
65914-17-2

>  <ALogP> (99)
1.16

>  <HBA_Count> (99)
2

>  <HBD_Count> (99)
6

>  <Num_RotatableBonds> (99)
5

$$$$
Sorbitol.cdx
csChFnd80/03021816142D

 12 11  0  0  0  0  0  0  0  0999 V2000
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S2393

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Glucitol

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Others

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Free Base

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http://www.selleckchem.com/products/Sorbitol(Glucitol).html

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50-70-4

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-2.941

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5

$$$$
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csChFnd80/03021816142D

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N/A

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P450

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Free Base

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480-41-1

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2.373

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2

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3

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1

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/03021816142D

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25990-60-7

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1

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4

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4

$$$$
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csChFnd80/03021816142D

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C16H21NO3

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275.34284

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S-(+)-Rolipram

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S2127

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N/A

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PDE

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Free Base

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85416-73-5

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2.349

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1

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4

$$$$
Roflumilast.cdx
csChFnd80/03021816142D

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Roflumilast (Daxas)

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Daxas

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PDE

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7

$$$$
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csChFnd80/03021816142D

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>  <Target> (105)
GPR

>  <Form> (105)
Free Base

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

>  <CAS Number> (105)
1032823-75-8

>  <ALogP> (105)
3.893

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$$$$
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csChFnd80/03021816142D

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>  <Mol_ID> (106)
542

>  <Formula> (106)
C34H41N7O5

>  <MolWeight> (106)
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>  <Item Name> (106)
BIBR-1048 (Dabigatran)

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S2154

>  <Synonyms> (106)
N/A

>  <Target> (106)
Thrombin

>  <Form> (106)
Free Base

>  <URL> (106)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

>  <CAS Number> (106)
211915-06-9

>  <ALogP> (106)
5.751

>  <HBA_Count> (106)
8

>  <HBD_Count> (106)
2

>  <Num_RotatableBonds> (106)
17

$$$$
Avasimibe.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (107)
555

>  <Formula> (107)
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>  <MolWeight> (107)
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>  <Item Name> (107)
Avasimibe (CI-1011)

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S2187

>  <Synonyms> (107)
CI-1011

>  <Target> (107)
P450

>  <Form> (107)
Free Base

>  <URL> (107)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

>  <CAS Number> (107)
166518-60-1

>  <ALogP> (107)
8.227

>  <HBA_Count> (107)
2

>  <HBD_Count> (107)
1

>  <Num_RotatableBonds> (107)
10

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (108)
572

>  <Formula> (108)
C22H18O11

>  <MolWeight> (108)
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>  <Item Name> (108)
(-)-Epigallocatechin gallate

>  <Catalog Number> (108)
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>  <Synonyms> (108)
EGCG

>  <Target> (108)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (108)
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>  <URL> (108)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

>  <CAS Number> (108)
989-51-5

>  <ALogP> (108)
3.097

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3

>  <HBD_Count> (108)
8

>  <Num_RotatableBonds> (108)
4

$$$$
4-Methylumbelliferone.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (109)
575

>  <Formula> (109)
C10H8O3

>  <MolWeight> (109)
176.16872

>  <Item Name> (109)
4-Methylumbelliferone (4-MU)

>  <Catalog Number> (109)
S2256

>  <Synonyms> (109)
4-MU

>  <Target> (109)
Others

>  <Form> (109)
Free Base

>  <URL> (109)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

>  <CAS Number> (109)
90-33-5

>  <ALogP> (109)
2.104

>  <HBA_Count> (109)
2

>  <HBD_Count> (109)
1

>  <Num_RotatableBonds> (109)
0

$$$$
Apigenin.cdx
csChFnd80/03021816142D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (110)
579

>  <Formula> (110)
C15H10O5

>  <MolWeight> (110)
270.2369

>  <Item Name> (110)
Apigenin

>  <Catalog Number> (110)
S2262

>  <Synonyms> (110)
N/A

>  <Target> (110)
P450

>  <Form> (110)
Free Base

>  <URL> (110)
http://www.selleckchem.com/products/Apigenin.html

>  <CAS Number> (110)
520-36-5

>  <ALogP> (110)
2.41

>  <HBA_Count> (110)
2

>  <HBD_Count> (110)
3

>  <Num_RotatableBonds> (110)
1

$$$$
Baicalein.cdx
csChFnd80/03021816142D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (111)
583

>  <Formula> (111)
C15H10O5

>  <MolWeight> (111)
270.2369

>  <Item Name> (111)
Baicalein

>  <Catalog Number> (111)
S2268

>  <Synonyms> (111)
N/A

>  <Target> (111)
P450

>  <Form> (111)
Free Base

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

>  <CAS Number> (111)
491-67-8

>  <ALogP> (111)
2.41

>  <HBA_Count> (111)
2

>  <HBD_Count> (111)
3

>  <Num_RotatableBonds> (111)
1

$$$$
Chlorogenic acid.cdx
csChFnd80/03021816142D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (112)
592

>  <Formula> (112)
C16H18O9

>  <MolWeight> (112)
354.30872

>  <Item Name> (112)
Chlorogenic acid

>  <Catalog Number> (112)
S2280

>  <Synonyms> (112)
N/A

>  <Target> (112)
Others

>  <Form> (112)
Free Base

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

>  <CAS Number> (112)
327-97-9

>  <ALogP> (112)
-0.34

>  <HBA_Count> (112)
3

>  <HBD_Count> (112)
4

>  <Num_RotatableBonds> (112)
5

$$$$
Emodin.cdx
csChFnd80/03021816142D

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 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (113)
600

>  <Formula> (113)
C15H10O5

>  <MolWeight> (113)
270.2369

>  <Item Name> (113)
Emodin

>  <Catalog Number> (113)
S2295

>  <Synonyms> (113)
N/A

>  <Target> (113)
Dehydrogenase

>  <Form> (113)
Free Base

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

>  <CAS Number> (113)
518-82-1

>  <ALogP> (113)
2.568

>  <HBA_Count> (113)
2

>  <HBD_Count> (113)
3

>  <Num_RotatableBonds> (113)
0

$$$$
Enoxolone.cdx
csChFnd80/03021816142D

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    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    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  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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  2 23  1  1  0  0  0
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  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
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 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
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 35 37  1  0  0  0  0
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M  END
>  <Mol_ID> (114)
601

>  <Formula> (114)
C30H46O4

>  <MolWeight> (114)
470.68384

>  <Item Name> (114)
Enoxolone (Glycyrrhetin)

>  <Catalog Number> (114)
S2296

>  <Synonyms> (114)
Glycyrrhetin, Uralenic acid

>  <Target> (114)
Dehydrogenase

>  <Form> (114)
Free Base

>  <URL> (114)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

>  <CAS Number> (114)
471-53-4

>  <ALogP> (114)
5.656

>  <HBA_Count> (114)
2

>  <HBD_Count> (114)
1

>  <Num_RotatableBonds> (114)
1

$$$$
Tolbutamide.cdx
csChFnd80/03021816142D

 18 18  0  0  0  0  0  0  0  0999 V2000
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (115)
609

>  <Formula> (115)
C12H18N2O3S

>  <MolWeight> (115)
270.34792

>  <Item Name> (115)
Tolbutamide

>  <Catalog Number> (115)
S2443

>  <Synonyms> (115)
N/A

>  <Target> (115)
Potassium Channel

>  <Form> (115)
Free Base

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

>  <CAS Number> (115)
64-77-7

>  <ALogP> (115)
2.336

>  <HBA_Count> (115)
3

>  <HBD_Count> (115)
2

>  <Num_RotatableBonds> (115)
5

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/03021816142D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (116)
613

>  <Formula> (116)
C24H40O4

>  <MolWeight> (116)
392.572

>  <Item Name> (116)
Hyodeoxycholic acid (HDCA)

>  <Catalog Number> (116)
S2311

>  <Synonyms> (116)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA

>  <Target> (116)
Others

>  <Form> (116)
Free Base

>  <URL> (116)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

>  <CAS Number> (116)
83-49-8

>  <ALogP> (116)
4.014

>  <HBA_Count> (116)
1

>  <HBD_Count> (116)
2

>  <Num_RotatableBonds> (116)
4

$$$$
Icariin.cdx
csChFnd80/03021816142D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
  2 35  1  6  0  0  0
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M  END
>  <Mol_ID> (117)
614

>  <Formula> (117)
C33H40O15

>  <MolWeight> (117)
676.6617

>  <Item Name> (117)
Icariin

>  <Catalog Number> (117)
S2312

>  <Synonyms> (117)
N/A

>  <Target> (117)
PDE

>  <Form> (117)
Free Base

>  <URL> (117)
http://www.selleckchem.com/products/Icariin.html

>  <CAS Number> (117)
489-32-7

>  <ALogP> (117)
0.983

>  <HBA_Count> (117)
7

>  <HBD_Count> (117)
8

>  <Num_RotatableBonds> (117)
9

$$$$
Kaempferol.cdx
csChFnd80/03021816142D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (118)
616

>  <Formula> (118)
C15H10O6

>  <MolWeight> (118)
286.2363

>  <Item Name> (118)
Kaempferol

>  <Catalog Number> (118)
S2314

>  <Synonyms> (118)
N/A

>  <Target> (118)
Others

>  <Form> (118)
Free Base

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

>  <CAS Number> (118)
520-18-3

>  <ALogP> (118)
1.872

>  <HBA_Count> (118)
2

>  <HBD_Count> (118)
4

>  <Num_RotatableBonds> (118)
1

$$$$
Luteolin.cdx
csChFnd80/03021816142D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (119)
619

>  <Formula> (119)
C15H10O6

>  <MolWeight> (119)
286.2363

>  <Item Name> (119)
Luteolin

>  <Catalog Number> (119)
S2320

>  <Synonyms> (119)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (119)
PDE

>  <Form> (119)
Free Base

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

>  <CAS Number> (119)
491-70-3

>  <ALogP> (119)
2.168

>  <HBA_Count> (119)
2

>  <HBD_Count> (119)
4

>  <Num_RotatableBonds> (119)
1

$$$$
Naringin.cdx
csChFnd80/03021816142D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    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
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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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 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (120)
627

>  <Formula> (120)
C27H32O14

>  <MolWeight> (120)
580.53458

>  <Item Name> (120)
Naringin (Naringoside)

>  <Catalog Number> (120)
S2329

>  <Synonyms> (120)
Naringoside, Naringenine-7-rhamnosidoglucoside

>  <Target> (120)
P450 (e.g. CYP17)

>  <Form> (120)
Free Base

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

>  <CAS Number> (120)
10236-47-2

>  <ALogP> (120)
-0.415

>  <HBA_Count> (120)
6

>  <HBD_Count> (120)
8

>  <Num_RotatableBonds> (120)
6

$$$$
OROTIC ACID.cdx
csChFnd80/03021816142D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (121)
631

>  <Formula> (121)
C5H4N2O4

>  <MolWeight> (121)
156.09626

>  <Item Name> (121)
Orotic acid (6-Carboxyuracil)

>  <Catalog Number> (121)
S2336

>  <Synonyms> (121)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan

>  <Target> (121)
Others

>  <Form> (121)
Free Base

>  <URL> (121)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

>  <CAS Number> (121)
65-86-1

>  <ALogP> (121)
-1.152

>  <HBA_Count> (121)
3

>  <HBD_Count> (121)
2

>  <Num_RotatableBonds> (121)
1

$$$$
Paeonol.cdx
csChFnd80/03021816142D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    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  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (122)
634

>  <Formula> (122)
C9H10O3

>  <MolWeight> (122)
166.1739

>  <Item Name> (122)
Paeonol (Peonol)

>  <Catalog Number> (122)
S2339

>  <Synonyms> (122)
Peonol

>  <Target> (122)
MAO

>  <Form> (122)
Free Base

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

>  <CAS Number> (122)
552-41-0

>  <ALogP> (122)
1.311

>  <HBA_Count> (122)
2

>  <HBD_Count> (122)
1

>  <Num_RotatableBonds> (122)
2

$$$$
Phlorizin.cdx
csChFnd80/03021816142D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
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 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (123)
637

>  <Formula> (123)
C21H24O10

>  <MolWeight> (123)
436.40926

>  <Item Name> (123)
Phlorizin (Phloridzin)

>  <Catalog Number> (123)
S2343

>  <Synonyms> (123)
Phlorhizin, Phlorizoside

>  <Target> (123)
SGLT

>  <Form> (123)
Free Base

>  <URL> (123)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

>  <CAS Number> (123)
60-81-1

>  <ALogP> (123)
0.827

>  <HBA_Count> (123)
3

>  <HBD_Count> (123)
7

>  <Num_RotatableBonds> (123)
7

$$$$
Piperine.cdx
csChFnd80/03021816142D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    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    2.1000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    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
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (124)
638

>  <Formula> (124)
C17H19NO3

>  <MolWeight> (124)
285.33766

>  <Item Name> (124)
Piperine (1-Piperoylpiperidine)

>  <Catalog Number> (124)
S2344

>  <Synonyms> (124)
Piperin

>  <Target> (124)
P450 (e.g. CYP17)

>  <Form> (124)
Free Base

>  <URL> (124)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

>  <CAS Number> (124)
94-62-2

>  <ALogP> (124)
2.864

>  <HBA_Count> (124)
3

>  <HBD_Count> (124)
0

>  <Num_RotatableBonds> (124)
3

$$$$
Sodium Danshensu.cdx
csChFnd80/03021816142D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    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  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (125)
645

>  <Formula> (125)
C9H9NaO5

>  <MolWeight> (125)
220.15453

>  <Item Name> (125)
Sodium Danshensu

>  <Catalog Number> (125)
S2401

>  <Synonyms> (125)
N/A

>  <Target> (125)
P450

>  <Form> (125)
Sodium Salt

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

>  <CAS Number> (125)
67920-52-9

>  <ALogP> (125)
-0.795

>  <HBA_Count> (125)
0

>  <HBD_Count> (125)
3

>  <Num_RotatableBonds> (125)
3

$$$$
Isoliquiritigenin.cdx
csChFnd80/03021816142D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (126)
646

>  <Formula> (126)
C15H12O4

>  <MolWeight> (126)
256.25338

>  <Item Name> (126)
Isoliquiritigenin

>  <Catalog Number> (126)
S2404

>  <Synonyms> (126)
N/A

>  <Target> (126)
Others

>  <Form> (126)
Free Base

>  <URL> (126)
http://www.selleckchem.com/products/Isoliquiritigenin.html

>  <CAS Number> (126)
961-29-5

>  <ALogP> (126)
2.975

>  <HBA_Count> (126)
1

>  <HBD_Count> (126)
3

>  <Num_RotatableBonds> (126)
3

$$$$
Benserazide hydrochloride.cdx
csChFnd80/03021816142D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (127)
651

>  <Formula> (127)
C10H16ClN3O5

>  <MolWeight> (127)
293.70414

>  <Item Name> (127)
Benserazide HCl

>  <Catalog Number> (127)
S2453

>  <Synonyms> (127)
Serazide

>  <Target> (127)
Dopamine Receptor

>  <Form> (127)
Hydrochloride

>  <URL> (127)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (127)
14919-77-8

>  <ALogP> (127)
-1.245

>  <HBA_Count> (127)
1

>  <HBD_Count> (127)
7

>  <Num_RotatableBonds> (127)
5

$$$$
WAY362450.cdx
csChFnd80/03021816142D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    4.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4775    4.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    5.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 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
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (128)
674

>  <Formula> (128)
C25H24F2N2O3

>  <MolWeight> (128)
438.4664664

>  <Item Name> (128)
Turofexorate Isopropyl (XL335)

>  <Catalog Number> (128)
S2694

>  <Synonyms> (128)
N/A

>  <Target> (128)
FXR

>  <Form> (128)
Free Base

>  <URL> (128)
http://www.selleckchem.com/products/way-362450.html

>  <CAS Number> (128)
629664-81-9

>  <ALogP> (128)
4.968

>  <HBA_Count> (128)
3

>  <HBD_Count> (128)
1

>  <Num_RotatableBonds> (128)
4

$$$$
Milrinone.cdx
csChFnd80/03021816142D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <Mol_ID> (129)
676

>  <Formula> (129)
C12H9N3O

>  <MolWeight> (129)
211.21936

>  <Item Name> (129)
Milrinone (Primacor)

>  <Catalog Number> (129)
S2484

>  <Synonyms> (129)
Primacor

>  <Target> (129)
ATPase

>  <Form> (129)
Free Base

>  <URL> (129)
http://www.selleckchem.com/products/Milrinone(Primacor).html

>  <CAS Number> (129)
78415-72-2

>  <ALogP> (129)
0.356

>  <HBA_Count> (129)
2

>  <HBD_Count> (129)
1

>  <Num_RotatableBonds> (129)
1

$$$$
Mycophenolic acid.cdx
csChFnd80/03021816142D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (130)
679

>  <Formula> (130)
C17H20O6

>  <MolWeight> (130)
320.3371

>  <Item Name> (130)
Mycophenolic acid

>  <Catalog Number> (130)
S2487

>  <Synonyms> (130)
Mycophenolate

>  <Target> (130)
Dehydrogenase

>  <Form> (130)
Free Base

>  <URL> (130)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (130)
24280-93-1

>  <ALogP> (130)
3.157

>  <HBA_Count> (130)
4

>  <HBD_Count> (130)
1

>  <Num_RotatableBonds> (130)
6

$$$$
nateglinide.cdx
csChFnd80/03021816142D

 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> (131)
680

>  <Formula> (131)
C19H27NO3

>  <MolWeight> (131)
317.42258

>  <Item Name> (131)
Nateglinide (Starlix)

>  <Catalog Number> (131)
S2489

>  <Synonyms> (131)
Starlix

>  <Target> (131)
Potassium Channel

>  <Form> (131)
Free Base

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

>  <CAS Number> (131)
105816-04-4

>  <ALogP> (131)
3.981

>  <HBA_Count> (131)
2

>  <HBD_Count> (131)
1

>  <Num_RotatableBonds> (131)
6

$$$$
Itraconazole.cdx
csChFnd80/03021816142D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  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  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  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 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (132)
681

>  <Formula> (132)
C35H38Cl2N8O4

>  <MolWeight> (132)
705.63342

>  <Item Name> (132)
Itraconazole (Sporanox)

>  <Catalog Number> (132)
S2476

>  <Synonyms> (132)
Sporanox

>  <Target> (132)
P450 (e.g. CYP17)

>  <Form> (132)
Free Base

>  <URL> (132)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

>  <CAS Number> (132)
84625-61-6

>  <ALogP> (132)
6.434

>  <HBA_Count> (132)
7

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11

$$$$
Ozagrel.cdx
csChFnd80/03021816142D

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686

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C13H12N2O2

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228.24658

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Ozagrel

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S2496

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OKY 046

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Factor Xa

>  <Form> (133)
Free Base

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

>  <CAS Number> (133)
82571-53-7

>  <ALogP> (133)
1.604

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2

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0

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4

$$$$
Racecadotril.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (134)
690

>  <Formula> (134)
C21H23NO4S

>  <MolWeight> (134)
385.47662

>  <Item Name> (134)
Racecadotril (Acetorphan)

>  <Catalog Number> (134)
S2503

>  <Synonyms> (134)
Acetorphan

>  <Target> (134)
Opioid Receptor

>  <Form> (134)
Free Base

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

>  <CAS Number> (134)
81110-73-8

>  <ALogP> (134)
3.128

>  <HBA_Count> (134)
4

>  <HBD_Count> (134)
1

>  <Num_RotatableBonds> (134)
11

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (135)
696

>  <Formula> (135)
C23H39ClN6O7S

>  <MolWeight> (135)
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>  <Item Name> (135)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Catalog Number> (135)
S2515

>  <Synonyms> (135)
Levitra

>  <Target> (135)
PDE

>  <Form> (135)
Hydrochloride trihydrate

>  <URL> (135)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

>  <CAS Number> (135)
330808-88-3

>  <ALogP> (135)
2.109

>  <HBA_Count> (135)
6

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1

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8

$$$$
untitled.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (136)
710

>  <Formula> (136)
C19H18ClN3O5S

>  <MolWeight> (136)
435.88132

>  <Item Name> (136)
Rivaroxaban (Xarelto)

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S3002

>  <Synonyms> (136)
N/A

>  <Target> (136)
Factor Xa

>  <Form> (136)
Free Base

>  <URL> (136)
http://www.selleckchem.com/products/Rivaroxaban.html

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366789-02-8

>  <ALogP> (136)
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1

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$$$$
Phenformin hydrochloride.cdx
csChFnd80/03021816142D

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Proteasome

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133407-82-6

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TAK700

>  <Target> (142)
P450

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Free Base

>  <URL> (142)
http://www.selleckchem.com/products/TAK-700.html

>  <CAS Number> (142)
566939-85-3

>  <ALogP> (142)
1.075

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2

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1

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2

$$$$
SNX2112.cdx
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HSP

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Free Base

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http://www.selleckchem.com/products/snx-2112.html

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908112-43-6

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3.709

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3

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3

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5

$$$$
untitled.cdx
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>  <Formula> (144)
C25H27F4N3O3S

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>  <Item Name> (144)
Odanacatib (MK 0822)

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S1115

>  <Synonyms> (144)
MK0822

>  <Target> (144)
Cathepsin K

>  <Form> (144)
Free Base

>  <URL> (144)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

>  <CAS Number> (144)
603139-19-1

>  <ALogP> (144)
3.978

>  <HBA_Count> (144)
3

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2

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10

$$$$
Clinofbrate.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (145)
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>  <Item Name> (145)
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RAAS

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>  <URL> (145)
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30299-08-2

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$$$$
PF3845.cdx
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>  <Mol_ID> (146)
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PF-3845

