untitled.cdx
csChFnd80/09011709582D

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Vismodegib (GDC-0449)

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Hedgehog, P-gp

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Free Base

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879085-55-9

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untitled.cdx

$$$$
Aprepitant.cdx
csChFnd80/09011709582D

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MK-0869, MK-869, L-754030, Emend

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Substance P

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Aprepitant.cdx

$$$$
Fulvestrant.cdx
csChFnd80/09011709582D

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>  <MolWeight> (3)
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>  <Item Name> (3)
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>  <Synonyms> (3)
N/A

>  <Target> (3)
Estrogen/progestogen Receptor

>  <Form> (3)
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>  <URL> (3)
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129453-61-8

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Fulvestrant.cdx

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/09011709582D

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   14.3352    3.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3218    3.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9594    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3017    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6640    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6741    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    1.8264    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  2  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 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 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C28H28ClNO4S

>  <MolWeight> (4)
510.04422

>  <Item Name> (4)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (4)
S1227

>  <Synonyms> (4)
Raloxifene Hydrochloride, keoxifene

>  <Target> (4)
Estrogen/progestogen Receptor

>  <Form> (4)
Hydrochloride

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

>  <CAS Number> (4)
82640-04-8

>  <ALogP> (4)
6.843

>  <HBA_Count> (4)
2

>  <HBD_Count> (4)
2

>  <Num_RotatableBonds> (4)
7

>  <Name> (4)
Evista (Raloxifene Hydrochloride).cdx

$$$$
Agomelatine.cdx
csChFnd80/09011709582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    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
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    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    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  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C15H17NO2

>  <MolWeight> (5)
243.30098

>  <Item Name> (5)
Agomelatine

>  <Catalog Number> (5)
S1243

>  <Synonyms> (5)
Valdoxan, Melitor, Thymanax

>  <Target> (5)
5-HT Receptor

>  <Form> (5)
Free Base

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

>  <CAS Number> (5)
138112-76-2

>  <ALogP> (5)
2.17

>  <HBA_Count> (5)
2

>  <HBD_Count> (5)
1

>  <Num_RotatableBonds> (5)
4

>  <Name> (5)
Agomelatine.cdx

$$$$
Dienogest.cdx
csChFnd80/09011709582D

 25 28  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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   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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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2674    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2816    7.9361    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
  1  4  1  0  0  0  0
  4  5  2  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
  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
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
  1 19  2  0  0  0  0
 12 20  1  1  0  0  0
 22 23  3  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C20H25NO2

>  <MolWeight> (6)
311.418

>  <Item Name> (6)
Dienogest

>  <Catalog Number> (6)
S1251

>  <Synonyms> (6)
Natazia

>  <Target> (6)
Estrogen/progestogen Receptor

>  <Form> (6)
Free Base

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

>  <CAS Number> (6)
65928-58-7

>  <ALogP> (6)
3.046

>  <HBA_Count> (6)
1

>  <HBD_Count> (6)
0

>  <Num_RotatableBonds> (6)
1

>  <Name> (6)
Dienogest.cdx

$$$$
prasugrel.cdx
csChFnd80/09011709582D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.0530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0530    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0530    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1530    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 23 24  2  0  0  0  0
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 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
  2 18  1  0  0  0  0
  1 26  2  0  0  0  0
M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C20H20FNO3S

>  <MolWeight> (7)
373.4411032

>  <Item Name> (7)
Prasugrel (Effient)

>  <Catalog Number> (7)
S1258

>  <Synonyms> (7)
Effient, Efient, Prasita

>  <Target> (7)
P2 Receptor

>  <Form> (7)
Free Base

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

>  <CAS Number> (7)
150322-43-3

>  <ALogP> (7)
3.801

>  <HBA_Count> (7)
3

>  <HBD_Count> (7)
0

>  <Num_RotatableBonds> (7)
6

>  <Name> (7)
prasugrel.cdx

$$$$
Ramelteon.cdx
csChFnd80/09011709582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.0404    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4653    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    2.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6197    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8242    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1889    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    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  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C16H21NO2

>  <MolWeight> (8)
259.34344

>  <Item Name> (8)
Ramelteon (TAK-375)

>  <Catalog Number> (8)
S1259

>  <Synonyms> (8)
Rozerem, TAK-375

>  <Target> (8)
MT Receptor

>  <Form> (8)
Free Base

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

>  <CAS Number> (8)
196597-26-9

>  <ALogP> (8)
2.826

>  <HBA_Count> (8)
2

>  <HBD_Count> (8)
1

>  <Num_RotatableBonds> (8)
4

>  <Name> (8)
Ramelteon.cdx

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/09011709582D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (9)
9

>  <Formula> (9)
C22H23ClF3N

>  <MolWeight> (9)
393.8729296

>  <Item Name> (9)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Catalog Number> (9)
S1260

>  <Synonyms> (9)
Mimpara, Sensipar

>  <Target> (9)
CaSR

>  <Form> (9)
Hydrochloride

>  <URL> (9)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

>  <CAS Number> (9)
364782-34-3

>  <ALogP> (9)
6.338

>  <HBA_Count> (9)
0

>  <HBD_Count> (9)
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>  <Num_RotatableBonds> (9)
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Cinacalcet Hydrochloride.cdx

$$$$
Amisulpride.cdx
csChFnd80/09011709582D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (10)
10

>  <Formula> (10)
C17H27N3O4S

>  <MolWeight> (10)
369.47898

>  <Item Name> (10)
Amisulpride

>  <Catalog Number> (10)
S1280

>  <Synonyms> (10)
Solian

>  <Target> (10)
Dopamine Receptor

>  <Form> (10)
Free Base

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

>  <CAS Number> (10)
71675-85-9

>  <ALogP> (10)
1.127

>  <HBA_Count> (10)
4

>  <HBD_Count> (10)
2

>  <Num_RotatableBonds> (10)
7

>  <Name> (10)
Amisulpride.cdx

$$$$
Aniracetam.cdx
csChFnd80/09011709582D

 16 17  0  0  0  0  0  0  0  0999 V2000
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 15  8  1  0  0  0  0
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M  END
>  <Mol_ID> (11)
11

>  <Formula> (11)
C12H13NO3

>  <MolWeight> (11)
219.23652

>  <Item Name> (11)
Aniracetam

>  <Catalog Number> (11)
S1281

>  <Synonyms> (11)
Draganon, Sarpul, Ampamet

>  <Target> (11)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (11)
Free Base

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

>  <CAS Number> (11)
72432-10-1

>  <ALogP> (11)
1.267

>  <HBA_Count> (11)
3

>  <HBD_Count> (11)
0

>  <Num_RotatableBonds> (11)
2

>  <Name> (11)
Aniracetam.