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N/A

>  <Target> (146)
FAAH

>  <Form> (146)
Free Base

>  <URL> (146)
http://www.selleckchem.com/products/pf-3845.html

>  <CAS Number> (146)
1196109-52-0

>  <ALogP> (146)
4.55

>  <HBA_Count> (146)
4

>  <HBD_Count> (146)
1

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6

$$$$
SNX5422.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (147)
788

>  <Formula> (147)
C25H30F3N5O4

>  <MolWeight> (147)
521.5320096

>  <Item Name> (147)
PF-04929113 (SNX-5422)

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S2656

>  <Synonyms> (147)
N/A

>  <Target> (147)
HSP

>  <Form> (147)
Free Base

>  <URL> (147)
http://www.selleckchem.com/products/pf-04929113.html

>  <CAS Number> (147)
908115-27-5

>  <ALogP> (147)
3.126

>  <HBA_Count> (147)
5

>  <HBD_Count> (147)
3

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8

$$$$
Ciprofibrate.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (148)
791

>  <Formula> (148)
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289.15446

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Ciprofibrate

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S2665

>  <Synonyms> (148)
N/A

>  <Target> (148)
PPAR

>  <Form> (148)
Free Base

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

>  <CAS Number> (148)
52214-84-3

>  <ALogP> (148)
2.954

>  <HBA_Count> (148)
2

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0

>  <Num_RotatableBonds> (148)
4

$$$$
Geldanamycin.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (149)
794

>  <Formula> (149)
C29H40N2O9

>  <MolWeight> (149)
560.6359

>  <Item Name> (149)
Geldanamycin

>  <Catalog Number> (149)
S2713

>  <Synonyms> (149)
N/A

>  <Target> (149)
HSP

>  <Form> (149)
Free Base

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

>  <CAS Number> (149)
30562-34-6

>  <ALogP> (149)
2.36

>  <HBA_Count> (149)
8

>  <HBD_Count> (149)
3

>  <Num_RotatableBonds> (149)
5

$$$$
A769662.cdx
csChFnd80/03021816142D

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795

>  <Formula> (150)
C20H12N2O3S

>  <MolWeight> (150)
360.38588

>  <Item Name> (150)
A-769662

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S2697

>  <Synonyms> (150)
N/A

>  <Target> (150)
AMPK

>  <Form> (150)
Free Base

>  <URL> (150)
http://www.selleckchem.com/products/a-769662.html

>  <CAS Number> (150)
844499-71-4

>  <ALogP> (150)
3.135

>  <HBA_Count> (150)
1

>  <HBD_Count> (150)
3

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2

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (151)
807

>  <Formula> (151)
C14H16ClF2N3S

>  <MolWeight> (151)
331.8117464

>  <Item Name> (151)
Nepicastat hydrochloride

>  <Catalog Number> (151)
S2695

>  <Synonyms> (151)
SYN117

>  <Target> (151)
Hydroxylase

>  <Form> (151)
Hydrochloride

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

>  <CAS Number> (151)
170151-24-3

>  <ALogP> (151)
3.008

>  <HBA_Count> (151)
0

>  <HBD_Count> (151)
2

>  <Num_RotatableBonds> (151)
2

$$$$
Linagliptin.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (152)
820

>  <Formula> (152)
C25H28N8O2

>  <MolWeight> (152)
472.54222

>  <Item Name> (152)
Linagliptin (BI-1356)

>  <Catalog Number> (152)
S3031

>  <Synonyms> (152)
N/A

>  <Target> (152)
DPP-4

>  <Form> (152)
Free Base

>  <URL> (152)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

>  <CAS Number> (152)
668270-12-0

>  <ALogP> (152)
2.718

>  <HBA_Count> (152)
5

>  <HBD_Count> (152)
1

>  <Num_RotatableBonds> (152)
5

$$$$
Aspartame.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (153)
846

>  <Formula> (153)
C14H18N2O5

>  <MolWeight> (153)
294.30312

>  <Item Name> (153)
Aspartame

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S2036

>  <Synonyms> (153)
Nutrasweet

>  <Target> (153)
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>  <Form> (153)
Free Base

>  <URL> (153)
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>  <CAS Number> (153)
22839-47-0

>  <ALogP> (153)
-2.455

>  <HBA_Count> (153)
4

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2

>  <Num_RotatableBonds> (153)
8

$$$$
Epalrestat.cdx
csChFnd80/03021816142D

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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (154)
849

>  <Formula> (154)
C15H13NO3S2

>  <MolWeight> (154)
319.39862

>  <Item Name> (154)
Epalrestat

>  <Catalog Number> (154)
S2035

>  <Synonyms> (154)
N/A

>  <Target> (154)
Others

>  <Form> (154)
Free Base

>  <URL> (154)
http://www.selleckchem.com/products/epalrestat.html

>  <CAS Number> (154)
82159-09-9

>  <ALogP> (154)
3.442

>  <HBA_Count> (154)
2

>  <HBD_Count> (154)
0

>  <Num_RotatableBonds> (154)
4

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/03021816142D

 27 26  0  0  0  0  0  0  0  0999 V2000
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   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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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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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 19  1  0  0  0  0
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 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (155)
854

>  <Formula> (155)
C18H28N2O7

>  <MolWeight> (155)
384.42412

>  <Item Name> (155)
Enalaprilat dihydrate

>  <Catalog Number> (155)
S1657

>  <Synonyms> (155)
N/A

>  <Target> (155)
RAAS

>  <Form> (155)
Dihydrate

>  <URL> (155)
http://www.selleckchem.com/products/Enalaprilat.html

>  <CAS Number> (155)
84680-54-6

>  <ALogP> (155)
-1.53

>  <HBA_Count> (155)
3

>  <HBD_Count> (155)
1

>  <Num_RotatableBonds> (155)
8

$$$$
Acemetacin.cdx
csChFnd80/03021816142D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  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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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (156)
856

>  <Formula> (156)
C21H18ClNO6

>  <MolWeight> (156)
415.82372

>  <Item Name> (156)
Acemetacin (Emflex)

>  <Catalog Number> (156)
S2602

>  <Synonyms> (156)
N/A

>  <Target> (156)
COX

>  <Form> (156)
Free Base

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

>  <CAS Number> (156)
53164-05-9

>  <ALogP> (156)
3.942

>  <HBA_Count> (156)
5

>  <HBD_Count> (156)
0

>  <Num_RotatableBonds> (156)
7

$$$$
Lonidamine.cdx
csChFnd80/03021816142D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (157)
861

>  <Formula> (157)
C15H10Cl2N2O2

>  <MolWeight> (157)
321.1581

>  <Item Name> (157)
Lonidamine

>  <Catalog Number> (157)
S2610

>  <Synonyms> (157)
N/A

>  <Target> (157)
Others

>  <Form> (157)
Free Base

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

>  <CAS Number> (157)
50264-69-2

>  <ALogP> (157)
4.65

>  <HBA_Count> (157)
2

>  <HBD_Count> (157)
0

>  <Num_RotatableBonds> (157)
3

$$$$
Miglitol.cdx
csChFnd80/03021816142D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0951    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (158)
863

>  <Formula> (158)
C8H17NO5

>  <MolWeight> (158)
207.22428

>  <Item Name> (158)
Miglitol (Glyset)

>  <Catalog Number> (158)
S2589

>  <Synonyms> (158)
N/A

>  <Target> (158)
Others

>  <Form> (158)
Free Base

>  <URL> (158)
http://www.selleckchem.com/products/miglitol-glyset.html

>  <CAS Number> (158)
72432-03-2

>  <ALogP> (158)
-2.444

>  <HBA_Count> (158)
0

>  <HBD_Count> (158)
5

>  <Num_RotatableBonds> (158)
3

$$$$
Tolvaptan.cdx
csChFnd80/03021816142D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.6055    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4510    5.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (159)
869

>  <Formula> (159)
C26H25ClN2O3

>  <MolWeight> (159)
448.9413

>  <Item Name> (159)
Tolvaptan (OPC-41061)

>  <Catalog Number> (159)
S2593

>  <Synonyms> (159)
Samsca

>  <Target> (159)
Estrogen/progestogen Receptor

>  <Form> (159)
Free Base

>  <URL> (159)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

>  <CAS Number> (159)
150683-30-0

>  <ALogP> (159)
5.127

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2

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2

>  <Num_RotatableBonds> (159)
3

$$$$
Genipin.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (160)
873

>  <Formula> (160)
C11H14O5

>  <MolWeight> (160)
226.22586

>  <Item Name> (160)
Genipin

>  <Catalog Number> (160)
S2412

>  <Synonyms> (160)
N/A

>  <Target> (160)
Others

>  <Form> (160)
Free Base

>  <URL> (160)
http://www.selleckchem.com/products/genipin.html

>  <CAS Number> (160)
6902-77-8

>  <ALogP> (160)
-0.319

>  <HBA_Count> (160)
3

>  <HBD_Count> (160)
1

>  <Num_RotatableBonds> (160)
3

$$$$
Gliclazide.cdx
csChFnd80/03021816142D

 22 24  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> (161)
876

>  <Formula> (161)
C15H21N3O3S

>  <MolWeight> (161)
323.41054

>  <Item Name> (161)
Gliclazide (Diamicron)

>  <Catalog Number> (161)
S2601

>  <Synonyms> (161)
N/A

>  <Target> (161)
Potassium Channel

>  <Form> (161)
Free Base

>  <URL> (161)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (161)
21187-98-4

>  <ALogP> (161)
1.905

>  <HBA_Count> (161)
3

>  <HBD_Count> (161)
2

>  <Num_RotatableBonds> (161)
3

$$$$
Quinapril hydrochloride.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (162)
879

>  <Formula> (162)
C25H31ClN2O5

>  <MolWeight> (162)
474.97704

>  <Item Name> (162)
Quinapril hydrochloride (Accupril)

>  <Catalog Number> (162)
S2581

>  <Synonyms> (162)
N/A

>  <Target> (162)
RAAS

>  <Form> (162)
Hydrochloride

>  <URL> (162)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

>  <CAS Number> (162)
82586-55-8

>  <ALogP> (162)
1.038

>  <HBA_Count> (162)
4

>  <HBD_Count> (162)
1

>  <Num_RotatableBonds> (162)
10

$$$$
Captopril.cdx
csChFnd80/03021816142D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (163)
882

>  <Formula> (163)
C9H15NO3S

>  <MolWeight> (163)
217.2853

>  <Item Name> (163)
Captopril (Capoten)

>  <Catalog Number> (163)
S2051

>  <Synonyms> (163)
N/A

>  <Target> (163)
RAAS

>  <Form> (163)
Free Base

>  <URL> (163)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (163)
62571-86-2

>  <ALogP> (163)
0.667

>  <HBA_Count> (163)
2

>  <HBD_Count> (163)
0

>  <Num_RotatableBonds> (163)
3

$$$$
Gimeracil.cdx
csChFnd80/03021816142D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (164)
886

>  <Formula> (164)
C5H4ClNO2

>  <MolWeight> (164)
145.54376

>  <Item Name> (164)
Gimeracil

>  <Catalog Number> (164)
S2055

>  <Synonyms> (164)
N/A

>  <Target> (164)
Dehydrogenase

>  <Form> (164)
Free Base

>  <URL> (164)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (164)
103766-25-2

>  <ALogP> (164)
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1

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2

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0

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/03021816142D

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Pioglitazone hydrochloride (Actos)

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N/A

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P450 (e.g. CYP17)

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Hydrochloride

>  <URL> (165)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

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112529-15-4

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4.289

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7

$$$$
AT13387.cdx
csChFnd80/03021816142D

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>  <Item Name> (166)
Onalespib (AT13387)

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S1163

>  <Synonyms> (166)
N/A

>  <Target> (166)
HSP

>  <Form> (166)
Free Base

>  <URL> (166)
http://www.selleckchem.com/products/at13387.html

>  <CAS Number> (166)
912999-49-6

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3.322

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1

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$$$$
Ganetespib(STA-9090).cdx
csChFnd80/03021816142D

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N/A

>  <Target> (167)
HSP

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Free Base

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http://www.selleckchem.com/products/ganetespib-sta-9090.html

>  <CAS Number> (167)
888216-25-9

>  <ALogP> (167)
3.866

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2

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3

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$$$$
KW-2478.cdx
csChFnd80/03021816142D

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HSP

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$$$$
Dalcetrapib£¨JTT-705£©.cdx
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SGLT

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Free Base

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$$$$
Rimonabant.cdx
csChFnd80/03021816142D

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946

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C22H21Cl3N4O

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463.78734

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Rimonabant (SR141716)

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S3021

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N/A

>  <Target> (173)
Cannabinoid Receptor

>  <Form> (173)
Free Base

>  <URL> (173)
http://www.selleckchem.com/products/rimonabant-sr141716.html

>  <CAS Number> (173)
168273-06-1

>  <ALogP> (173)
6.613

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2

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1

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4

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PMSF.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (174)
950

>  <Formula> (174)
C7H7FO2S

>  <MolWeight> (174)
174.1926832

>  <Item Name> (174)
PMSF (Phenylmethylsulfonyl Fluoride)

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S3025

>  <Synonyms> (174)
N/A

>  <Target> (174)
Serine Protease,Cysteine Protease

>  <Form> (174)
Free Base

>  <URL> (174)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

>  <CAS Number> (174)
329-98-6

>  <ALogP> (174)
1.459

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2

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0

>  <Num_RotatableBonds> (174)
2

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (175)
958

>  <Formula> (175)
C26H32N2O

>  <MolWeight> (175)
388.54508

>  <Item Name> (175)
Galeterone (TOK-001)

>  <Catalog Number> (175)
S2803

>  <Synonyms> (175)
VN124-1

>  <Target> (175)
Androgen Receptor, P450

>  <Form> (175)
Free Base

>  <URL> (175)
http://www.selleckchem.com/products/galeterone-tok-001.html

>  <CAS Number> (175)
851983-85-2

>  <ALogP> (175)
4.897

>  <HBA_Count> (175)
1

>  <HBD_Count> (175)
1

>  <Num_RotatableBonds> (175)
1

$$$$
vildagliptin.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (176)
968

>  <Formula> (176)
C17H25N3O2

>  <MolWeight> (176)
303.3993

>  <Item Name> (176)
Vildagliptin (LAF-237)

>  <Catalog Number> (176)
S3033

>  <Synonyms> (176)
Galvus

>  <Target> (176)
DPP-4

>  <Form> (176)
Free Base

>  <URL> (176)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

>  <CAS Number> (176)
274901-16-5

>  <ALogP> (176)
0.179

>  <HBA_Count> (176)
1

>  <HBD_Count> (176)
1

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3

$$$$
Pravastatin sodium.cdx
csChFnd80/03021816142D

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 27 28  2  0  0  0  0
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M  END
>  <Mol_ID> (177)
971

>  <Formula> (177)
C23H35NaO7

>  <MolWeight> (177)
446.50957

>  <Item Name> (177)
Pravastatin sodium

>  <Catalog Number> (177)
S3036

>  <Synonyms> (177)
Selektine

>  <Target> (177)
HMG-CoA Reductase

>  <Form> (177)
Free Base

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

>  <CAS Number> (177)
81131-70-6

>  <ALogP> (177)
0.682

>  <HBA_Count> (177)
2

>  <HBD_Count> (177)
3

>  <Num_RotatableBonds> (177)
11

$$$$
Finasteride.cdx
csChFnd80/03021816142D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (178)
979

>  <Formula> (178)
C23H36N2O2

>  <MolWeight> (178)
372.54414

>  <Item Name> (178)
Finasteride

>  <Catalog Number> (178)
S1197

>  <Synonyms> (178)
N/A

>  <Target> (178)
5-alpha Reductase

>  <Form> (178)
Free Base

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

>  <CAS Number> (178)
98319-26-7

>  <ALogP> (178)
3.174

>  <HBA_Count> (178)
2

>  <HBD_Count> (178)
2

>  <Num_RotatableBonds> (178)
2

$$$$
Acarbose.cdx
csChFnd80/03021816142D

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 10  7  1  6  0  0  0
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 18  8  1  6  0  0  0
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M  END
>  <Mol_ID> (179)
984

>  <Formula> (179)
C25H43NO18

>  <MolWeight> (179)
645.60482

>  <Item Name> (179)
Acarbose

>  <Catalog Number> (179)
S1271

>  <Synonyms> (179)
Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (179)
Others

>  <Form> (179)
Free Base

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

>  <CAS Number> (179)
56180-94-0

>  <ALogP> (179)
-6.839

>  <HBA_Count> (179)
5

>  <HBD_Count> (179)
13

>  <Num_RotatableBonds> (179)
9

$$$$
Tioxolone.cdx
csChFnd80/03021816142D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (180)
986

>  <Formula> (180)
C7H4O3S

>  <MolWeight> (180)
168.16986

>  <Item Name> (180)
Tioxolone

>  <Catalog Number> (180)
S2603

>  <Synonyms> (180)
N/A

>  <Target> (180)
Carbonic Anhydrase

>  <Form> (180)
Free Base

>  <URL> (180)
http://www.selleckchem.com/products/tioxolone.html

>  <CAS Number> (180)
4991-65-5

>  <ALogP> (180)
2.303

>  <HBA_Count> (180)
2

>  <HBD_Count> (180)
1

>  <Num_RotatableBonds> (180)
0

$$$$
Gliquidone.cdx
csChFnd80/03021816142D

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    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (181)
996

>  <Formula> (181)
C27H33N3O6S

>  <MolWeight> (181)
527.63242

>  <Item Name> (181)
Gliquidone

>  <Catalog Number> (181)
S3151

>  <Synonyms> (181)
Glurenorm

>  <Target> (181)
Potassium Channel

>  <Form> (181)
Free Base

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

>  <CAS Number> (181)
33342-05-1

>  <ALogP> (181)
4.214

>  <HBA_Count> (181)
6

>  <HBD_Count> (181)
2

>  <Num_RotatableBonds> (181)
7

$$$$
Brinzolamide.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (182)
1002

>  <Formula> (182)
C12H21N3O5S3

>  <MolWeight> (182)
383.50724

>  <Item Name> (182)
Brinzolamide

>  <Catalog Number> (182)
S3178

>  <Synonyms> (182)
Azopt

>  <Target> (182)
Carbonic Anhydrase

>  <Form> (182)
Free Base

>  <URL> (182)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (182)
138890-62-7

>  <ALogP> (182)
-0.772

>  <HBA_Count> (182)
5

>  <HBD_Count> (182)
2

>  <Num_RotatableBonds> (182)
7

$$$$
Flumequine.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (183)
1005

>  <Formula> (183)
C14H12FNO3

>  <MolWeight> (183)
261.2483832

>  <Item Name> (183)
Flumequine

>  <Catalog Number> (183)
S3181

>  <Synonyms> (183)
N/A

>  <Target> (183)
Topoisomerase

>  <Form> (183)
Free Base

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

>  <CAS Number> (183)
42835-25-6

>  <ALogP> (183)
2.27

>  <HBA_Count> (183)
2

>  <HBD_Count> (183)
0

>  <Num_RotatableBonds> (183)
1

$$$$
Moclobemide.cdx
csChFnd80/03021816142D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (184)
1019

>  <Formula> (184)
C13H17ClN2O2

>  <MolWeight> (184)
268.73928

>  <Item Name> (184)
Moclobemide (Ro 111163)

>  <Catalog Number> (184)
S3212

>  <Synonyms> (184)
N/A

>  <Target> (184)
MAO

>  <Form> (184)
Free Base

>  <URL> (184)
http://www.selleckchem.com/products/moclobemide.html

>  <CAS Number> (184)
71320-77-9

>  <ALogP> (184)
1.528

>  <HBA_Count> (184)
2

>  <HBD_Count> (184)
1

>  <Num_RotatableBonds> (184)
4

$$$$
Ascorbic acid.cdx
csChFnd80/03021816142D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (185)
1021

>  <Formula> (185)
C6H8O6

>  <MolWeight> (185)
176.12412

>  <Item Name> (185)
Vitamin C (Ascorbic acid)

>  <Catalog Number> (185)
S3114

>  <Synonyms> (185)
N/A

>  <Target> (185)
Vitamin

>  <Form> (185)
Free Base

>  <URL> (185)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

>  <CAS Number> (185)
50-81-7

>  <ALogP> (185)
-1.709

>  <HBA_Count> (185)
2

>  <HBD_Count> (185)
4

>  <Num_RotatableBonds> (185)
2

$$$$
carfilzomib(PR-171).cdx
csChFnd80/03021816142D

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1023

>  <Formula> (186)
C40H57N5O7

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Carfilzomib (PR-171)

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N/A

>  <Target> (186)
Proteasome

>  <Form> (186)
Free Base

>  <URL> (186)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

>  <CAS Number> (186)
868540-17-4

>  <ALogP> (186)
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7

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4

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$$$$
T0070907.cdx
csChFnd80/03021816142D

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1037

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C12H8ClN3O3

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277.66322

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T0070907

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S2871

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N/A

>  <Target> (187)
PPAR

>  <Form> (187)
Free Base

>  <URL> (187)
http://www.selleckchem.com/products/t0070907.html

>  <CAS Number> (187)
313516-66-4

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2.022

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2

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1

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3

$$$$
Inosine.cdx
csChFnd80/03021816142D

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M  END
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1049

>  <Formula> (188)
C10H12N4O5

>  <MolWeight> (188)
268.22608

>  <Item Name> (188)
Inosine

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S2442

>  <Synonyms> (188)
N/A

>  <Target> (188)
Others

>  <Form> (188)
Free Base

>  <URL> (188)
http://www.selleckchem.com/products/inosine.html

>  <CAS Number> (188)
58-63-9

>  <ALogP> (188)
-2.249

>  <HBA_Count> (188)
4

>  <HBD_Count> (188)
4

>  <Num_RotatableBonds> (188)
2

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/03021816142D

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1058

>  <Formula> (189)
C22H19ClO3

>  <MolWeight> (189)
366.83746

>  <Item Name> (189)
Atovaquone (Atavaquone)

>  <Catalog Number> (189)
S3079

>  <Synonyms> (189)
N/A

>  <Target> (189)
Antifection

>  <Form> (189)
Free Base

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

>  <CAS Number> (189)
95233-18-4

>  <ALogP> (189)
5.319

>  <HBA_Count> (189)
2

>  <HBD_Count> (189)
1

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2

$$$$
U-104.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (190)
1060

>  <Formula> (190)
C13H12FN3O3S

>  <MolWeight> (190)
309.3160832

>  <Item Name> (190)
U-104

>  <Catalog Number> (190)
S2866

>  <Synonyms> (190)
N/A

>  <Target> (190)
Carbonic Anhydrase

>  <Form> (190)
Free Base

>  <URL> (190)
http://www.selleckchem.com/products/u-104.html

>  <CAS Number> (190)
178606-66-1

>  <ALogP> (190)
1.433

>  <HBA_Count> (190)
3

>  <HBD_Count> (190)
3

>  <Num_RotatableBonds> (190)
3

$$$$
GW4064.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (196)
1129

>  <Formula> (196)
C23H23N7O5

>  <MolWeight> (196)
477.47262

>  <Item Name> (196)
Pralatrexate(Folotyn)

>  <Catalog Number> (196)
S1497

>  <Synonyms> (196)
Folotyn

>  <Target> (196)
DHFR

>  <Form> (196)
Free Base

>  <URL> (196)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (196)
146464-95-1

>  <ALogP> (196)
1.94

>  <HBA_Count> (196)
7

>  <HBD_Count> (196)
3

>  <Num_RotatableBonds> (196)
10

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/03021816142D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (197)
1144

>  <Formula> (197)
C24H36O5

>  <MolWeight> (197)
404.53964

>  <Item Name> (197)
Lovastatin (Mevacor)

>  <Catalog Number> (197)
S2061

>  <Synonyms> (197)
N/A

>  <Target> (197)
HMG-CoA Reductase

>  <Form> (197)
Free Base

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

>  <CAS Number> (197)
75330-75-5

>  <ALogP> (197)
4.218

>  <HBA_Count> (197)
4

>  <HBD_Count> (197)
1

>  <Num_RotatableBonds> (197)
7

$$$$
Tiopronin.cdx
csChFnd80/03021816142D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1  4  2  0  0  0  0
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  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (198)
1145

>  <Formula> (198)
C5H9NO3S

>  <MolWeight> (198)
163.19486

>  <Item Name> (198)
Tiopronin (Thiola)

>  <Catalog Number> (198)
S2062

>  <Synonyms> (198)
N/A

>  <Target> (198)
ROS

>  <Form> (198)
Free Base

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

>  <CAS Number> (198)
1953-02-2

>  <ALogP> (198)
-0.362

>  <HBA_Count> (198)
2

>  <HBD_Count> (198)
1

>  <Num_RotatableBonds> (198)
3

$$$$
Balofloxacin.cdx
csChFnd80/03021816142D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (199)
1146

>  <Formula> (199)
C20H24FN3O4

>  <MolWeight> (199)
389.4206632

>  <Item Name> (199)
Balofloxacin

>  <Catalog Number> (199)
S2064

>  <Synonyms> (199)
N/A

>  <Target> (199)
Topoisomerase

>  <Form> (199)
Free Base

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

>  <CAS Number> (199)
127294-70-6

>  <ALogP> (199)
-0.615

>  <HBA_Count> (199)
3

>  <HBD_Count> (199)
1

>  <Num_RotatableBonds> (199)
5

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (200)
1151

>  <Formula> (200)
C18H20ClN3O3S

>  <MolWeight> (200)
393.8877

>  <Item Name> (200)
Rosiglitazone HCl

>  <Catalog Number> (200)
S2075

>  <Synonyms> (200)
N/A

>  <Target> (200)
PPAR

>  <Form> (200)
HCl

>  <URL> (200)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

>  <CAS Number> (200)
302543-62-0

>  <ALogP> (200)
3.65

>  <HBA_Count> (200)
4

>  <HBD_Count> (200)
1

>  <Num_RotatableBonds> (200)
7

$$$$
Atorvastatin calcium.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (201)
1152

>  <Formula> (201)
C66H68CaF2N4O10

>  <MolWeight> (201)
1155.3417264

>  <Item Name> (201)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (201)
S2077

>  <Synonyms> (201)
N/A

>  <Target> (201)
HMG-CoA Reductase

>  <Form> (201)
Calcium

>  <URL> (201)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (201)
134523-03-8

>  <ALogP> (201)
8.163

>  <HBA_Count> (201)
2

>  <HBD_Count> (201)
6

>  <Num_RotatableBonds> (201)
24

$$$$
Moexipril hydrochloride.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (202)
1154

>  <Formula> (202)
C27H35ClN2O7

>  <MolWeight> (202)
535.029

>  <Item Name> (202)
Moexipril HCl

>  <Catalog Number> (202)
S2079

>  <Synonyms> (202)
N/A

>  <Target> (202)
RAAS

>  <Form> (202)
Hydrochloride

>  <URL> (202)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (202)
82586-52-5

>  <ALogP> (202)
1.005

>  <HBA_Count> (202)
6

>  <HBD_Count> (202)
1

>  <Num_RotatableBonds> (202)
12

$$$$
Bexarotene.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (203)
1158

>  <Formula> (203)
C24H28O2

>  <MolWeight> (203)
348.47792

>  <Item Name> (203)
Bexarotene

>  <Catalog Number> (203)
S2098

>  <Synonyms> (203)
N/A

>  <Target> (203)
Retinoid Receptor

>  <Form> (203)
Free Base

>  <URL> (203)
http://www.selleckchem.com/products/bexarotene.html

>  <CAS Number> (203)
153559-49-0

>  <ALogP> (203)
6.405

>  <HBA_Count> (203)
1

>  <HBD_Count> (203)
0

>  <Num_RotatableBonds> (203)
3

$$$$
Temocapril hydrochloride.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (204)
1159

>  <Formula> (204)
C23H29ClN2O5S2

>  <MolWeight> (204)
513.06976

>  <Item Name> (204)
Temocapril HCl

>  <Catalog Number> (204)
S2099

>  <Synonyms> (204)
N/A

>  <Target> (204)
RAAS

>  <Form> (204)
Hydrochloride

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

>  <CAS Number> (204)
110221-44-8

>  <ALogP> (204)
0.787

>  <HBA_Count> (204)
4

>  <HBD_Count> (204)
1

>  <Num_RotatableBonds> (204)
11

$$$$
Gabexate mesylate.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (205)
1160

>  <Formula> (205)
C17H27N3O7S

>  <MolWeight> (205)
417.47718

>  <Item Name> (205)
Gabexate mesylate

>  <Catalog Number> (205)
S2101

>  <Synonyms> (205)
N/A

>  <Target> (205)
Proteasome

>  <Form> (205)
Mesylate

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

>  <CAS Number> (205)
56974-61-9

>  <ALogP> (205)
1.774

>  <HBA_Count> (205)
4

>  <HBD_Count> (205)
2

>  <Num_RotatableBonds> (205)
12

$$$$
Rasagiline mesylate.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (206)
1161

>  <Formula> (206)
C13H17NO3S

>  <MolWeight> (206)
267.34398

>  <Item Name> (206)
Rasagiline mesylate

>  <Catalog Number> (206)
S2102

>  <Synonyms> (206)
N/A

>  <Target> (206)
MAO

>  <Form> (206)
Mesylate

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

>  <CAS Number> (206)
161735-79-1

>  <ALogP> (206)
2.705

>  <HBA_Count> (206)
0

>  <HBD_Count> (206)
1

>  <Num_RotatableBonds> (206)
2

$$$$
LORELCO (probucol).cdx
csChFnd80/03021816142D

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  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (207)
1166

>  <Formula> (207)
C31H48O2S2

>  <MolWeight> (207)
516.84162

>  <Item Name> (207)
Probucol

>  <Catalog Number> (207)
S2119

>  <Synonyms> (207)
N/A

>  <Target> (207)
Others

>  <Form> (207)
Free Base

>  <URL> (207)
http://www.selleckchem.com/products/probucol.html

>  <CAS Number> (207)
23288-49-5

>  <ALogP> (207)
9.779

>  <HBA_Count> (207)
0

>  <HBD_Count> (207)
2

>  <Num_RotatableBonds> (207)
8

$$$$
Roxithromycin.cdx
csChFnd80/03021816142D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.0433   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2552    7.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6821    7.9886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   10.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    6.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    6.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2583   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702   12.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620   14.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4742    8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    5.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6269    8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    5.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494    9.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5299    7.9904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7423    8.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7423   10.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   10.7904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3174   10.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8897    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1022    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1022    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    7.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299    6.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1588    8.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4545    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    0.2948    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
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 14 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  1  0  0  0
  4 24  1  1  0  0  0
  1 25  1  1  0  0  0
 10 26  1  1  0  0  0
  2 27  1  6  0  0  0
 13 28  1  6  0  0  0
  5 29  1  6  0  0  0
 11 30  1  6  0  0  0
  6 31  1  6  0  0  0
 32 31  1  6  0  0  0
 27 33  1  0  0  0  0
  9 34  2  0  0  0  0
  7 35  1  0  0  0  0
 36 30  1  1  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 32  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 36  1  0  0  0  0
 40 47  1  6  0  0  0
 38 48  1  6  0  0  0
 43 49  1  6  0  0  0
  7 50  1  1  0  0  0
 37 51  1  1  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 45 54  1  0  0  0  0
 45 55  1  1  0  0  0
 55 56  1  0  0  0  0
 44 57  1  1  0  0  0
  1 58  1  0  0  0  0
M  END
>  <Mol_ID> (208)
1172

>  <Formula> (208)
C41H76N2O15

>  <MolWeight> (208)
837.04654

>  <Item Name> (208)
Roxithromycin (Roxl-150)

>  <Catalog Number> (208)
S2506

>  <Synonyms> (208)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (208)
Antifection

>  <Form> (208)
Free Base

>  <URL> (208)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

>  <CAS Number> (208)
80214-83-1

>  <ALogP> (208)
1.619

>  <HBA_Count> (208)
11

>  <HBD_Count> (208)
3

>  <Num_RotatableBonds> (208)
13

$$$$
Niflumic acid.cdx
csChFnd80/03021816142D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    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
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   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
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    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
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 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 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (209)
1180

>  <Formula> (209)
C13H9F3N2O2

>  <MolWeight> (209)
282.2179696

>  <Item Name> (209)
Niflumic acid

>  <Catalog Number> (209)
S3018

>  <Synonyms> (209)
N/A

>  <Target> (209)
GABA Receptor

>  <Form> (209)
Free Base

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

>  <CAS Number> (209)
4394-00-7

>  <ALogP> (209)
3.34

>  <HBA_Count> (209)
2

>  <HBD_Count> (209)
1

>  <Num_RotatableBonds> (209)
4

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/03021816142D

 35 37  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    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
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 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
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  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 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (210)
1183

>  <Formula> (210)
C25H35N3O6S

>  <MolWeight> (210)
505.6269

>  <Item Name> (210)
Amprenavir (Agenerase)

>  <Catalog Number> (210)
S1639

>  <Synonyms> (210)
Agenerase

>  <Target> (210)
HIV Protease

>  <Form> (210)
Free Base

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

>  <CAS Number> (210)
161814-49-9

>  <ALogP> (210)
2.429

>  <HBA_Count> (210)
5

>  <HBD_Count> (210)
3

>  <Num_RotatableBonds> (210)
12

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/03021816142D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (211)
1184

>  <Formula> (211)
C29H43N3O8S

>  <MolWeight> (211)
593.73202

>  <Item Name> (211)
Darunavir Ethanolate (Prezista)

>  <Catalog Number> (211)
S1620

>  <Synonyms> (211)
Prezista, TMC114

>  <Target> (211)
HIV Protease

>  <Form> (211)
Ethanolate

>  <URL> (211)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

>  <CAS Number> (211)
635728-49-3

>  <ALogP> (211)
2.622

>  <HBA_Count> (211)
6

>  <HBD_Count> (211)
4

>  <Num_RotatableBonds> (211)
12

$$$$
LY 2484595.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (212)
1189

>  <Formula> (212)
C31H36F6N6O2

>  <MolWeight> (212)
638.6469592

>  <Item Name> (212)
Evacetrapib (LY2484595)

>  <Catalog Number> (212)
S2925

>  <Synonyms> (212)
N/A

>  <Target> (212)
CETP

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

>  <CAS Number> (212)
1186486-62-3

>  <ALogP> (212)
8.617

>  <HBA_Count> (212)
4

>  <HBD_Count> (212)
0

>  <Num_RotatableBonds> (212)
9

$$$$

csChFnd80/03021816142D

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M  END
>  <Mol_ID> (213)
1199

>  <Formula> (213)
C22H23ClKN6O

>  <MolWeight> (213)
462.00892

>  <Item Name> (213)
Losartan potassium

>  <Catalog Number> (213)
S1359

>  <Synonyms> (213)
Cozaar

>  <Target> (213)
RAAS

>  <Form> (213)
Potassium salt

>  <URL> (213)
http://www.selleckchem.com/products/losartan-potassium.html

>  <CAS Number> (213)
124750-99-8

>  <ALogP> (213)
4.241

>  <HBA_Count> (213)
4

>  <HBD_Count> (213)
2

>  <Num_RotatableBonds> (213)
8

$$$$
aicar.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (214)
1205

>  <Formula> (214)
C9H14N4O5

>  <MolWeight> (214)
258.23126

>  <Item Name> (214)
AICAR (Acadesine)

>  <Catalog Number> (214)
S1802

>  <Synonyms> (214)
AICAR, AICA-riboside

>  <Target> (214)
AMPK

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/Acadesine.html

>  <CAS Number> (214)
2627-69-2

>  <ALogP> (214)
-2.913

>  <HBA_Count> (214)
3

>  <HBD_Count> (214)
5

>  <Num_RotatableBonds> (214)
3

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (215)
1207

>  <Formula> (215)
C40H53N7O5S2

>  <MolWeight> (215)
776.02272

>  <Item Name> (215)
Cobicistat (GS-9350)

>  <Catalog Number> (215)
S2900

>  <Synonyms> (215)
N/A

>  <Target> (215)
P450 (e.g. CYP17)

>  <Form> (215)
Free Base

>  <URL> (215)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

>  <CAS Number> (215)
1004316-88-4

>  <ALogP> (215)
4.765

>  <HBA_Count> (215)
7

>  <HBD_Count> (215)
3

>  <Num_RotatableBonds> (215)
20

$$$$
GW 0742.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (216)
1214

>  <Formula> (216)
C21H17F4NO3S2

>  <MolWeight> (216)
471.4881928

>  <Item Name> (216)
GW0742

>  <Catalog Number> (216)
S8020

>  <Synonyms> (216)
N/A

>  <Target> (216)
PPAR

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/gw0742.html

>  <CAS Number> (216)
317318-84-6

>  <ALogP> (216)
5.795

>  <HBA_Count> (216)
3

>  <HBD_Count> (216)
0

>  <Num_RotatableBonds> (216)
8

$$$$
PF-04981517.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (217)
1221

>  <Formula> (217)
C26H32N8

>  <MolWeight> (217)
456.58588

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S2921

>  <Synonyms> (217)
PF-04981517

>  <Target> (217)
P450

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/pf-4981517.html

>  <CAS Number> (217)
1390637-82-7

>  <ALogP> (217)
4.659

>  <HBA_Count> (217)
4

>  <HBD_Count> (217)
0

>  <Num_RotatableBonds> (217)
4

$$$$
PF-04171426.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (218)
1222

>  <Formula> (218)
C15H24N4O4

>  <MolWeight> (218)
324.37546

>  <Item Name> (218)
UK 383367

>  <Catalog Number> (218)
S2224

>  <Synonyms> (218)
UK-383367

>  <Target> (218)
Procollagen C Proteinase

>  <Form> (218)
Free Base

>  <URL> (218)
http://www.selleckchem.com/products/uk-383367.html

>  <CAS Number> (218)
348622-88-8

>  <ALogP> (218)
1.731

>  <HBA_Count> (218)
5

>  <HBD_Count> (218)
2

>  <Num_RotatableBonds> (218)
8

$$$$
Lithocholic acid.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (219)
1227

>  <Formula> (219)
C24H40O3

>  <MolWeight> (219)
376.5726

>  <Item Name> (219)
Lithocholic acid

>  <Catalog Number> (219)
S4003

>  <Synonyms> (219)
N/A

>  <Target> (219)
FXR

>  <Form> (219)
Free Base

>  <URL> (219)
http://www.selleckchem.com/products/lithocholic-acid.html

>  <CAS Number> (219)
434-13-9

>  <ALogP> (219)
5.184

>  <HBA_Count> (219)
1

>  <HBD_Count> (219)
1

>  <Num_RotatableBonds> (219)
4

$$$$
Allylthiourea.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (220)
1230

>  <Formula> (220)
C4H8N2S

>  <MolWeight> (220)
116.18472

>  <Item Name> (220)
Allylthiourea

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S4017

>  <Synonyms> (220)
N/A

>  <Target> (220)
Others

>  <Form> (220)
Free Base

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

>  <CAS Number> (220)
109-57-9

>  <ALogP> (220)
0.842

>  <HBA_Count> (220)
0

>  <HBD_Count> (220)
2

>  <Num_RotatableBonds> (220)
3

$$$$
Avanafil.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (221)
1235

>  <Formula> (221)
C23H26ClN7O3

>  <MolWeight> (221)
483.95064

>  <Item Name> (221)
Avanafil

>  <Catalog Number> (221)
S4019

>  <Synonyms> (221)
N/A

>  <Target> (221)
PDE

>  <Form> (221)
Free Base

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

>  <CAS Number> (221)
330784-47-9

>  <ALogP> (221)
2.165

>  <HBA_Count> (221)
6

>  <HBD_Count> (221)
3

>  <Num_RotatableBonds> (221)
9

$$$$
BENEMID (probenecid).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (222)
1237

>  <Formula> (222)
C13H19NO4S

>  <MolWeight> (222)
285.35926

>  <Item Name> (222)
Probenecid (Benemid)

>  <Catalog Number> (222)
S4022

>  <Synonyms> (222)
Probalan

>  <Target> (222)
TRPV

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/probenecid-benemid.html

>  <CAS Number> (222)
57-66-9

>  <ALogP> (222)
2.321

>  <HBA_Count> (222)
3

>  <HBD_Count> (222)
0

>  <Num_RotatableBonds> (222)
7

$$$$
Sodium picosulfate.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (223)
1239

>  <Formula> (223)
C18H13NNa2O8S2

>  <MolWeight> (223)
481.40726

>  <Item Name> (223)
Sodium Picosulfate

>  <Catalog Number> (223)
S4020

>  <Synonyms> (223)
Sodium Picosulphate

>  <Target> (223)
Others

>  <Form> (223)
Sodium Salt

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

>  <CAS Number> (223)
10040-45-6

>  <ALogP> (223)
-1.604

>  <HBA_Count> (223)
3

>  <HBD_Count> (223)
0

>  <Num_RotatableBonds> (223)
7

$$$$
Tolcapone.cdx
csChFnd80/03021816142D

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 10 15  2  0  0  0  0
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M  END
>  <Mol_ID> (224)
1240

>  <Formula> (224)
C14H11NO5

>  <MolWeight> (224)
273.24084

>  <Item Name> (224)
Tolcapone

>  <Catalog Number> (224)
S4021

>  <Synonyms> (224)
N/A

>  <Target> (224)
Transferase

>  <Form> (224)
Free Base

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

>  <CAS Number> (224)
134308-13-7

>  <ALogP> (224)
3.13

>  <HBA_Count> (224)
1

>  <HBD_Count> (224)
2

>  <Num_RotatableBonds> (224)
3

$$$$
methazolamide.cdx
csChFnd80/03021816142D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (225)
1242

>  <Formula> (225)
C5H8N4O3S2

>  <MolWeight> (225)
236.27202

>  <Item Name> (225)
Methazolamide

>  <Catalog Number> (225)
S4039

>  <Synonyms> (225)
N/A

>  <Target> (225)
Carbonic Anhydrase

>  <Form> (225)
Free Base

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

>  <CAS Number> (225)
554-57-4

>  <ALogP> (225)
0.03

>  <HBA_Count> (225)
5

>  <HBD_Count> (225)
1

>  <Num_RotatableBonds> (225)
1

$$$$
JZL184.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (226)
1246

>  <Formula> (226)
C27H24N2O9

>  <MolWeight> (226)
520.48746

>  <Item Name> (226)
JZL184

>  <Catalog Number> (226)
S4904

>  <Synonyms> (226)
N/A

>  <Target> (226)
Lipase

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/jzl184.html

>  <CAS Number> (226)
1101854-58-3

>  <ALogP> (226)
4.292

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6

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0

>  <Num_RotatableBonds> (226)
6

$$$$
Apremilast (CC-10004).cdx
csChFnd80/03021816142D

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1253

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C22H24N2O7S

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460.50016

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Apremilast (CC-10004)
Apremilast (CC-10004)

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S8034

>  <Synonyms> (227)
N/A

>  <Target> (227)
PDE

>  <Form> (227)
Free Base

>  <URL> (227)
http://www.selleckchem.com/products/apremilast-cc-10004.html

>  <CAS Number> (227)
608141-41-9

>  <ALogP> (227)
1.509

>  <HBA_Count> (227)
7

>  <HBD_Count> (227)
1

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8

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (228)
1254

>  <Formula> (228)
C25H32N4O7S

>  <MolWeight> (228)
532.60918

>  <Item Name> (228)
Oprozomib (ONX 0912)

>  <Catalog Number> (228)
S7049

>  <Synonyms> (228)
N/A

>  <Target> (228)
Proteasome

>  <Form> (228)
Free Base

>  <URL> (228)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

>  <CAS Number> (228)
935888-69-0

>  <ALogP> (228)
-0.202

>  <HBA_Count> (228)
8

>  <HBD_Count> (228)
3

>  <Num_RotatableBonds> (228)
14

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (229)
1261

>  <Formula> (229)
C23H27ClO7

>  <MolWeight> (229)
450.90928

>  <Item Name> (229)
Empagliflozin (BI10773)

>  <Catalog Number> (229)
S8022

>  <Synonyms> (229)
N/A

>  <Target> (229)
SGLT

>  <Form> (229)
Free Base

>  <URL> (229)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

>  <CAS Number> (229)
864070-44-0

>  <ALogP> (229)
1.839

>  <HBA_Count> (229)
3

>  <HBD_Count> (229)
4

>  <Num_RotatableBonds> (229)
6

$$$$
Vitamin D2.cdx
csChFnd80/03021816142D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (230)
1270

>  <Formula> (230)
C28H44O

>  <MolWeight> (230)
396.64836

>  <Item Name> (230)
Vitamin D2 (Ergocalciferol)

>  <Catalog Number> (230)
S4035

>  <Synonyms> (230)
N/A

>  <Target> (230)
DNA/RNA Synthesis

>  <Form> (230)
Free Base

>  <URL> (230)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

>  <CAS Number> (230)
50-14-6

>  <ALogP> (230)
7.563

>  <HBA_Count> (230)
0

>  <HBD_Count> (230)
1

>  <Num_RotatableBonds> (230)
5

$$$$
WY 14643.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (231)
1278

>  <Formula> (231)
C14H14ClN3O2S

>  <MolWeight> (231)
323.79786

>  <Item Name> (231)
WY 14643 (Pirinixic Acid)

>  <Catalog Number> (231)
S8029

>  <Synonyms> (231)
N/A

>  <Target> (231)
PPAR

>  <Form> (231)
Free Base

>  <URL> (231)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

>  <CAS Number> (231)
50892-23-4

>  <ALogP> (231)
4.53

>  <HBA_Count> (231)
3

>  <HBD_Count> (231)
1

>  <Num_RotatableBonds> (231)
5

$$$$
Bisacodyl.cdx
csChFnd80/03021816142D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (232)
1282

>  <Formula> (232)
C22H19NO4

>  <MolWeight> (232)
361.39056

>  <Item Name> (232)
Bisacodyl

>  <Catalog Number> (232)
S4047

>  <Synonyms> (232)
N/A

>  <Target> (232)
Others

>  <Form> (232)
Free Base

>  <URL> (232)
http://www.selleckchem.com/products/bisacodyl.html

>  <CAS Number> (232)
30652-11-0

>  <ALogP> (232)
3.691

>  <HBA_Count> (232)
5

>  <HBD_Count> (232)
0

>  <Num_RotatableBonds> (232)
7

$$$$
Carbimazole.cdx
csChFnd80/03021816142D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (233)
1283

>  <Formula> (233)
C7H10N2O2S

>  <MolWeight> (233)
186.2315

>  <Item Name> (233)
Carbimazole

>  <Catalog Number> (233)
S4048

>  <Synonyms> (233)
N/A

>  <Target> (233)
Others

>  <Form> (233)
Free Base

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

>  <CAS Number> (233)
22232-54-8

>  <ALogP> (233)
1.202

>  <HBA_Count> (233)
2

>  <HBD_Count> (233)
0

>  <Num_RotatableBonds> (233)
2

$$$$
Sodium nitrite.cdx
csChFnd80/03021816142D

  4  2  0  0  0  0  0  0  0  0999 V2000
    2.2103    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5979    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (234)
1291

>  <Formula> (234)
NNaO2

>  <MolWeight> (234)
68.99527

>  <Item Name> (234)
Sodium Nitrite

>  <Catalog Number> (234)
S4074

>  <Synonyms> (234)
N/A

>  <Target> (234)
Others

>  <Form> (234)
Sodium Salt

>  <URL> (234)
http://www.selleckchem.com/products/sodium-nitrite.html

>  <CAS Number> (234)
7632-00-0

>  <ALogP> (234)
2.104

>  <HBA_Count> (234)
1

>  <HBD_Count> (234)
0

>  <Num_RotatableBonds> (234)
0

$$$$
GSK3787.cdx
csChFnd80/03021816142D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4618    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (235)
1318

>  <Formula> (235)
C15H12ClF3N2O3S

>  <MolWeight> (235)
392.7805896

>  <Item Name> (235)
GSK3787

>  <Catalog Number> (235)
S8025

>  <Synonyms> (235)
N/A

>  <Target> (235)
PPAR

>  <Form> (235)
Free Base

>  <URL> (235)
https://www.selleckchem.com/products/gsk3787.html

>  <CAS Number> (235)
188591-46-0

>  <ALogP> (235)
3.207

>  <HBA_Count> (235)
4

>  <HBD_Count> (235)
1

>  <Num_RotatableBonds> (235)
6

$$$$
XL888.cdx
csChFnd80/03021816142D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (236)
1332

>  <Formula> (236)
C29H37N5O3

>  <MolWeight> (236)
503.63578

>  <Item Name> (236)
XL888

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S7122

>  <Synonyms> (236)
N/A

>  <Target> (236)
HSP (e.g. HSP90)

>  <Form> (236)
Free Base

>  <URL> (236)
https://www.selleckchem.com/products/xl888.html

>  <CAS Number> (236)
1149705-71-4

>  <ALogP> (236)
3.772

>  <HBA_Count> (236)
4

>  <HBD_Count> (236)
3

>  <Num_RotatableBonds> (236)
9

$$$$
Amprolium HCl.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (237)
1337

>  <Formula> (237)
C14H20Cl2N4

>  <MolWeight> (237)
315.2414

>  <Item Name> (237)
Amprolium HCl

>  <Catalog Number> (237)
S4144

>  <Synonyms> (237)
N/A

>  <Target> (237)
Vitamin

>  <Form> (237)
Hydrochloride

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

>  <CAS Number> (237)
137-88-2

>  <ALogP> (237)
-0.036

>  <HBA_Count> (237)
2

>  <HBD_Count> (237)
1

>  <Num_RotatableBonds> (237)
4

$$$$
ONX-0914 (PR-957).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (238)
1344

>  <Formula> (238)
C31H40N4O7

>  <MolWeight> (238)
580.6719

>  <Item Name> (238)
ONX-0914 (PR-957)

>  <Catalog Number> (238)
S7172

>  <Synonyms> (238)
N/A

>  <Target> (238)
Proteasome

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/onx-0914-pr-957.html

>  <CAS Number> (238)
960374-59-8

>  <ALogP> (238)
1.319

>  <HBA_Count> (238)
7

>  <HBD_Count> (238)
3

>  <Num_RotatableBonds> (238)
14

$$$$
Chlorpropamide.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (239)
1355

>  <Formula> (239)
C10H13ClN2O3S

>  <MolWeight> (239)
276.73982

>  <Item Name> (239)
Chlorpropamide

>  <Catalog Number> (239)
S4166

>  <Synonyms> (239)
N/A

>  <Target> (239)
Others

>  <Form> (239)
Free Base

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

>  <CAS Number> (239)
94-20-2

>  <ALogP> (239)
2.058

>  <HBA_Count> (239)
3

>  <HBD_Count> (239)
2

>  <Num_RotatableBonds> (239)
4

$$$$
Chlorzoxazone.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (240)
1357

>  <Formula> (240)
C7H4ClNO2

>  <MolWeight> (240)
169.56516

>  <Item Name> (240)
Chlorzoxazone

>  <Catalog Number> (240)
S4155

>  <Synonyms> (240)
N/A

>  <Target> (240)
P450 (e.g. CYP17)

>  <Form> (240)
Free Base

>  <URL> (240)
http://www.selleckchem.com/products/chlorzoxazone.html

>  <CAS Number> (240)
95-25-0

>  <ALogP> (240)
2.004

>  <HBA_Count> (240)
2

>  <HBD_Count> (240)
1

>  <Num_RotatableBonds> (240)
0

$$$$
Clofazimine.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (241)
1360

>  <Formula> (241)
C27H22Cl2N4

>  <MolWeight> (241)
473.39638

>  <Item Name> (241)
Clofazimine

>  <Catalog Number> (241)
S4107

>  <Synonyms> (241)
N/A

>  <Target> (241)
Phospholipase (e.g. PLA)

>  <Form> (241)
Free Base

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

>  <CAS Number> (241)
2030-63-9

>  <ALogP> (241)
7.137

>  <HBA_Count> (241)
2

>  <HBD_Count> (241)
1

>  <Num_RotatableBonds> (241)
4

$$$$
Dexlansoprazole.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (242)
1366

>  <Formula> (242)
C16H14F3N3O2S

>  <MolWeight> (242)
369.3614696

>  <Item Name> (242)
Dexlansoprazole

>  <Catalog Number> (242)
S4099

>  <Synonyms> (242)
N/A

>  <Target> (242)
Proton Pump

>  <Form> (242)
Free Base

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

>  <CAS Number> (242)
138530-94-6

>  <ALogP> (242)
3.442

>  <HBA_Count> (242)
4

>  <HBD_Count> (242)
1

>  <Num_RotatableBonds> (242)
6

$$$$
Doxofylline.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (243)
1367

>  <Formula> (243)
C11H14N4O4

>  <MolWeight> (243)
266.25326

>  <Item Name> (243)
Doxofylline

>  <Catalog Number> (243)
S4164

>  <Synonyms> (243)
N/A

>  <Target> (243)
PDE

>  <Form> (243)
Free Base

>  <URL> (243)
http://www.selleckchem.com/products/doxofylline.html

>  <CAS Number> (243)
69975-86-6

>  <ALogP> (243)
-0.344

>  <HBA_Count> (243)
5

>  <HBD_Count> (243)
0

>  <Num_RotatableBonds> (243)
2

$$$$
isovaleramide.cdx
csChFnd80/03021816142D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (244)
1370

>  <Formula> (244)
C5H11NO

>  <MolWeight> (244)
101.14694

>  <Item Name> (244)
Isovaleramide

>  <Catalog Number> (244)
S4116

>  <Synonyms> (244)
N/A

>  <Target> (244)
Dehydrogenase

>  <Form> (244)
Free Base

>  <URL> (244)
http://www.selleckchem.com/products/isovaleramide.html

>  <CAS Number> (244)
541-46-8

>  <ALogP> (244)
0.542

>  <HBA_Count> (244)
1

>  <HBD_Count> (244)
1

>  <Num_RotatableBonds> (244)
2

$$$$
AGI5198.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (245)
1386

>  <Formula> (245)
C27H31FN4O2

>  <MolWeight> (245)
462.5590432

>  <Item Name> (245)
AGI-5198

>  <Catalog Number> (245)
S7185

>  <Synonyms> (245)
IDH-C35

>  <Target> (245)
Dehydrogenase

>  <Form> (245)
Free Base

>  <URL> (245)
http://www.selleckchem.com/products/agi-5198.html

>  <CAS Number> (245)
1355326-35-0

>  <ALogP> (245)
4.354

>  <HBA_Count> (245)
3

>  <HBD_Count> (245)
1

>  <Num_RotatableBonds> (245)
7

$$$$
NLG-919.cdx
csChFnd80/03021816142D

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    7.5607    4.2232    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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  5  6  2  0  0  0  0
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 10 11  1  0  0  0  0
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 12  8  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (246)
1408

>  <Formula> (246)
C18H22N2O

>  <MolWeight> (246)
282.38008

>  <Item Name> (246)
NLG919

>  <Catalog Number> (246)
S7111

>  <Synonyms> (246)
N/A

>  <Target> (246)
IDO

>  <Form> (246)
Free Base

>  <URL> (246)
http://www.selleckchem.com/products/nlg919.html

>  <CAS Number> (246)
1402836-58-1

>  <ALogP> (246)
3.255

>  <HBA_Count> (246)
1

>  <HBD_Count> (246)
1

>  <Num_RotatableBonds> (246)
3

$$$$
teriflunomide.cdx
csChFnd80/03021816142D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  7 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (247)
1413

>  <Formula> (247)
C12H9F3N2O2

>  <MolWeight> (247)
270.2072696

>  <Item Name> (247)
Teriflunomide

>  <Catalog Number> (247)
S4169

>  <Synonyms> (247)
N/A

>  <Target> (247)
Dehydrogenase,Immunology & Inflammation 

>  <Form> (247)
Free Base

>  <URL> (247)
http://www.selleckchem.com/products/teriflunomide.html

>  <CAS Number> (247)
108605-62-5

>  <ALogP> (247)
2.091

>  <HBA_Count> (247)
1

>  <HBD_Count> (247)
2

>  <Num_RotatableBonds> (247)
3

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/03021816142D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.2709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3831    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (248)
1424

>  <Formula> (248)
C15H21ClN2O2

>  <MolWeight> (248)
296.79244

>  <Item Name> (248)
Fenspiride HCl
Fenspiride HCl

>  <Catalog Number> (248)
S4090

>  <Synonyms> (248)
N/A

>  <Target> (248)
Phospholipase (e.g. PLA)

>  <Form> (248)
Hydrochloride

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

>  <CAS Number> (248)
5053-08-7, 5053-06-5(free base)

>  <ALogP> (248)
2.089

>  <HBA_Count> (248)
2

>  <HBD_Count> (248)
1

>  <Num_RotatableBonds> (248)
3

$$$$
halobetasol propionate .cdx
csChFnd80/03021816142D

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 10  5  1  0  0  0  0
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 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (249)
1428

>  <Formula> (249)
C25H31ClF2O5

>  <MolWeight> (249)
484.9604464

>  <Item Name> (249)
Halobetasol Propionate

>  <Catalog Number> (249)
S4089

>  <Synonyms> (249)
N/A

>  <Target> (249)
Phospholipase (e.g. PLA)

>  <Form> (249)
Free Base

>  <URL> (249)
http://www.selleckchem.com/products/halobetasol-propionate.html

>  <CAS Number> (249)
66852-54-8

>  <ALogP> (249)
3.797

>  <HBA_Count> (249)
4

>  <HBD_Count> (249)
1

>  <Num_RotatableBonds> (249)
5

$$$$
E-64.cdx
csChFnd80/03021816142D

 25 25  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  1  0  0  0
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M  END
>  <Mol_ID> (250)
1434

>  <Formula> (250)
C15H27N5O5

>  <MolWeight> (250)
357.40538

>  <Item Name> (250)
E-64

>  <Catalog Number> (250)
S7379

>  <Synonyms> (250)
N/A

>  <Target> (250)
Cysteine Protease

>  <Form> (250)
Free Base

>  <URL> (250)
http://www.selleckchem.com/products/e-64.html

>  <CAS Number> (250)
66701-25-5

>  <ALogP> (250)
-0.864

>  <HBA_Count> (250)
4

>  <HBD_Count> (250)
4

>  <Num_RotatableBonds> (250)
12

$$$$
Voglibose.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (251)
1438

>  <Formula> (251)
C10H21NO7

>  <MolWeight> (251)
267.27624

>  <Item Name> (251)
Voglibose

>  <Catalog Number> (251)
S4101

>  <Synonyms> (251)
N/A

>  <Target> (251)
Others

>  <Form> (251)
Free Base

>  <URL> (251)
http://www.selleckchem.com/products/voglibose.html

>  <CAS Number> (251)
83480-29-9

>  <ALogP> (251)
-4.083

>  <HBA_Count> (251)
0

>  <HBD_Count> (251)
7

>  <Num_RotatableBonds> (251)
5

$$$$
Benzbromarone .cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (252)
1441

>  <Formula> (252)
C17H12Br2O3

>  <MolWeight> (252)
424.08338

>  <Item Name> (252)
Benzbromarone

>  <Catalog Number> (252)
S4221

>  <Synonyms> (252)
N/A

>  <Target> (252)
P450 (e.g. CYP17)

>  <Form> (252)
Free Base

>  <URL> (252)
http://www.selleckchem.com/products/benzbromarone.html

>  <CAS Number> (252)
3562-84-3

>  <ALogP> (252)
5.604

>  <HBA_Count> (252)
2

>  <HBD_Count> (252)
1

>  <Num_RotatableBonds> (252)
3

$$$$
Bezafibrate .cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (253)
1445

>  <Formula> (253)
C19H20ClNO4

>  <MolWeight> (253)
361.8194

>  <Item Name> (253)
Bezafibrate

>  <Catalog Number> (253)
S4159

>  <Synonyms> (253)
N/A

>  <Target> (253)
PPAR

>  <Form> (253)
Free Base

>  <URL> (253)
http://www.selleckchem.com/products/bezafibrate.html

>  <CAS Number> (253)
41859-67-0

>  <ALogP> (253)
3.868

>  <HBA_Count> (253)
3

>  <HBD_Count> (253)
1

>  <Num_RotatableBonds> (253)
7

$$$$
Clofibric acid.cdx
csChFnd80/03021816142D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (254)
1448

>  <Formula> (254)
C10H11ClO3

>  <MolWeight> (254)
214.64554

>  <Item Name> (254)
Clofibric acid

>  <Catalog Number> (254)
S4207

>  <Synonyms> (254)
N/A

>  <Target> (254)
PPAR

>  <Form> (254)
Free Base

>  <URL> (254)
http://www.selleckchem.com/products/clofibric-acid.html

>  <CAS Number> (254)
882-09-7

>  <ALogP> (254)
2.755

>  <HBA_Count> (254)
2

>  <HBD_Count> (254)
0

>  <Num_RotatableBonds> (254)
3

$$$$
Cysteamine HCl.cdx
csChFnd80/03021816142D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (255)
1449

>  <Formula> (255)
C2H8ClNS

>  <MolWeight> (255)
113.60962

>  <Item Name> (255)
Cysteamine HCl

>  <Catalog Number> (255)
S4206

>  <Synonyms> (255)
N/A

>  <Target> (255)
Others

>  <Form> (255)
Hydrochloride

>  <URL> (255)
http://www.selleckchem.com/products/cysteamine-hcl.html

>  <CAS Number> (255)
156-57-0

>  <ALogP> (255)
0.166

>  <HBA_Count> (255)
0

>  <HBD_Count> (255)
1

>  <Num_RotatableBonds> (255)
1

$$$$
mevastatin.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (256)
1456

>  <Formula> (256)
C23H34O5

>  <MolWeight> (256)
390.51306

>  <Item Name> (256)
Mevastatin

>  <Catalog Number> (256)
S4223

>  <Synonyms> (256)
N/A

>  <Target> (256)
HMG-CoA Reductase

>  <Form> (256)
Free Base

>  <URL> (256)
http://www.selleckchem.com/products/mevastatin.html

>  <CAS Number> (256)
73573-88-3

>  <ALogP> (256)
3.966

>  <HBA_Count> (256)
4

>  <HBD_Count> (256)
1

>  <Num_RotatableBonds> (256)
7

$$$$
S4246.cdx
csChFnd80/03021816142D

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    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (257)
1474

>  <Formula> (257)
C9H12ClNR

>  <MolWeight> (257)
169.65128

>  <Item Name> (257)
Tranylcypromine (2-PCPA) HCl

>  <Catalog Number> (257)
S4246

>  <Synonyms> (257)
N/A

>  <Target> (257)
MAO

>  <Form> (257)
Hydrochloride

>  <URL> (257)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

>  <CAS Number> (257)
4548-34-9

>  <ALogP> (257)
2.309

>  <HBA_Count> (257)
0

>  <HBD_Count> (257)
1

>  <Num_RotatableBonds> (257)
1

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/03021816142D

 30 30  0  0  0  0  0  0  0  0999 V2000
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    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4757    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1521    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4757    8.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878    9.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878   10.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000    8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   11.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 11 17  2  0  0  0  0
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 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (258)
1491

>  <Formula> (258)
C23H32Cl3N3O

>  <MolWeight> (258)
472.87868

>  <Item Name> (258)
Quinacrine 2HCl

>  <Catalog Number> (258)
S4255

>  <Synonyms> (258)
N/A

>  <Target> (258)
Phospholipase (e.g. PLA)

>  <Form> (258)
Dihydrochloride

>  <URL> (258)
http://www.selleckchem.com/products/quinacrine-2hcl.html

>  <CAS Number> (258)
69-05-6

>  <ALogP> (258)
6.43

>  <HBA_Count> (258)
2

>  <HBD_Count> (258)
1

>  <Num_RotatableBonds> (258)
9

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/03021816142D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  8 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (259)
1506

>  <Formula> (259)
C15H14O3

>  <MolWeight> (259)
242.26986

>  <Item Name> (259)
Beta-Lapachone

>  <Catalog Number> (259)
S7261

>  <Synonyms> (259)
¦Â-Lapachone, ARQ-501

>  <Target> (259)
Topoisomerase

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/beta-lapachone.html

>  <CAS Number> (259)
4707-32-8

>  <ALogP> (259)
2.509

>  <HBA_Count> (259)
3

>  <HBD_Count> (259)
0

>  <Num_RotatableBonds> (259)
0

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/03021816142D

 16 17  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
    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
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 N   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
    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
    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
  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
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (260)
1509

>  <Formula> (260)
C12H11N3O

>  <MolWeight> (260)
213.23524

>  <Item Name> (260)
PluriSIn #1 (NSC 14613)

>  <Catalog Number> (260)
S8076

>  <Synonyms> (260)
N/A

>  <Target> (260)
Dehydrogenase

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

>  <CAS Number> (260)
91396-88-2

>  <ALogP> (260)
1.486

>  <HBA_Count> (260)
2

>  <HBD_Count> (260)
2

>  <Num_RotatableBonds> (260)
3

$$$$
benzthiazide.cdx
csChFnd80/03021816142D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9103    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    4.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    1.2110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    1.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6653    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (261)
1528

>  <Formula> (261)
C15H14ClN3O4S3

>  <MolWeight> (261)
431.93736

>  <Item Name> (261)
benzthiazide

>  <Catalog Number> (261)
S4308

>  <Synonyms> (261)
Benzothiazide

>  <Target> (261)
Others

>  <Form> (261)
Free Base

>  <URL> (261)
http://www.selleckchem.com/products/benzthiazide.html

>  <CAS Number> (261)
91-33-8

>  <ALogP> (261)
1.966

>  <HBA_Count> (261)
5

>  <HBD_Count> (261)
2

>  <Num_RotatableBonds> (261)
5

$$$$
proadifen hydrochloride .cdx
csChFnd80/03021816142D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.6871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.4292    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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M  END
>  <Mol_ID> (262)
1564

>  <Formula> (262)
C23H32ClNO2

>  <MolWeight> (262)
389.95868

>  <Item Name> (262)
proadifen hydrochloride

>  <Catalog Number> (262)
S4381

>  <Synonyms> (262)
SKF 525-A HCl

>  <Target> (262)
Others

>  <Form> (262)
hydrochloride

>  <URL> (262)
http://www.selleckchem.com/products/proadifen-hcl.html

>  <CAS Number> (262)
62-68-0

>  <ALogP> (262)
5.762

>  <HBA_Count> (262)
2

>  <HBD_Count> (262)
0

>  <Num_RotatableBonds> (262)
11

$$$$
Tamibarotene.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (263)
1595

>  <Formula> (263)
C22H25NO3

>  <MolWeight> (263)
351.4388

>  <Item Name> (263)
Tamibarotene

>  <Catalog Number> (263)
S4260

>  <Synonyms> (263)
N/A

>  <Target> (263)
Retinoid Receptor

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/tamibarotene.html

>  <CAS Number> (263)
94497-51-5

>  <ALogP> (263)
4.673

>  <HBA_Count> (263)
2

>  <HBD_Count> (263)
1

>  <Num_RotatableBonds> (263)
3

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (264)
1599

>  <Formula> (264)
C36H53N7O6

>  <MolWeight> (264)
679.84932

>  <Item Name> (264)
Telaprevir (VX-950)

>  <Catalog Number> (264)
S1538

>  <Synonyms> (264)
LY-570310, MP-424

>  <Target> (264)
HCV Protease

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

>  <CAS Number> (264)
402957-28-2

>  <ALogP> (264)
2.685

>  <HBA_Count> (264)
8

>  <HBD_Count> (264)
4

>  <Num_RotatableBonds> (264)
14

$$$$
TTNPB.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (265)
1604

>  <Formula> (265)
C24H28O2

>  <MolWeight> (265)
348.47792

>  <Item Name> (265)
TTNPB

>  <Catalog Number> (265)
S4627

>  <Synonyms> (265)
Ro 13-7410

>  <Target> (265)
Retinoid Receptor

>  <Form> (265)
Free Base

>  <URL> (265)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

>  <CAS Number> (265)
71441-28-6

>  <ALogP> (265)
6.321

>  <HBA_Count> (265)
1

>  <HBD_Count> (265)
0

>  <Num_RotatableBonds> (265)
3

$$$$
STF-118804.cdx
csChFnd80/03021816142D

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NAMPT

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Lipase

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Free Base

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1469924-27-3

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Dehydrogenase

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1432660-47-3

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csChFnd80/03021816142D

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Telotristat Etiprate

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Hydroxylase

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 Hippuric acid

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11137608-69-5

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HSP

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940289-57-6

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Transferase

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Serine Protease

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http://www.selleckchem.com/products/avelestat-azd9668.html

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848141-11-7

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2.163

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Darapladib (SB-480848)

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N/A

>  <Target> (279)
Phospholipase (e.g. PLA)

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/darapladib-sb-480848.html

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356057-34-6

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3

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0

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14

$$$$
PF-04620110.cdx
csChFnd80/03021816142D

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Transferase

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>  <CAS Number> (280)
1109276-89-2

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$$$$
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   15.4220    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (281)
1728

>  <Formula> (281)
C22H26N4O3

>  <MolWeight> (281)
394.46684

>  <Item Name> (281)
PI-1840

>  <Catalog Number> (281)
S7462

>  <Synonyms> (281)
N/A

>  <Target> (281)
Proteasome

>  <Form> (281)
Free Base

>  <URL> (281)
http://www.selleckchem.com/products/pi-1840.html

>  <CAS Number> (281)
1401223-22-0

>  <ALogP> (281)
3.22

>  <HBA_Count> (281)
6

>  <HBD_Count> (281)
0

>  <Num_RotatableBonds> (281)
9

$$$$
AEBSF hydrochloride .cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (282)
1730

>  <Formula> (282)
C8H11ClFNO2S

>  <MolWeight> (282)
239.6948432

>  <Item Name> (282)
AEBSF HCl

>  <Catalog Number> (282)
S7378

>  <Synonyms> (282)
N/A

>  <Target> (282)
Serine Protease

>  <Form> (282)
Hydrochloride

>  <URL> (282)
http://www.selleckchem.com/products/aebsf-hcl.html

>  <CAS Number> (282)
30827-99-7

>  <ALogP> (282)
1.261

>  <HBA_Count> (282)
2

>  <HBD_Count> (282)
1

>  <Num_RotatableBonds> (282)
3

$$$$
FH535.cdx
csChFnd80/03021816142D

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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (283)
1736

>  <Formula> (283)
C13H10Cl2N2O4S

>  <MolWeight> (283)
361.2005

>  <Item Name> (283)
FH535

>  <Catalog Number> (283)
S7484

>  <Synonyms> (283)
N/A

>  <Target> (283)
Wnt/beta-catenin

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/fh535.html

>  <CAS Number> (283)
108409-83-2

>  <ALogP> (283)
4.027

>  <HBA_Count> (283)
2

>  <HBD_Count> (283)
1

>  <Num_RotatableBonds> (283)
4

$$$$
Meclofenoxate HCl.cdx
csChFnd80/03021816142D

 18 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (284)
1743

>  <Formula> (284)
C12H17Cl2NO3

>  <MolWeight> (284)
294.17428

>  <Item Name> (284)
Meclofenoxate (Centrophenoxine) HCl

>  <Catalog Number> (284)
S4280

>  <Synonyms> (284)
N/A

>  <Target> (284)
Transferase

>  <Form> (284)
Hydrochloride

>  <URL> (284)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

>  <CAS Number> (284)
3685-84-5

>  <ALogP> (284)
2.705

>  <HBA_Count> (284)
3

>  <HBD_Count> (284)
0

>  <Num_RotatableBonds> (284)
7

$$$$
Nelfinavir mesylate .cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (285)
1748

>  <Formula> (285)
C33H49N3O7S2

>  <MolWeight> (285)
663.88806

>  <Item Name> (285)
Nelfinavir Mesylate

>  <Catalog Number> (285)
S4282

>  <Synonyms> (285)
N/A

>  <Target> (285)
HIV Protease

>  <Form> (285)
Mesylate

>  <URL> (285)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (285)
159989-65-8

>  <ALogP> (285)
4.871

>  <HBA_Count> (285)
2

>  <HBD_Count> (285)
4

>  <Num_RotatableBonds> (285)
10

$$$$
SB-3CT.cdx
csChFnd80/03021816142D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (286)
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C15H14O3S2

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SB-3CT

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MMP

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Free Base

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http://www.selleckchem.com/products/sb-3ct.html

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292605-14-2

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3.377

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3

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0

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5

$$$$
PD 151746 .cdx
csChFnd80/03021816142D

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>  <Mol_ID> (287)
1763

>  <Formula> (287)
C11H8FNO2S

>  <MolWeight> (287)
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PD 151746

>  <Catalog Number> (287)
S7424

>  <Synonyms> (287)
N/A

>  <Target> (287)
Cysteine Protease

>  <Form> (287)
Free Base

>  <URL> (287)
http://www.selleckchem.com/products/pd-151746.html

>  <CAS Number> (287)
179461-52-0

>  <ALogP> (287)
2.49

>  <HBA_Count> (287)
1

>  <HBD_Count> (287)
1

>  <Num_RotatableBonds> (287)
2

$$$$
Dicoumarol.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (288)
1770

>  <Formula> (288)
C19H12O6

>  <MolWeight> (288)
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>  <Item Name> (288)
Dicoumarol

>  <Catalog Number> (288)
S4299

>  <Synonyms> (288)
Dicumarol

>  <Target> (288)
Others

>  <Form> (288)
Free Base

>  <URL> (288)
http://www.selleckchem.com/products/dicoumarol.html

>  <CAS Number> (288)
66-76-2

>  <ALogP> (288)
2.789

>  <HBA_Count> (288)
4

>  <HBD_Count> (288)
2

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2

$$$$
deltarasin.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (289)
1775

>  <Formula> (289)
C40H37N5O

>  <MolWeight> (289)
603.75468

>  <Item Name> (289)
Deltarasin

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S7224

>  <Synonyms> (289)
N/A

>  <Target> (289)
PDE

>  <Form> (289)
Free Base

>  <URL> (289)
http://www.selleckchem.com/products/deltarasin.html

>  <CAS Number> (289)
1440898-61-2

>  <ALogP> (289)
8.52

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3

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1

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9

$$$$
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csChFnd80/03021816142D

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   10.9119    2.8000    0.0000 N   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
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M  END
>  <Mol_ID> (290)
1779

>  <Formula> (290)
C20H18FN5O2

>  <MolWeight> (290)
379.3876232

>  <Item Name> (290)
HSP990 (NVP-HSP990)

>  <Catalog Number> (290)
S7097

>  <Synonyms> (290)
N/A

>  <Target> (290)
HSP (e.g. HSP90)

>  <Form> (290)
Free Base

>  <URL> (290)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (290)
934343-74-5

>  <ALogP> (290)
2.669

>  <HBA_Count> (290)
5

>  <HBD_Count> (290)
2

>  <Num_RotatableBonds> (290)
3

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/03021816142D

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   10.9204    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (291)
1781

>  <Formula> (291)
C64H110N6O16

>  <MolWeight> (291)
1219.5888

>  <Item Name> (291)
Aliskiren Hemifumarate

>  <Catalog Number> (291)
S2199

>  <Synonyms> (291)
N/A

>  <Target> (291)
RAAS

>  <Form> (291)
fumarate salt

>  <URL> (291)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

>  <CAS Number> (291)
173334-58-2

>  <ALogP> (291)
1.735

>  <HBA_Count> (291)
12

>  <HBD_Count> (291)
8

>  <Num_RotatableBonds> (291)
40

$$$$
Rosuvastatin calcium.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (292)
1790

>  <Formula> (292)
C44H54CaF2N6O12S2

>  <MolWeight> (292)
1001.1373664

>  <Item Name> (292)
Rosuvastatin Calcium

>  <Catalog Number> (292)
S2169

>  <Synonyms> (292)
ZD4522

>  <Target> (292)
HMG-CoA Reductase

>  <Form> (292)
Calcium salt

>  <URL> (292)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

>  <CAS Number> (292)
147098-20-2

>  <ALogP> (292)
1.906

>  <HBA_Count> (292)
8

>  <HBD_Count> (292)
4

>  <Num_RotatableBonds> (292)
20

$$$$
INCB024360.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (293)
1797

>  <Formula> (293)
C9H7ClFN5O2

>  <MolWeight> (293)
271.6355832

>  <Item Name> (293)
INCB024360 analogue

>  <Catalog Number> (293)
S7587

>  <Synonyms> (293)
N/A

>  <Target> (293)
IDO

>  <Form> (293)
Free Base

>  <URL> (293)
http://www.selleckchem.com/products/incb024360.html

>  <CAS Number> (293)
914471-09-3

>  <ALogP> (293)
1.577

>  <HBA_Count> (293)
4

>  <HBD_Count> (293)
2

>  <Num_RotatableBonds> (293)
3

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (294)
1827

>  <Formula> (294)
C14H16ClF2N3S

>  <MolWeight> (294)
331.8117464

>  <Item Name> (294)
(R)-Nepicastat HCl

>  <Catalog Number> (294)
S4926

>  <Synonyms> (294)
RS-25560-198 HCl

>  <Target> (294)
Hydroxylase

>  <Form> (294)
Hydrochloride

>  <URL> (294)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

>  <CAS Number> (294)
195881-94-8

>  <ALogP> (294)
3.008

>  <HBA_Count> (294)
0

>  <HBD_Count> (294)
2

>  <Num_RotatableBonds> (294)
2

$$$$
Obeticholic acid.cdx
csChFnd80/03021816142D

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 10  5  1  0  0  0  0
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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (295)
1841

>  <Formula> (295)
C26H44O4

>  <MolWeight> (295)
420.62516

>  <Item Name> (295)
Obeticholic Acid

>  <Catalog Number> (295)
S7660

>  <Synonyms> (295)
INT-747, 6-ECDCA

>  <Target> (295)
FXR

>  <Form> (295)
Free Base

>  <CAS Number> (295)
459789-99-2

>  <ALogP> (295)
4.79

>  <HBA_Count> (295)
1

>  <HBD_Count> (295)
2

>  <Num_RotatableBonds> (295)
5

$$$$
ACILAC (lactulose).cdx
csChFnd80/03021816142D

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M  END
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1848

>  <Formula> (296)
C12H22O11

>  <MolWeight> (296)
342.29648

>  <Item Name> (296)
Lactulose

>  <Catalog Number> (296)
S1511

>  <Synonyms> (296)
N/A

>  <Target> (296)
Others

>  <Form> (296)
Free Base

>  <URL> (296)
http://www.selleckchem.com/products/Lactulose(Enulose).html

>  <CAS Number> (296)
4618-18-2

>  <ALogP> (296)
-4.621

>  <HBA_Count> (296)
3

>  <HBD_Count> (296)
8

>  <Num_RotatableBonds> (296)
8

$$$$
U73122.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (297)
1863

>  <Formula> (297)
C29H40N2O3

>  <MolWeight> (297)
464.6395

>  <Item Name> (297)
U73122

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S8011

>  <Synonyms> (297)
N/A

>  <Target> (297)
Phospholipase (e.g. PLA)

>  <Form> (297)
Free Base

>  <URL> (297)
http://www.selleckchem.com/products/u73122.html

>  <CAS Number> (297)
112648-68-7

>  <ALogP> (297)
5.391

>  <HBA_Count> (297)
3

>  <HBD_Count> (297)
1

>  <Num_RotatableBonds> (297)
9

$$$$
Edoxaban.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (298)
1880

>  <Formula> (298)
C31H40ClN7O8S2

>  <MolWeight> (298)
738.2744

>  <Item Name> (298)
Edoxaban

>  <Catalog Number> (298)
S7280

>  <Synonyms> (298)
DU-176b

>  <Target> (298)
Factor Xa

>  <Form> (298)
Tosylate hydrate

>  <URL> (298)
http://www.selleckchem.com/products/edoxaban.html

>  <CAS Number> (298)
1229194-11-9

>  <ALogP> (298)
2.286

>  <HBA_Count> (298)
6

>  <HBD_Count> (298)
3

>  <Num_RotatableBonds> (298)
7

$$$$
GKT137831.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (299)
1888

>  <Formula> (299)
C21H19ClN4O2

>  <MolWeight> (299)
394.85416

>  <Item Name> (299)
GKT137831

>  <Catalog Number> (299)
S7171

>  <Synonyms> (299)
N/A

>  <Target> (299)
NADPH oxidase

>  <Form> (299)
Free Base

>  <URL> (299)
http://www.selleckchem.com/products/gkt137831.html

>  <CAS Number> (299)
1218942-37-0

>  <ALogP> (299)
2.366

>  <HBA_Count> (299)
2

>  <HBD_Count> (299)
1

>  <Num_RotatableBonds> (299)
3

$$$$
XEN445.cdx
csChFnd80/03021816142D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (300)
1893

>  <Formula> (300)
C18H17F3N2O3R

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366.3343896

>  <Item Name> (300)
XEN445

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S7457

>  <Synonyms> (300)
N/A

>  <Target> (300)
Lipase

>  <Form> (300)
Free Base

>  <URL> (300)
http://www.selleckchem.com/products/xen445.html

>  <CAS Number> (300)
1515856-92-4

>  <ALogP> (300)
3.725

>  <HBA_Count> (300)
3

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0

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6

$$$$
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M  END
>  <Mol_ID> (301)
1945

>  <Formula> (301)
C13H11NO4

>  <MolWeight> (301)
245.23074

>  <Item Name> (301)
KNK437

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S7750

>  <Synonyms> (301)
N/A

>  <Target> (301)
HSP (e.g. HSP90)

>  <Form> (301)
Free Base

>  <URL> (301)
http://www.selleckchem.com/products/knk437.html

>  <CAS Number> (301)
218924-25-5

>  <ALogP> (301)
1.22

>  <HBA_Count> (301)
4

>  <HBD_Count> (301)
0

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1

$$$$
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M  END
>  <Mol_ID> (302)
1950

>  <Formula> (302)
C25H23Cl2N7O4

>  <MolWeight> (302)
556.40062

>  <Item Name> (302)
VER155008

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S7751

>  <Synonyms> (302)
C07

>  <Target> (302)
HSP (e.g. HSP90)

>  <Form> (302)
Free Base

>  <URL> (302)
http://www.selleckchem.com/products/ver155008.html

>  <CAS Number> (302)
1134156-31-2

>  <ALogP> (302)
3.253

>  <HBA_Count> (302)
5

>  <HBD_Count> (302)
4

>  <Num_RotatableBonds> (302)
8

$$$$
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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (303)
1969

>  <Formula> (303)
C21H22O5

>  <MolWeight> (303)
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>  <Item Name> (303)
Xanthohumol

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S7889

>  <Synonyms> (303)
N/A

>  <Target> (303)
COX

>  <Form> (303)
Free Base

>  <URL> (303)
http://www.selleckchem.com/products/xanthohumol.html

>  <CAS Number> (303)
6754-58-1

>  <ALogP> (303)
4.816

>  <HBA_Count> (303)
2

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3

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6

$$$$
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    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> (304)
1975

>  <Formula> (304)
C16H20F6N5O6P

>  <MolWeight> (304)
523.3240802

>  <Item Name> (304)
Sitagliptin phosphate monohydrate

>  <Catalog Number> (304)
S4002

>  <Synonyms> (304)
MK-0431

>  <Target> (304)
DPP-4

>  <Form> (304)
 phosphate &monohydrate

>  <URL> (304)
http://www.selleckchem.com/products/Sitagliptin.html

>  <CAS Number> (304)
654671-77-9

>  <ALogP> (304)
1.254

>  <HBA_Count> (304)
3

>  <HBD_Count> (304)
1

>  <Num_RotatableBonds> (304)
5

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/03021816142D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.4320    1.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    1.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102    4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203    5.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503    3.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588    2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8372    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1920    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5835    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    4.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4546    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.1820    0.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    4.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0633    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  1  1  0  0  0  0
  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
  7 17  1  0  0  0  0
  3 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
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (305)
1990

>  <Formula> (305)
C11H13BrFN7O4S

>  <MolWeight> (305)
438.2328232

>  <Item Name> (305)
Epacadostat (INCB024360)

>  <Catalog Number> (305)
S7910

>  <Synonyms> (305)
N/A

>  <Target> (305)
IDO

>  <Form> (305)
Free Base

>  <URL> (305)
http://www.selleckchem.com/products/epacadostat-incb024360.html

>  <CAS Number> (305)
1204669-58-8

>  <ALogP> (305)
0.378

>  <HBA_Count> (305)
6

>  <HBD_Count> (305)
4

>  <Num_RotatableBonds> (305)
8

$$$$
Vidofludimus .cdx
csChFnd80/03021816142D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  4 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (306)
2006

>  <Formula> (306)
C20H18FNO4

>  <MolWeight> (306)
355.3596232

>  <Item Name> (306)
Vidofludimus

>  <Catalog Number> (306)
S7262

>  <Synonyms> (306)
SC12267, 4SC-101

>  <Target> (306)
Dehydrogenase

>  <Form> (306)
Free Base

>  <URL> (306)
http://www.selleckchem.com/products/vidofludimus.html

>  <CAS Number> (306)
717824-30-1

>  <ALogP> (306)
3.878

>  <HBA_Count> (306)
3

>  <HBD_Count> (306)
1

>  <Num_RotatableBonds> (306)
5

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/03021816142D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8204    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2530    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5592    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1266    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7571    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    6.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5142    7.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8204    7.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1827    8.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8103    6.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.7826    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.5729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 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
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 10  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (307)
2009

>  <Formula> (307)
C24H16F3NO4

>  <MolWeight> (307)
439.3833496

>  <Item Name> (307)
Tiplaxtinin (PAI-039)

>  <Catalog Number> (307)
S7922

>  <Synonyms> (307)
N/A

>  <Target> (307)
Others

>  <Form> (307)
Free Base

>  <URL> (307)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

>  <CAS Number> (307)
393105-53-8

>  <ALogP> (307)
7.066

>  <HBA_Count> (307)
3

>  <HBD_Count> (307)
0

>  <Num_RotatableBonds> (307)
7

$$$$
VR23.cdx
csChFnd80/03021816142D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2019

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C19H16ClN5O6S

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477.87824

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VR23

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S7933

>  <Synonyms> (308)
N/A

>  <Target> (308)
Proteasome

>  <Form> (308)
Free Base

>  <URL> (308)
http://www.selleckchem.com/products/vr23.html

>  <CAS Number> (308)
1624602-30-7

>  <ALogP> (308)
3.215

>  <HBA_Count> (308)
3

>  <HBD_Count> (308)
0

>  <Num_RotatableBonds> (308)
5

$$$$
P7C3.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (309)
2021

>  <Formula> (309)
C21H18Br2N2O

>  <MolWeight> (309)
474.18842

>  <Item Name> (309)
P7C3

>  <Catalog Number> (309)
S7968

>  <Synonyms> (309)
N/A

>  <Target> (309)
NAMPT

>  <Form> (309)
Free Base

>  <URL> (309)
http://www.selleckchem.com/products/p7c3.html

>  <CAS Number> (309)
301353-96-8

>  <ALogP> (309)
5.972

>  <HBA_Count> (309)
0

>  <HBD_Count> (309)
2

>  <Num_RotatableBonds> (309)
5

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (310)
2022

>  <Formula> (310)
C32H34O10

>  <MolWeight> (310)
578.60636

>  <Item Name> (310)
gossypol-Acetic acid 

>  <Catalog Number> (310)
S2303

>  <Synonyms> (310)
Pogosin, AT101

>  <Target> (310)
Dehydrogenase

>  <Form> (310)
Acetate

>  <URL> (310)
http://www.selleckchem.com/products/Gossypol.html

>  <CAS Number> (310)
12542-36-8

>  <ALogP> (310)
6.388

>  <HBA_Count> (310)
3

>  <HBD_Count> (310)
6

>  <Num_RotatableBonds> (310)
5

$$$$
KC7F2.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (311)
2032

>  <Formula> (311)
C16H16Cl4N2O4S4

>  <MolWeight> (311)
570.38124

>  <Item Name> (311)
KC7F2

>  <Catalog Number> (311)
S7946

>  <Synonyms> (311)
N/A

>  <Target> (311)
HIF

>  <Form> (311)
Free Base

>  <URL> (311)
http://www.selleckchem.com/products/kc7f2.html

>  <CAS Number> (311)
927822-86-4

>  <ALogP> (311)
5.162

>  <HBA_Count> (311)
4

>  <HBD_Count> (311)
2

>  <Num_RotatableBonds> (311)
11

$$$$
STF-31.cdx
csChFnd80/03021816142D

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AMPK

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4.476

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4

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3

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7

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NADIDE.cdx
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$$$$
Etidronate.cdx
csChFnd80/03021816142D

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$$$$
Anacetrapib.cdx
csChFnd80/03021816142D

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Anacetrapib (MK-0859)

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S2748

>  <Synonyms> (319)
N/A

>  <Target> (319)
CETP

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/anacetrapib-mk-0859.html

>  <CAS Number> (319)
875446-37-0

>  <ALogP> (319)
9.343

>  <HBA_Count> (319)
3

>  <HBD_Count> (319)
0

>  <Num_RotatableBonds> (319)
9

$$$$
MK-8245.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (320)
2070

>  <Formula> (320)
C17H16BrFN6O4

>  <MolWeight> (320)
467.2491432

>  <Item Name> (320)
MK-8245

>  <Catalog Number> (320)
S1158

>  <Synonyms> (320)
N/A

>  <Target> (320)
Dehydrogenase

>  <Form> (320)
Free Base

>  <URL> (320)
http://www.selleckchem.com/products/mk-8245.html

>  <CAS Number> (320)
1030612-90-8

>  <ALogP> (320)
2.991

>  <HBA_Count> (320)
7

>  <HBD_Count> (320)
0

>  <Num_RotatableBonds> (320)
6

$$$$
Leucovorin Calcium.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (321)
2073

>  <Formula> (321)
C20H31CaN7O12

>  <MolWeight> (321)
601.57784

>  <Item Name> (321)
Leucovorin Calcium Pentahydrate

>  <Catalog Number> (321)
S1236

>  <Synonyms> (321)
Calcium, Calcium Folinatc, Citrovorum Factor

>  <Target> (321)
Others

>  <Form> (321)
Calcium salt & 5hydrate

>  <URL> (321)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

>  <CAS Number> (321)
6035-45-6

>  <ALogP> (321)
-5.597

>  <HBA_Count> (321)
4

>  <HBD_Count> (321)
5

>  <Num_RotatableBonds> (321)
9

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (322)
2090

>  <Formula> (322)
C21H31N3O5

>  <MolWeight> (322)
405.48794

>  <Item Name> (322)
Lisinopril (Zestril)

>  <Catalog Number> (322)
S2076

>  <Synonyms> (322)
Prinivil

>  <Target> (322)
RAAS

>  <Form> (322)
Free Base

>  <URL> (322)
http://www.selleckchem.com/products/lisinopril-zestril.html

>  <CAS Number> (322)
83915-83-7

>  <ALogP> (322)
-3.673

>  <HBA_Count> (322)
3

>  <HBD_Count> (322)
2

>  <Num_RotatableBonds> (322)
12

$$$$
Fosinopril sodium.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (323)
2091

>  <Formula> (323)
C30H45NNaO7P

>  <MolWeight> (323)
585.644331

>  <Item Name> (323)
Fosinopril sodium (Monopril)

>  <Catalog Number> (323)
S2095

>  <Synonyms> (323)
N/A

>  <Target> (323)
RAAS

>  <Form> (323)
Sodium Salt 

>  <URL> (323)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (323)
88889-14-9

>  <ALogP> (323)
4.129

>  <HBA_Count> (323)
5

>  <HBD_Count> (323)
0

>  <Num_RotatableBonds> (323)
15

$$$$
Clevudine.cdx
csChFnd80/03021816142D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  2  8  2  0  0  0  0
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 10  5  1  6  0  0  0
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 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (324)
2094

>  <Formula> (324)
C10H13FN2O5

>  <MolWeight> (324)
260.2190232

>  <Item Name> (324)
Clevudine (Levovir)

>  <Catalog Number> (324)
S3001

>  <Synonyms> (324)
N/A

>  <Target> (324)
Others

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/clevudine-levovir.html

>  <CAS Number> (324)
163252-36-6

>  <ALogP> (324)
-1.065

>  <HBA_Count> (324)
3

>  <HBD_Count> (324)
3

>  <Num_RotatableBonds> (324)
2

$$$$
Pamidronate Disodium.cdx
csChFnd80/03021816142D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (325)
2102

>  <Formula> (325)
C3H9NNa2O7P2

>  <MolWeight> (325)
279.033122

>  <Item Name> (325)
Pamidronate Disodium

>  <Catalog Number> (325)
S1311

>  <Synonyms> (325)
Aredia

>  <Target> (325)
Others

>  <Form> (325)
Disodium salt

>  <URL> (325)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

>  <CAS Number> (325)
57248-88-1

>  <ALogP> (325)
-5.016

>  <HBA_Count> (325)
0

>  <HBD_Count> (325)
1

>  <Num_RotatableBonds> (325)
4

$$$$
Dorzolamide HCL.cdx
csChFnd80/03021816142D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (326)
2106

>  <Formula> (326)
C10H17ClN2O4S3

>  <MolWeight> (326)
360.90098

>  <Item Name> (326)
Dorzolamide HCL

>  <Catalog Number> (326)
S1375

>  <Synonyms> (326)
Trusopt, Cosopt

>  <Target> (326)
Carbonic Anhydrase

>  <Form> (326)
Hydrochloride

>  <URL> (326)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (326)
130693-82-2

>  <ALogP> (326)
0.527

>  <HBA_Count> (326)
4

>  <HBD_Count> (326)
2

>  <Num_RotatableBonds> (326)
3

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/03021816142D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    4.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    6.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855    6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    5.1694    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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  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (327)
2109

>  <Formula> (327)
C23H43N3O5

>  <MolWeight> (327)
441.60462

>  <Item Name> (327)
Perindopril Erbumine (Aceon)

>  <Catalog Number> (327)
S1506

>  <Synonyms> (327)
Perindopril, Coversyl

>  <Target> (327)
RAAS

>  <Form> (327)
t-Butylamine

>  <URL> (327)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

>  <CAS Number> (327)
107133-36-8

>  <ALogP> (327)
0.016

>  <HBA_Count> (327)
4

>  <HBD_Count> (327)
2

>  <Num_RotatableBonds> (327)
9

$$$$
Metformin hydrochloride.cdx
csChFnd80/03021816142D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (328)
2116

>  <Formula> (328)
C4H12ClN5

>  <MolWeight> (328)
165.62458

>  <Item Name> (328)
Metformin hydrochloride (Glucophage)

>  <Catalog Number> (328)
S1950

>  <Synonyms> (328)
Glucophage, Riomet, Diabex

>  <Target> (328)
Others

>  <Form> (328)
Hydrochloride

>  <URL> (328)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

>  <CAS Number> (328)
1115-70-4

>  <ALogP> (328)
-0.36

>  <HBA_Count> (328)
0

>  <HBD_Count> (328)
2

>  <Num_RotatableBonds> (328)
3

$$$$
Tanshinone I.cdx
csChFnd80/03021816142D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (329)
2121

>  <Formula> (329)
C18H12O3

>  <MolWeight> (329)
276.28608

>  <Item Name> (329)
Tanshinone I

>  <Catalog Number> (329)
S2364

>  <Synonyms> (329)
N/A

>  <Target> (329)
Others

>  <Form> (329)
Free Base

>  <URL> (329)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (329)
568-73-0

>  <ALogP> (329)
4.084

>  <HBA_Count> (329)
3

>  <HBD_Count> (329)
0

>  <Num_RotatableBonds> (329)
0

$$$$
Glycyrrhizic acid.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (330)
2129

>  <Formula> (330)
C42H62O16

>  <MolWeight> (330)
822.93208

>  <Item Name> (330)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Catalog Number> (330)
S2302

>  <Synonyms> (330)
N/A

>  <Target> (330)
Others

>  <Form> (330)
Free Base

>  <URL> (330)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

>  <CAS Number> (330)
1405-86-3

>  <ALogP> (330)
2.417

>  <HBA_Count> (330)
8

>  <HBD_Count> (330)
5

>  <Num_RotatableBonds> (330)
7

$$$$
Limonin.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (331)
2130

>  <Formula> (331)
C26H30O8

>  <MolWeight> (331)
470.5116

>  <Item Name> (331)
Limonin

>  <Catalog Number> (331)
S2319

>  <Synonyms> (331)
N/A

>  <Target> (331)
Others

>  <Form> (331)
Free Base

>  <URL> (331)
http://www.selleckchem.com/products/Limonin.html

>  <CAS Number> (331)
1180-71-8

>  <ALogP> (331)
1.447

>  <HBA_Count> (331)
8

>  <HBD_Count> (331)
0

>  <Num_RotatableBonds> (331)
1

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (332)
2138

>  <Formula> (332)
C5H10N2O3

>  <MolWeight> (332)
146.1445

>  <Item Name> (332)
L-Glutamine

>  <Catalog Number> (332)
S1749

>  <Synonyms> (332)
N/A

>  <Target> (332)
Others

>  <Form> (332)
Free Base

>  <URL> (332)
http://www.selleckchem.com/products/Glutamine.html

>  <CAS Number> (332)
56-85-9

>  <ALogP> (332)
-4.087

>  <HBA_Count> (332)
2

>  <HBD_Count> (332)
2

>  <Num_RotatableBonds> (332)
4

$$$$
LY2608204.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (333)
2143

>  <Formula> (333)
C28H37N3O3S3

>  <MolWeight> (333)
559.80668

>  <Item Name> (333)
LY2608204

>  <Catalog Number> (333)
S2155

>  <Synonyms> (333)
N/A

>  <Target> (333)
Others

>  <Form> (333)
Free Base

>  <URL> (333)
http://www.selleckchem.com/products/ly2608204.html

>  <CAS Number> (333)
1234703-40-2

>  <ALogP> (333)
5.393

>  <HBA_Count> (333)
4

>  <HBD_Count> (333)
1

>  <Num_RotatableBonds> (333)
10

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (334)
2153

>  <Formula> (334)
C22H25ClN2O8

>  <MolWeight> (334)
480.8955

>  <Item Name> (334)
Doxycycline HCl

>  <Catalog Number> (334)
S4005

>  <Synonyms> (334)
N/A

>  <Target> (334)
Others

>  <Form> (334)
hydrochloride

>  <URL> (334)
http://www.selleckchem.com/products/doxycycline-hcl.html

>  <CAS Number> (334)
10592-13-9

>  <ALogP> (334)
-0.369

>  <HBA_Count> (334)
3

>  <HBD_Count> (334)
5

>  <Num_RotatableBonds> (334)
2

$$$$
Mildronate.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (335)
2160

>  <Formula> (335)
C6H15N2O2+

>  <MolWeight> (335)
147.1955

>  <Item Name> (335)
Mildronate

>  <Catalog Number> (335)
S4130

>  <Synonyms> (335)
N/A

>  <Target> (335)
Hydroxylase

>  <Form> (335)
Free Base

>  <URL> (335)
https://www.selleckchem.com/products/mildronate.html

>  <CAS Number> (335)
76144-81-5

>  <ALogP> (335)
-1.797

>  <HBA_Count> (335)
1

>  <HBD_Count> (335)
1

>  <Num_RotatableBonds> (335)
4

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (336)
2163

>  <Formula> (336)
C20H28N4O4

>  <MolWeight> (336)
388.46072

>  <Item Name> (336)
Ilomastat (GM6001, Galardin)

>  <Catalog Number> (336)
S7157

>  <Synonyms> (336)
Galardin, Ilomastat

>  <Target> (336)
MMP

>  <Form> (336)
Free Base

>  <URL> (336)
https://www.selleckchem.com/products/gm6001.html

>  <CAS Number> (336)
142880-36-2

>  <ALogP> (336)
1.624

>  <HBA_Count> (336)
3

>  <HBD_Count> (336)
4

>  <Num_RotatableBonds> (336)
9

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/03021816142D

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   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7776    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    7.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    6.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0287    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    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
  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
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  4 16  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 16  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 16 17  1  0  0  0  0
 21 20  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (337)
2180

>  <Formula> (337)
C24H27Cl2N5O

>  <MolWeight> (337)
472.41008

>  <Item Name> (337)
Dorsomorphin (Compound C) 2HCl

>  <Catalog Number> (337)
S7306

>  <Synonyms> (337)
BML-275,Compound C

>  <Target> (337)
AMPK

>  <Form> (337)
Dihydrochloride

>  <URL> (337)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

>  <CAS Number> (337)
1219168-18-9

>  <ALogP> (337)
3.792

>  <HBA_Count> (337)
4

>  <HBD_Count> (337)
0

>  <Num_RotatableBonds> (337)
6

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/03021816142D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  2  0  0  0  0
 14  8  1  6  0  0  0
 14  9  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  2  0  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (338)
2188

>  <Formula> (338)
C20H38N6O4R

>  <MolWeight> (338)
426.55352

>  <Item Name> (338)
Leupeptin Hemisulfate

>  <Catalog Number> (338)
S7380

>  <Synonyms> (338)
N/A

>  <Target> (338)
Serine Protease

>  <Form> (338)
Hemisulfate

>  <URL> (338)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

>  <CAS Number> (338)
103476-89-7

>  <ALogP> (338)
0.977

>  <HBA_Count> (338)
4

>  <HBD_Count> (338)
5

>  <Num_RotatableBonds> (338)
15

$$$$
Pepstatin A.cdx
csChFnd80/03021816142D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  6  0  0  0
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 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  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
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (339)
2191

>  <Formula> (339)
C34H63N5O9

>  <MolWeight> (339)
685.89212

>  <Item Name> (339)
Pepstatin A

>  <Catalog Number> (339)
S7381

>  <Synonyms> (339)
N/A

>  <Target> (339)
HIV Protease

>  <Form> (339)
Free Base

>  <URL> (339)
http://www.selleckchem.com/products/pepstatin-a.html

>  <CAS Number> (339)
26305-03-3

>  <ALogP> (339)
2.301

>  <HBA_Count> (339)
6

>  <HBD_Count> (339)
7

>  <Num_RotatableBonds> (339)
22

$$$$
Lomitapide.cdx
csChFnd80/03021816142D

 50 55  0  0  0  0  0  0  0  0999 V2000
    9.5064    7.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044    6.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7178    5.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9300    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9302    7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7178    8.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8817    8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4653    8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9213    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1338    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3462    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7131    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049    0.5107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0155    2.4165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4107    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 21 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 21  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (340)
2199

>  <Formula> (340)
C39H37F6N3O2

>  <MolWeight> (340)
693.7203992

>  <Item Name> (340)
Lomitapide

>  <Catalog Number> (340)
S7635

>  <Synonyms> (340)
N/A

>  <Target> (340)
Others

>  <Form> (340)
Free Base

>  <URL> (340)
http://www.selleckchem.com/products/lomitapide.html

>  <CAS Number> (340)
182431-12-5

>  <ALogP> (340)
7.79

>  <HBA_Count> (340)
2

>  <HBD_Count> (340)
2

>  <Num_RotatableBonds> (340)
12

$$$$
Heparin sodium.cdx
csChFnd80/03021816142D

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 49 50  1  1  0  0  0
 50 51  1  1  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 50 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 51 59  1  0  0  0  0
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 60 62  2  0  0  0  0
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 79 80  1  0  0  0  0
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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (341)
2201

>  <Formula> (341)
C33H47N3O39R4S6-8

>  <MolWeight> (341)
1302.11298

>  <Item Name> (341)
Heparin sodium

>  <Catalog Number> (341)
S1346

>  <Synonyms> (341)
N/A

>  <Target> (341)
Others

>  <Form> (341)
Sodium salt

>  <URL> (341)
http://www.selleckchem.com/products/Heparin-sodium.html

>  <CAS Number> (341)
9041-08-1

>  <ALogP> (341)
-22.565

>  <HBA_Count> (341)
13

>  <HBD_Count> (341)
7

>  <Num_RotatableBonds> (341)
27

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/03021816142D

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LY-231514 Disodium Hydrate

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DHFR

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Disodium Hydrat

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357166-30-4

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N/A

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NAMPT

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200484-11-3

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3

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Dehydrogenase

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Free Base

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1802088-50-1

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4

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Hydroxylase

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HIF

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M  END
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>  <Item Name> (351)
WZB117

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S7927

>  <Synonyms> (351)
N/A

>  <Target> (351)
GLUT1

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/wzb117.html

>  <CAS Number> (351)
1223397-11-2

>  <ALogP> (351)
4.415

>  <HBA_Count> (351)
4

>  <HBD_Count> (351)
2

>  <Num_RotatableBonds> (351)
6

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (352)
2281

>  <Formula> (352)
C28H22ClF3N6O3

>  <MolWeight> (352)
582.9608896

>  <Item Name> (352)
Ivosidenib(AG-120)

>  <Catalog Number> (352)
S8206

>  <Synonyms> (352)
N/A

>  <Target> (352)
Dehydrogenase

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/ag-120-Ivosidenib.html

>  <CAS Number> (352)
1448347-49-6

>  <ALogP> (352)
3.004

>  <HBA_Count> (352)
5

>  <HBD_Count> (352)
1

>  <Num_RotatableBonds> (352)
7

$$$$
Eliglustat (Tartrate).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (353)
2290

>  <Formula> (353)
C23H36N2O4

>  <MolWeight> (353)
404.54294

>  <Item Name> (353)
Eliglustat (Tartrate)

>  <Catalog Number> (353)
S7852

>  <Synonyms> (353)
GENZ-112638

>  <Target> (353)
Others

>  <Form> (353)
Tartrate

>  <URL> (353)
http://www.selleckchem.com/products/eliglustat-tartrate.html

>  <CAS Number> (353)
491833-29-5

>  <ALogP> (353)
3.808

>  <HBA_Count> (353)
3

>  <HBD_Count> (353)
2

>  <Num_RotatableBonds> (353)
11

$$$$
ETC-1002.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (354)
2298

>  <Formula> (354)
C19H36O5

>  <MolWeight> (354)
344.48614

>  <Item Name> (354)
ETC-1002

>  <Catalog Number> (354)
S7953

>  <Synonyms> (354)
Bempedoic acid|ESP-55016

>  <Target> (354)
AMPK

>  <Form> (354)
Free Base

>  <URL> (354)
http://www.selleckchem.com/products/etc-1002.html

>  <CAS Number> (354)
738606-46-7

>  <ALogP> (354)
5.18

>  <HBA_Count> (354)
2

>  <HBD_Count> (354)
1

>  <Num_RotatableBonds> (354)
14

$$$$
Acetazolamide.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (355)
2300

>  <Formula> (355)
C4H6N4O3S2

>  <MolWeight> (355)
222.24544

>  <Item Name> (355)
Acetazolamide

>  <Catalog Number> (355)
S4506

>  <Synonyms> (355)
Diamox

>  <Target> (355)
Carbonic Anhydrase

>  <Form> (355)
Free Base

>  <URL> (355)
http://www.selleckchem.com/products/acetazolamide.html

>  <CAS Number> (355)
59-66-5

>  <ALogP> (355)
-1.329

>  <HBA_Count> (355)
5

>  <HBD_Count> (355)
2

>  <Num_RotatableBonds> (355)
2

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/03021816142D

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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 14 15  1  0  0  0  0
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 21 28  1  0  0  0  0
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  8 32  1  0  0  0  0
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M  END
>  <Mol_ID> (356)
2304

>  <Formula> (356)
C19H17F6N7O

>  <MolWeight> (356)
473.3749992

>  <Item Name> (356)
AG-221 (Enasidenib)

>  <Catalog Number> (356)
S8205

>  <Synonyms> (356)
N/A

>  <Target> (356)
Dehydrogenase

>  <Form> (356)
Free Base

>  <URL> (356)
http://www.selleckchem.com/products/ag-221-enasidenib.html

>  <CAS Number> (356)
1446502-11-9

>  <ALogP> (356)
4.878

>  <HBA_Count> (356)
5

>  <HBD_Count> (356)
2

>  <Num_RotatableBonds> (356)
8

$$$$
Fenofibric acid.cdx
csChFnd80/03021816142D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (357)
2313

>  <Formula> (357)
C17H15ClO4

>  <MolWeight> (357)
318.7516

>  <Item Name> (357)
Fenofibric acid

>  <Catalog Number> (357)
S4527

>  <Synonyms> (357)
NSC 281318, Trilipix, FNF acid

>  <Form> (357)
Free Base

>  <URL> (357)
http://www.selleckchem.com/products/fenofibric-acid.html

>  <CAS Number> (357)
42017-89-0

>  <ALogP> (357)
4.159

>  <HBA_Count> (357)
3

>  <HBD_Count> (357)
0

>  <Num_RotatableBonds> (357)
5

$$$$
i-Inositol.cdx
csChFnd80/03021816142D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  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    2.1000    0.0000 C   0  0  2  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
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
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  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (358)
2317

>  <Formula> (358)
C6H12O6

>  <MolWeight> (358)
180.15588

>  <Item Name> (358)
i-Inositol

>  <Catalog Number> (358)
S4530

>  <Synonyms> (358)
myo-inositol

>  <Target> (358)
Others

>  <Form> (358)
Free Base

>  <URL> (358)
http://www.selleckchem.com/products/i-inositol.html

>  <CAS Number> (358)
87-89-8

>  <ALogP> (358)
-3.065

>  <HBA_Count> (358)
0

>  <HBD_Count> (358)
6

>  <Num_RotatableBonds> (358)
0

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/03021816142D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (359)
2332

>  <Formula> (359)
CH7ClN4

>  <MolWeight> (359)
110.54608

>  <Item Name> (359)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (359)
S4548

>  <Synonyms> (359)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (359)
Others

>  <Form> (359)
hydrochloride

>  <URL> (359)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (359)
1937-19-5

>  <ALogP> (359)
-1.098

>  <HBA_Count> (359)
0

>  <HBD_Count> (359)
3

>  <Num_RotatableBonds> (359)
1

$$$$
PF-8380.cdx
csChFnd80/03021816142D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 17 20  1  0  0  0  0
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 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
  8 32  2  0  0  0  0
M  END
>  <Mol_ID> (360)
2341

>  <Formula> (360)
C22H21Cl2N3O5

>  <MolWeight> (360)
478.32524

>  <Item Name> (360)
PF-8380

>  <Catalog Number> (360)
S8218

>  <Synonyms> (360)
N/A

>  <Target> (360)
PDE

>  <Form> (360)
Free Base

>  <URL> (360)
http://www.selleckchem.com/products/pf-8380.html

>  <CAS Number> (360)
1144035-53-9

>  <ALogP> (360)
4.106

>  <HBA_Count> (360)
5

>  <HBD_Count> (360)
1

>  <Num_RotatableBonds> (360)
7

$$$$
S4580 Hydroquinone.cdx
csChFnd80/03021816142D

  8  8  0  0  0  0  0  0  0  0999 V2000
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    2.4247    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4409    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (361)
2383

>  <Formula> (361)
C6H6O2

>  <MolWeight> (361)
110.11064

>  <Item Name> (361)
Hydroquinone

>  <Catalog Number> (361)
S4580

>  <Synonyms> (361)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (361)
ROS

>  <Form> (361)
Free Base

>  <URL> (361)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (361)
123-31-9

>  <ALogP> (361)
1.346

>  <HBA_Count> (361)
0

>  <HBD_Count> (361)
2

>  <Num_RotatableBonds> (361)
0

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/03021816142D

 29 27  0  0  0  0  0  0  0  0999 V2000
   12.1800    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3909    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3909    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6079    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9633    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3902    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6079    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7367    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6046    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0427    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9715    9.6392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5715    9.6392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (362)
2390

>  <Formula> (362)
C20H28Cl3N3O3

>  <MolWeight> (362)
464.81362

>  <Item Name> (362)
Amodiaquin (dihydrochloride dihydrate)

>  <Catalog Number> (362)
S4589

>  <Synonyms> (362)
N/A

>  <Target> (362)
Transferase,Histone 

>  <Form> (362)
dihydrochloride dihydrate

>  <URL> (362)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

>  <CAS Number> (362)
6398-98-7

>  <ALogP> (362)
5.109

>  <HBA_Count> (362)
1

>  <HBD_Count> (362)
2

>  <Num_RotatableBonds> (362)
6

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/03021816142D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (363)
2396

>  <Formula> (363)
C23H20N2O3S

>  <MolWeight> (363)
404.4815

>  <Item Name> (363)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (363)
S4628

>  <Synonyms> (363)
G-28315, NSC 75925

>  <Target> (363)
COX

>  <Form> (363)
Free Base

>  <URL> (363)
http://www.selleckchem.com/products/sulfinpyrazone.html

>  <CAS Number> (363)
57-96-5

>  <ALogP> (363)
3.434

>  <HBA_Count> (363)
3

>  <HBD_Count> (363)
0

>  <Num_RotatableBonds> (363)
6

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/03021816142D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (364)
2402

>  <Formula> (364)
C6H15ClF2N2O3

>  <MolWeight> (364)
236.6447064

>  <Item Name> (364)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (364)
S4582

>  <Synonyms> (364)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (364)
Decarboxylase

>  <Form> (364)
hydrochloride hydrate

>  <URL> (364)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (364)
96020-91-6

>  <ALogP> (364)
-3.046

>  <HBA_Count> (364)
1

>  <HBD_Count> (364)
2

>  <Num_RotatableBonds> (364)
5

$$$$
S4640 Lesinurad.cdx
csChFnd80/03021816142D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9282    7.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (365)
2404

>  <Formula> (365)
C17H14BrN3O2S

>  <MolWeight> (365)
404.28096

>  <Item Name> (365)
Lesinurad

>  <Catalog Number> (365)
S4640

>  <Synonyms> (365)
RDEA 594, RDEA-594, RDEA594

>  <Target> (365)
Others

>  <Form> (365)
Free Base

>  <URL> (365)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (365)
878672-00-5

>  <ALogP> (365)
4.257

>  <HBA_Count> (365)
3

>  <HBD_Count> (365)
0

>  <Num_RotatableBonds> (365)
5

$$$$
S4609 Diflunisal.cdx
csChFnd80/03021816142D

 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
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 10 13  2  0  0  0  0
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 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (366)
2411

>  <Formula> (366)
C13H8F2O3

>  <MolWeight> (366)
250.1976264

>  <Item Name> (366)
Diflunisal

>  <Catalog Number> (366)
S4609

>  <Synonyms> (366)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (366)
COX

>  <Form> (366)
Free Base

>  <URL> (366)
http://www.selleckchem.com/products/diflunisal.html

>  <CAS Number> (366)
22494-42-4

>  <ALogP> (366)
3.147

>  <HBA_Count> (366)
1

>  <HBD_Count> (366)
1

>  <Num_RotatableBonds> (366)
2

$$$$
MK-886 (L-663,536).cdx
csChFnd80/03021816142D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (367)
2414

>  <Formula> (367)
C27H34ClNO2S

>  <MolWeight> (367)
472.08236

>  <Item Name> (367)
MK-886 (L-663,536)

>  <Catalog Number> (367)
S8236

>  <Synonyms> (367)
L-663536

>  <Target> (367)
Lipoxygenase

>  <Form> (367)
Free Base

>  <URL> (367)
http://www.selleckchem.com/products/mk-886-l-663-536.html

>  <CAS Number> (367)
118414-82-7

>  <ALogP> (367)
8.114

>  <HBA_Count> (367)
1

>  <HBD_Count> (367)
0

>  <Num_RotatableBonds> (367)
8

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/03021816142D

 29 27  0  0  0  0  0  0  0  0999 V2000
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    0.0281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (368)
2421

>  <Formula> (368)
C20H37NaO7S

>  <MolWeight> (368)
444.55835

>  <Item Name> (368)
Docusate Sodium

>  <Catalog Number> (368)
S4588

>  <Synonyms> (368)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (368)
Opioid Receptor

>  <Form> (368)
sodium salt

>  <URL> (368)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (368)
577-11-7

>  <ALogP> (368)
3.172

>  <HBA_Count> (368)
4

>  <HBD_Count> (368)
0

>  <Num_RotatableBonds> (368)
18

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/03021816142D

  6  6  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (369)
2422

>  <Formula> (369)
C4H6N2

>  <MolWeight> (369)
82.10384

>  <Item Name> (369)
Fomepizole (Antizol)

>  <Catalog Number> (369)
S1717

>  <Synonyms> (369)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (369)
5-alpha Reductase

>  <Form> (369)
Free Base

>  <URL> (369)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (369)
7554-65-6

>  <ALogP> (369)
0.76

>  <HBA_Count> (369)
1

>  <HBD_Count> (369)
1

>  <Num_RotatableBonds> (369)
0

$$$$
S4606 Glutathione.cdx
csChFnd80/03021816142D

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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (370)
2428

>  <Formula> (370)
C10H17N3O6S

>  <MolWeight> (370)
307.32348

>  <Item Name> (370)
Glutathione

>  <Catalog Number> (370)
S4606

>  <Synonyms> (370)
Isethion, Glutathion, Tathion

>  <Target> (370)
Others

>  <Form> (370)
Free Base

>  <URL> (370)
http://www.selleckchem.com/products/glutathione.html

>  <CAS Number> (370)
70-18-8

>  <ALogP> (370)
-4.772

>  <HBA_Count> (370)
4

>  <HBD_Count> (370)
3

>  <Num_RotatableBonds> (370)
9

$$$$
Triclosan.cdx
csChFnd80/03021816142D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (371)
2430

>  <Formula> (371)
C12H7Cl3O2

>  <MolWeight> (371)
289.54178

>  <Item Name> (371)
Triclosan

>  <Catalog Number> (371)
S4541

>  <Synonyms> (371)
Irgasan, Cloxifenolum

>  <Target> (371)
Antifection

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/triclosan.html

>  <CAS Number> (371)
3380-34-5

>  <ALogP> (371)
5.141

>  <HBA_Count> (371)
1

>  <HBD_Count> (371)
1

>  <Num_RotatableBonds> (371)
2

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/03021816142D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    3.6740    2.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (372)
2435

>  <Formula> (372)
C24H34O5

>  <MolWeight> (372)
402.52376

>  <Item Name> (372)
Dehydrocholic acid

>  <Catalog Number> (372)
S4562

>  <Synonyms> (372)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (372)
Others

>  <Form> (372)
Free Base

>  <URL> (372)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (372)
81-23-2

>  <ALogP> (372)
2.784

>  <HBA_Count> (372)
4

>  <HBD_Count> (372)
0

>  <Num_RotatableBonds> (372)
4

$$$$
S4684 Sildenafil.cdx
csChFnd80/03021816142D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    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
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    8.4870    2.8000    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
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   15.2579    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  8  1  0  0  0  0
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M  END
>  <Mol_ID> (373)
2440

>  <Formula> (373)
C22H30N6O4S

>  <MolWeight> (373)
474.5764

>  <Item Name> (373)
Sildenafil

>  <Catalog Number> (373)
S4684

>  <Synonyms> (373)
Revatio, UK-92480, Viagra

>  <Target> (373)
PDE

>  <Form> (373)
Free Base

>  <URL> (373)
http://www.selleckchem.com/products/sildenafil.html

>  <CAS Number> (373)
139755-83-2

>  <ALogP> (373)
2.247

>  <HBA_Count> (373)
6

>  <HBD_Count> (373)
1

>  <Num_RotatableBonds> (373)
7

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/03021816142D

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   13.8885    5.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
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 11  6  1  0  0  0  0
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 18 21  1  0  0  0  0
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M  END
>  <Mol_ID> (374)
2441

>  <Formula> (374)
C23H34N6O7S2

>  <MolWeight> (374)
570.68206

>  <Item Name> (374)
Sildenafil Mesylate

>  <Catalog Number> (374)
S4683

>  <Synonyms> (374)
N/A

>  <Target> (374)
PDE

>  <Form> (374)
Mesylate

>  <URL> (374)
http://www.selleckchem.com/products/sildenafil-mesylate.html

>  <CAS Number> (374)
1308285-21-3

>  <ALogP> (374)
1.833

>  <HBA_Count> (374)
6

>  <HBD_Count> (374)
1

>  <Num_RotatableBonds> (374)
7

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/03021816142D

 35 31  0  0  0  0  0  0  0  0999 V2000
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   13.8799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  2  0  0  0  0
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M  END
>  <Mol_ID> (375)
2444

>  <Formula> (375)
C20H29N2NaO11S

>  <MolWeight> (375)
528.50583

>  <Item Name> (375)
Sivelestat sodium

>  <Catalog Number> (375)
S4666

>  <Synonyms> (375)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (375)
Serine Protease

>  <Form> (375)
Sodium salt tetrahydrate

>  <URL> (375)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (375)
201677-61-4

>  <ALogP> (375)
0.018

>  <HBA_Count> (375)
5

>  <HBD_Count> (375)
2

>  <Num_RotatableBonds> (375)
9

$$$$
S4651 Etoricoxib.cdx
csChFnd80/03021816142D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   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
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    3.6373    4.2000    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
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (376)
2449

>  <Formula> (376)
C18H15ClN2O2S

>  <MolWeight> (376)
358.8419

>  <Item Name> (376)
Etoricoxib

>  <Catalog Number> (376)
S4651

>  <Synonyms> (376)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (376)
COX

>  <Form> (376)
Free  Base

>  <URL> (376)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (376)
202409-33-4

>  <ALogP> (376)
3.467

>  <HBA_Count> (376)
4

>  <HBD_Count> (376)
0

>  <Num_RotatableBonds> (376)
3

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/03021816142D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    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
  2  3  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  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (377)
2468

>  <Formula> (377)
C18H27N3O3

>  <MolWeight> (377)
333.42528

>  <Item Name> (377)
Saxagliptin hydrate

>  <Catalog Number> (377)
S4697

>  <Synonyms> (377)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (377)
DPP-4

>  <Form> (377)
hydrate

>  <URL> (377)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (377)
945667-22-1

>  <ALogP> (377)
0.068

>  <HBA_Count> (377)
1

>  <HBD_Count> (377)
1

>  <Num_RotatableBonds> (377)
2

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/03021816142D

 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
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    3.2685   10.6613    0.0000 C   0  0  0  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
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 11  7  1  0  0  0  0
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 18 13  1  0  0  0  0
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 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
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 24 26  2  0  0  0  0
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 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> (378)
2469

>  <Formula> (378)
C22H30N6ORS

>  <MolWeight> (378)
426.5782

>  <Item Name> (378)
Teneligliptin hydrobromide

>  <Catalog Number> (378)
S4636

>  <Synonyms> (378)
Teneligliptin hydrobromide anhydrous

>  <Target> (378)
DPP-4

>  <Form> (378)
hydrobromide

>  <URL> (378)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (378)
906093-29-6

>  <ALogP> (378)
2.645

>  <HBA_Count> (378)
2

>  <HBD_Count> (378)
1

>  <Num_RotatableBonds> (378)
4

$$$$
CCF642.cdx
csChFnd80/03021816142D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  1  0  0  0  0
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 21 22  2  0  0  0  0
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M  END
>  <Mol_ID> (379)
2471

>  <Formula> (379)
C15H10N2O4S3

>  <MolWeight> (379)
378.4459

>  <Item Name> (379)
CCF642

>  <Catalog Number> (379)
S8281

>  <Synonyms> (379)
AC1LYELL

>  <Target> (379)
Thioredoxin

>  <Form> (379)
Free Base

>  <URL> (379)
http://www.selleckchem.com/products/ccf642.html

>  <CAS Number> (379)
346640-08-2

>  <ALogP> (379)
4.579

>  <HBA_Count> (379)
2

>  <HBD_Count> (379)
0

>  <Num_RotatableBonds> (379)
4

$$$$
SR-12813.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (380)
2481

>  <Formula> (380)
C24H42O7P2

>  <MolWeight> (380)
504.533602

>  <Item Name> (380)
SR-12813

>  <Catalog Number> (380)
S8302

>  <Synonyms> (380)
N/A

>  <Target> (380)
HMG-CoA Reductase

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/sr-12813.html

>  <CAS Number> (380)
126411-39-0

>  <ALogP> (380)
4.891

>  <HBA_Count> (380)
4

>  <HBD_Count> (380)
1

>  <Num_RotatableBonds> (380)
13

$$$$
Fatostatin.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (381)
2482

>  <Formula> (381)
C18H19BrN2S

>  <MolWeight> (381)
375.32586

>  <Item Name> (381)
Fatostatin

>  <Catalog Number> (381)
S8284

>  <Synonyms> (381)
Fatostatin A

>  <Target> (381)
Others

>  <Form> (381)
hydrobromide

>  <URL> (381)
http://www.selleckchem.com/products/fatostatin.html

>  <CAS Number> (381)
298197-04-3

>  <ALogP> (381)
5.389

>  <HBA_Count> (381)
2

>  <HBD_Count> (381)
0

>  <Num_RotatableBonds> (381)
4

$$$$
>  <Mol_ID> (382)
2501

>  <Item Name> (382)
Salmon Calcitonin Acetate

>  <Catalog Number> (382)
P1030

>  <Form> (382)
Acetate

>  <CAS Number> (382)
47931-85-1

$$$$
Ellagic acid.cdx
csChFnd80/03021816142D

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 10  5  2  0  0  0  0
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M  END
>  <Mol_ID> (383)
2503

>  <Formula> (383)
C14H6O8

>  <MolWeight> (383)
302.19264

>  <Item Name> (383)
Ellagic acid

>  <Catalog Number> (383)
S1327

>  <Synonyms> (383)
N/A

>  <Target> (383)
Topoisomerases

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/Ellagic-acid.html

>  <CAS Number> (383)
476-66-4

>  <ALogP> (383)
1.584

>  <Num_RotatableBonds> (383)
0

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/03021816142D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (384)
2505

>  <Formula> (384)
C25H28N6O

>  <MolWeight> (384)
428.52942

>  <Item Name> (384)
Irbesartan (Avapro)

>  <Catalog Number> (384)
S1507

>  <Synonyms> (384)
BMS-186295, SR-47436

>  <Target> (384)
RAAS

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

>  <CAS Number> (384)
138402-11-6

>  <ALogP> (384)
4.932

>  <Num_RotatableBonds> (384)
7

$$$$
ALENDRONATE SODIUM (alendronate sodium).cdx
csChFnd80/03021816142D

 18 13  0  0  0  0  0  0  0  0999 V2000
    2.8316    3.0899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (385)
2508

>  <Formula> (385)
C4H19NNaO10P2

>  <MolWeight> (385)
326.131652

>  <Item Name> (385)
Alendronate sodium trihydrate

>  <Catalog Number> (385)
S1624

>  <Synonyms> (385)
N/A

>  <Target> (385)
Others

>  <Form> (385)
Sodium Salt

>  <URL> (385)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

>  <CAS Number> (385)
121268-17-5

>  <ALogP> (385)
-1.825

>  <Num_RotatableBonds> (385)
5

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/03021816142D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (386)
2509

>  <Formula> (386)
C10H13NO4

>  <MolWeight> (386)
211.21452

>  <Item Name> (386)
Methyldopa (Aldomet)

>  <Catalog Number> (386)
S1642

>  <Synonyms> (386)
Aldoril

>  <Target> (386)
Others

>  <Form> (386)
Free Base

>  <URL> (386)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

>  <CAS Number> (386)
555-30-6

>  <ALogP> (386)
-1.778

>  <Num_RotatableBonds> (386)
3

$$$$
Vinpocetine.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (387)
2518

>  <Formula> (387)
C22H26N2O2

>  <MolWeight> (387)
350.45404

>  <Item Name> (387)
Vinpocetine (Cavinton)

>  <Catalog Number> (387)
S2110

>  <Synonyms> (387)
N/A

>  <Target> (387)
Sodium Channel

>  <Form> (387)
Free Base

>  <URL> (387)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

>  <CAS Number> (387)
42971-09-5

>  <ALogP> (387)
4.294

>  <Num_RotatableBonds> (387)
4

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (388)
2519

>  <Formula> (388)
C25H26Cl3N7O

>  <MolWeight> (388)
546.87924

>  <Item Name> (388)
CP-945598 HCl

>  <Catalog Number> (388)
S8012

>  <Synonyms> (388)
N/A

>  <Target> (388)
Cannabinoid Receptor

>  <Form> (388)
Hydrochloride

>  <URL> (388)
http://www.selleckchem.com/products/cp-945598-hcl.html

>  <CAS Number> (388)
686347-12-6

>  <ALogP> (388)
4.732

>  <Num_RotatableBonds> (388)
6

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (389)
2526

>  <Formula> (389)
C13H14N8O2

>  <MolWeight> (389)
314.30266

>  <Item Name> (389)
Molidustat(BAY 85-3934)

>  <Catalog Number> (389)
S8138

>  <Synonyms> (389)
N/A

>  <Target> (389)
HIF

>  <Form> (389)
Free Base

>  <URL> (389)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

>  <CAS Number> (389)
1154028-82-6

>  <ALogP> (389)
-0.889

>  <Num_RotatableBonds> (389)
3

$$$$
S4711 Esculetin.cdx
csChFnd80/03021816142D

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>  <Mol_ID> (390)
2569

>  <Formula> (390)
C9H6O4

>  <MolWeight> (390)
178.14154

>  <Item Name> (390)
Esculetin

>  <Catalog Number> (390)
S4711

>  <Synonyms> (390)
Cichorigenin|Aesculetin

>  <Target> (390)
Others

>  <Form> (390)
Free Base

>  <URL> (390)
http://www.selleckchem.com/products/esculetin.html

>  <CAS Number> (390)
305-01-1

>  <ALogP> (390)
1.415

>  <HBA_Count> (390)
2

>  <HBD_Count> (390)
2

>  <Num_RotatableBonds> (390)
0

$$$$
S4717 Isatin.cdx
csChFnd80/03021816142D

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>  <Formula> (391)
C8H5NO2

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147.1308

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Isatin

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S4717

>  <Synonyms> (391)
2,3-Indolinedione

>  <Target> (391)
MAO

>  <Form> (391)
Free Base

>  <URL> (391)
http://www.selleckchem.com/products/isatin.html

>  <CAS Number> (391)
91-56-5

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0

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/03021816142D

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M  END
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2574

>  <Formula> (392)
C18H37NO2

>  <MolWeight> (392)
299.49188

>  <Item Name> (392)
Palmitoylethanolamide

>  <Catalog Number> (392)
S4708

>  <Synonyms> (392)
Palmidrol|N-palmitoylethanolamine

>  <Target> (392)
PPAR

>  <Form> (392)
Free Base

>  <URL> (392)
http://www.selleckchem.com/products/palmitoylethanolamide.html

>  <CAS Number> (392)
544-31-0

>  <ALogP> (392)
5.431

>  <HBA_Count> (392)
1

>  <HBD_Count> (392)
2

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16

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/03021816142D

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M  END
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2584

>  <Formula> (393)
C6H7NO2S

>  <MolWeight> (393)
157.19028

>  <Item Name> (393)
Benzenesulfonamide

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S4725

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N/A

>  <Target> (393)
Carbonic Anhydrase

>  <Form> (393)
Free Base

>  <URL> (393)
http://www.selleckchem.com/products/benzenesulfonamide.html

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98-10-2

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0.535

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2

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1

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1

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/03021816142D

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M  END
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>  <Formula> (394)
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2-deoxyglucose, NSC 15193

>  <Target> (394)
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Free Base

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154-17-6

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-1.748

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1

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3

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1

$$$$
LM10.cdx
csChFnd80/03021816142D

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2651

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C11H8FN5

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229.2131232

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LM10

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N/A

>  <Target> (395)
Others

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Free Base

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1316695-35-8

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1.826

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2

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2

$$$$
Apoptozole.cdx
csChFnd80/03021816142D

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>  <Item Name> (396)
Apoptozole

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Apoptosis Activator VII

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HSP

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Free Base

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1054543-47-3

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Others

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Free Base

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

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29700-22-9

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csChFnd80/03021816142D

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Osilodrostat

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Hydroxylase

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Free Base

>  <URL> (398)
http://www.selleckchem.com/products/lci699.html

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928134-65-0

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2.02

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1

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0

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1

$$$$
TAK-063.cdx
csChFnd80/03021816142D

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PDE

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Free Base

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$$$$
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S1P Receptor

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Free Base

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383150-41-2

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4

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4

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$$$$
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csChFnd80/03021816142D

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>  <URL> (404)
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csChFnd80/03021816142D

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M  END
>  <Mol_ID> (405)
2749

>  <Formula> (405)
C24H16F4N6O2

>  <MolWeight> (405)
496.4164528

>  <Item Name> (405)
BAY-876

>  <Catalog Number> (405)
S8452

>  <Synonyms> (405)
N/A

>  <Target> (405)
GLUT

>  <Form> (405)
Free Base

>  <URL> (405)
http://www.selleckchem.com/products/bay-876.html

>  <CAS Number> (405)
1799753-84-6

>  <ALogP> (405)
4.065

>  <HBA_Count> (405)
4

>  <HBD_Count> (405)
2

>  <Num_RotatableBonds> (405)
6

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (406)
2768

>  <Formula> (406)
C17H20F2N4O3S

>  <MolWeight> (406)
398.4275064

>  <Item Name> (406)
Omarigliptin (MK-3102)

>  <Catalog Number> (406)
S8565

>  <Synonyms> (406)
N/A

>  <Target> (406)
DPP-4

>  <Form> (406)
free base
free base

>  <URL> (406)
http://www.selleckchem.com/products/omarigliptin-mk-3102.html

>  <CAS Number> (406)
1226781-44-7

>  <ALogP> (406)
1.098

>  <HBA_Count> (406)
4

>  <HBD_Count> (406)
1

>  <Num_RotatableBonds> (406)
3

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (407)
2788

>  <Formula> (407)
C22H28O7

>  <MolWeight> (407)
404.45352

>  <Item Name> (407)
Tofogliflozin(CSG 452)

>  <Catalog Number> (407)
S8558

>  <Synonyms> (407)
N/A

>  <Target> (407)
hSGLT2

>  <Form> (407)
hydrate

>  <URL> (407)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

>  <CAS Number> (407)
1201913-82-7

>  <ALogP> (407)
1.92

>  <HBA_Count> (407)
2

>  <HBD_Count> (407)
4

>  <Num_RotatableBonds> (407)
4

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/03021816142D

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>  <Mol_ID> (408)
2793

>  <Formula> (408)
C2HCl2NaO2

>  <MolWeight> (408)
150.92391

>  <Item Name> (408)
Sodium dichloroacetate (DCA)

>  <Catalog Number> (408)
S8615

>  <Synonyms> (408)
bichloroacetic acid, BCA

>  <Target> (408)
PDK

>  <Form> (408)
sodium salt

>  <URL> (408)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

>  <CAS Number> (408)
2156-56-1

>  <ALogP> (408)
1.081

>  <HBA_Count> (408)
2

>  <HBD_Count> (408)
0

>  <Num_RotatableBonds> (408)
2

$$$$
FIN56.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (409)
2797

>  <Formula> (409)
C25H31N3O5S2

>  <MolWeight> (409)
517.66074

>  <Item Name> (409)
FIN56

>  <Catalog Number> (409)
S8254

>  <Synonyms> (409)
N/A

>  <Target> (409)
squalene synthase,ferroptosis

>  <Form> (409)
free base

>  <URL> (409)
http://www.selleckchem.com/products/fin56.html

>  <CAS Number> (409)
1083162-61-1

>  <ALogP> (409)
4.528

>  <HBA_Count> (409)
5

>  <HBD_Count> (409)
2

>  <Num_RotatableBonds> (409)
6

$$$$
NCT-503.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (410)
2805

>  <Formula> (410)
C20H23F3N4S

>  <MolWeight> (410)
408.4836296

>  <Item Name> (410)
NCT-503

>  <Catalog Number> (410)
S8619

>  <Synonyms> (410)
N/A

>  <Target> (410)
PHGDH

>  <Form> (410)
free base

>  <URL> (410)
http://www.selleckchem.com/products/nct-503.html

>  <CAS Number> (410)
1916571-90-8

>  <ALogP> (410)
5.688

>  <HBA_Count> (410)
1

>  <HBD_Count> (410)
1

>  <Num_RotatableBonds> (410)
6

$$$$
Azoramide.cdx
csChFnd80/03021816142D

 20 21  0  0  0  0  0  0  0  0999 V2000
   12.6218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5218    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3674    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5442    2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1326    2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4957    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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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (411)
2807

>  <Formula> (411)
C15H17ClN2OS

>  <MolWeight> (411)
308.82628

>  <Item Name> (411)
Azoramide

>  <Catalog Number> (411)
S8304

>  <Synonyms> (411)
N/A

>  <Target> (411)
UPR

>  <Form> (411)
free base

>  <URL> (411)
http://www.selleckchem.com/products/azoramide.html

>  <CAS Number> (411)
932986-18-0

>  <ALogP> (411)
3.588

>  <HBA_Count> (411)
2

>  <HBD_Count> (411)
1

>  <Num_RotatableBonds> (411)
6

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/03021816142D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    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
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (412)
2817

>  <Formula> (412)
C6H7NO2

>  <MolWeight> (412)
125.12528

>  <Item Name> (412)
N-Ethylmaleimide (NEM)

>  <Catalog Number> (412)
S3692

>  <Synonyms> (412)
N/A

>  <Target> (412)
cysteine peptidases

>  <Form> (412)
free base

>  <URL> (412)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

>  <CAS Number> (412)
128-53-0

>  <ALogP> (412)
0.16

>  <HBA_Count> (412)
2

>  <HBD_Count> (412)
0

>  <Num_RotatableBonds> (412)
1

$$$$
S3687 Urea.cdx
csChFnd80/03021816142D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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  2  0  0  0  0
M  END
>  <Mol_ID> (413)
2823

>  <Formula> (413)
CH4N2O

>  <MolWeight> (413)
60.05526

>  <Item Name> (413)
Urea

>  <Catalog Number> (413)
S3687

>  <Synonyms> (413)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (413)
Others

>  <Form> (413)
free base

>  <URL> (413)
http://www.selleckchem.com/products/urea.html

>  <CAS Number> (413)
57-13-6

>  <ALogP> (413)
-1.043

>  <HBA_Count> (413)
1

>  <HBD_Count> (413)
2

>  <Num_RotatableBonds> (413)
0

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/03021816142D

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    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2280    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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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (414)
2826

>  <Formula> (414)
C15H10O3

>  <MolWeight> (414)
238.2381

>  <Item Name> (414)
6-Hydroxyflavone (6-HF)

>  <Catalog Number> (414)
S3634

>  <Synonyms> (414)
N/A

>  <Target> (414)
GABAA receptors

>  <Form> (414)
free base

>  <URL> (414)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

>  <CAS Number> (414)
6665-83-4

>  <ALogP> (414)
2.894

>  <HBA_Count> (414)
2

>  <HBD_Count> (414)
1

>  <Num_RotatableBonds> (414)
1

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/03021816142D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (415)
2840

>  <Formula> (415)
C7H5NO4

>  <MolWeight> (415)
167.1189

>  <Item Name> (415)
Quinolinic acid

>  <Catalog Number> (415)
S3624

>  <Synonyms> (415)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (415)
NMDAR

>  <Form> (415)
free base

>  <URL> (415)
http://www.selleckchem.com/products/quinolinic-acid.html

>  <CAS Number> (415)
89-00-9

>  <ALogP> (415)
0.367

>  <HBA_Count> (415)
3

>  <HBD_Count> (415)
0

>  <Num_RotatableBonds> (415)
2

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/03021816142D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4111    0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    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  2  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
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (416)
2846

>  <Formula> (416)
C5H8N2O2

>  <MolWeight> (416)
128.12922

>  <Item Name> (416)
Dihydrothymine

>  <Catalog Number> (416)
S3702

>  <Synonyms> (416)
N/A

>  <Target> (416)
Others

>  <Form> (416)
free base

>  <URL> (416)
http://www.selleckchem.com/products/dihydrothymine.html

>  <CAS Number> (416)
696-04-8

>  <ALogP> (416)
-0.45

>  <HBA_Count> (416)
2

>  <HBD_Count> (416)
2

>  <Num_RotatableBonds> (416)
0

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/03021816142D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  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
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (417)
2857

>  <Formula> (417)
C3H5NO4

>  <MolWeight> (417)
119.0761

>  <Item Name> (417)
3-Nitropropionic acid

>  <Catalog Number> (417)
S3652

>  <Synonyms> (417)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (417)
mitochondrial respiratory Complex II succin

>  <Form> (417)
free base

>  <URL> (417)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

>  <CAS Number> (417)
504-88-1

>  <ALogP> (417)
0.02

>  <HBA_Count> (417)
1

>  <HBD_Count> (417)
0

>  <Num_RotatableBonds> (417)
3

$$$$
S3660 Uniconazole.cdx
csChFnd80/03021816142D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 12 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (418)
2865

>  <Formula> (418)
C15H18ClN3O

>  <MolWeight> (418)
291.77592

>  <Item Name> (418)
Uniconazole

>  <Catalog Number> (418)
S3660

>  <Synonyms> (418)
S 3307D, XE 1019D

>  <Target> (418)
cytochrome P450 707As

>  <Form> (418)
free base

>  <URL> (418)
http://www.selleckchem.com/products/uniconazole.html

>  <CAS Number> (418)
83657-22-1

>  <ALogP> (418)
3.098

>  <HBA_Count> (418)
2

>  <HBD_Count> (418)
1

>  <Num_RotatableBonds> (418)
4

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/03021816142D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (419)
2866

>  <Formula> (419)
C11H14ClN

>  <MolWeight> (419)
195.68856

>  <Item Name> (419)
Pargyline hydrochloride

>  <Catalog Number> (419)
S3690

>  <Synonyms> (419)
Pargylamine hydrochloride

>  <Target> (419)
monoamine oxidase (MAO)-B

>  <Form> (419)
hydrochloride 

>  <URL> (419)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

>  <CAS Number> (419)
306-07-0

>  <ALogP> (419)
3.477

>  <HBA_Count> (419)
0

>  <HBD_Count> (419)
0

>  <Num_RotatableBonds> (419)
3

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/03021816142D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   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
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (420)
2868

>  <Formula> (420)
C4H6N4O

>  <MolWeight> (420)
126.11664

>  <Item Name> (420)
2,4-Diamino-6-hydroxypyrimidine

>  <Catalog Number> (420)
S3688

>  <Synonyms> (420)
DAHP

>  <Target> (420)
GTP cyclohydrolase I

>  <Form> (420)
free base

>  <URL> (420)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

>  <CAS Number> (420)
56-06-4

>  <ALogP> (420)
-0.085

>  <HBA_Count> (420)
2

>  <HBD_Count> (420)
3

>  <Num_RotatableBonds> (420)
0

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/03021816142D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    6.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    5.5706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  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
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
  9 10  1  0  0  0  0
  5  9  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (421)
2875

>  <Formula> (421)
C9H12Cl2N4O2

>  <MolWeight> (421)
279.12318

>  <Item Name> (421)
Tipiracil hydrochloride

>  <Catalog Number> (421)
S3731

>  <Synonyms> (421)
MA-1 hydrochloride

>  <Target> (421)
thymidine phosphorylase

>  <Form> (421)
hydrochloride

>  <URL> (421)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

>  <CAS Number> (421)
183204-72-0

>  <ALogP> (421)
-0.388

>  <HBA_Count> (421)
2

>  <HBD_Count> (421)
2

>  <Num_RotatableBonds> (421)
2

$$$$
S3641 Osalmid.cdx
csChFnd80/03021816142D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    4.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (422)
2881

>  <Formula> (422)
C13H11NO3

>  <MolWeight> (422)
229.23134

>  <Item Name> (422)
Osalmid

>  <Catalog Number> (422)
S3641

>  <Synonyms> (422)
N/A

>  <Target> (422)
ribonucleotide reductase

>  <Form> (422)
free base

>  <URL> (422)
http://www.selleckchem.com/products/osalmid.html

>  <CAS Number> (422)
526-18-1

>  <ALogP> (422)
2.13

>  <HBA_Count> (422)
1

>  <HBD_Count> (422)
3

>  <Num_RotatableBonds> (422)
2

$$$$
S3742 Cholic acid.cdx
csChFnd80/03021816142D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  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
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  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
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 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
 15 14  1  1  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
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (423)
2896

>  <Formula> (423)
C24H40O5

>  <MolWeight> (423)
408.5714

>  <Item Name> (423)
Cholic acid

>  <Catalog Number> (423)
S3742

>  <Synonyms> (423)
N/A

>  <Target> (423)
Others

>  <Form> (423)
free base

>  <URL> (423)
http://www.selleckchem.com/products/cholic-acid.html

>  <CAS Number> (423)
81-25-4

>  <ALogP> (423)
2.912

>  <HBA_Count> (423)
1

>  <HBD_Count> (423)
3

>  <Num_RotatableBonds> (423)
4

$$$$
S3683 Methylmalonate.cdx
csChFnd80/03021816142D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (424)
2897

>  <Formula> (424)
C4H6O4

>  <MolWeight> (424)
118.08804

>  <Item Name> (424)
Methylmalonate

>  <Catalog Number> (424)
S3683

>  <Synonyms> (424)
Isosuccinic Acid, NSC 25201, MMA

>  <Target> (424)
Others

>  <Form> (424)
free base

>  <URL> (424)
http://www.selleckchem.com/products/methylmalonate.html

>  <CAS Number> (424)
516-05-2

>  <ALogP> (424)
0.068

>  <HBA_Count> (424)
2

>  <HBD_Count> (424)
0

>  <Num_RotatableBonds> (424)
2

$$$$
S3719 Topiroxostat.cdx
csChFnd80/03021816142D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1727    3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    3.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433    1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3205    2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6239    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8331    0.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  6  7  2  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
  6 11  1  0  0  0  0
  3  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  3  0  0  0  0
 12 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5  4  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (425)
2908

>  <Formula> (425)
C13H8N6

>  <MolWeight> (425)
248.24282

>  <Item Name> (425)
Topiroxostat

>  <Catalog Number> (425)
S3719

>  <Synonyms> (425)
N/A

>  <Target> (425)
XOR

>  <Form> (425)
free base

>  <URL> (425)
http://www.selleckchem.com/products/topiroxostat.html

>  <CAS Number> (425)
577778-58-6

>  <ALogP> (425)
1.141

>  <HBA_Count> (425)
4

>  <HBD_Count> (425)
1

>  <Num_RotatableBonds> (425)
2

$$$$
S3720 Elafibranor.cdx
csChFnd80/03021816142D

 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> (426)
2909

>  <Formula> (426)
C22H24O4S

>  <MolWeight> (426)
384.48856

>  <Item Name> (426)
Elafibranor

>  <Catalog Number> (426)
S3720

>  <Synonyms> (426)
GFT505

>  <Target> (426)
PPAR¦Á,PPAR¦Ä

>  <Form> (426)
free base

>  <URL> (426)
http://www.selleckchem.com/products/elafibranor.html

>  <CAS Number> (426)
923978-27-2

>  <ALogP> (426)
5.477

>  <HBA_Count> (426)
3

>  <HBD_Count> (426)
0

>  <Num_RotatableBonds> (426)
7

$$$$
S3740 Selegiline HCl.cdx
csChFnd80/03021816142D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4269    3.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    4.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    4.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.9631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    4.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    1.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    2.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  1  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (427)
2914

>  <Formula> (427)
C13H18ClN

>  <MolWeight> (427)
223.74172

>  <Item Name> (427)
Selegiline HCl

>  <Catalog Number> (427)
S3740

>  <Synonyms> (427)
L-deprenyl HCl, L-Deprenalin HCl, (?)-selegiline HCl

>  <Target> (427)
MAO-B

>  <Form> (427)
hydrochloride

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

>  <CAS Number> (427)
14611-52-0

>  <ALogP> (427)
4.176

>  <HBA_Count> (427)
0

>  <HBD_Count> (427)
0

>  <Num_RotatableBonds> (427)
4

$$$$
S3734 Albiglutide.cdx
csChFnd80/03021816142D

234239  0  0  0  0  0  0  0  0999 V2000
    7.3981   63.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0354   63.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230   63.0748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8230   61.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105   63.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105   60.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0354   65.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1680   65.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7354   67.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3354   67.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9028   65.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   61.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603   60.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0354   60.9748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727   61.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8852   59.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727   58.8748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6727   57.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603   59.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8852   56.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0976   58.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3100   59.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3100   60.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5225   58.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603   55.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727   54.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603   56.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8852   55.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0976   53.2748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8852   52.5748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8852   51.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727   53.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727   50.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0976   54.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3100   52.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3100   48.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0976   49.0748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (428)
2939

>  <Formula> (428)
C148H224N40O45

>  <MolWeight> (428)
3283.60316

>  <Item Name> (428)
Albiglutide

>  <Catalog Number> (428)
S3734

>  <Synonyms> (428)
N/A

>  <Target> (428)
GLP-1R

>  <Form> (428)
free base

>  <URL> (428)
http://www.selleckchem.com/products/albiglutide.html

>  <CAS Number> (428)
782500-75-8

>  <ALogP> (428)
-19.687

>  <HBA_Count> (428)
36

>  <HBD_Count> (428)
44

>  <Num_RotatableBonds> (428)
109

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (429)
2953

>  <Formula> (429)
C26H45NO6S

>  <MolWeight> (429)
499.7036

>  <Item Name> (429)
Tauroursodeoxycholic Acid

>  <Catalog Number> (429)
S3654

>  <Synonyms> (429)
N/A

>  <Target> (429)
Others

>  <Form> (429)
free base

>  <URL> (429)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

>  <CAS Number> (429)
14605-22-2

>  <ALogP> (429)
2.997

>  <HBA_Count> (429)
1

>  <HBD_Count> (429)
3

>  <Num_RotatableBonds> (429)
7

$$$$
S4754 Betulin.cdx
csChFnd80/03021816142D

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M  END
>  <Mol_ID> (430)
2955

>  <Formula> (430)
C30H50O2

>  <MolWeight> (430)
442.7168

>  <Item Name> (430)
Betulin

>  <Catalog Number> (430)
S4754

>  <Synonyms> (430)
betulinol, betuline, betulinic alcohol

>  <Target> (430)
Others

>  <Form> (430)
free base

>  <URL> (430)
http://www.selleckchem.com/products/betulin.html

>  <CAS Number> (430)
473-98-3

>  <ALogP> (430)
6.312

>  <HBA_Count> (430)
0

>  <HBD_Count> (430)
2

>  <Num_RotatableBonds> (430)
2

$$$$
>  <Mol_ID> (431)
2956

>  <Item Name> (431)
Pramlintide Acetate

>  <Catalog Number> (431)
P1063

>  <Form> (431)
Acetate

>  <CAS Number> (431)
151126-32-8

$$$$
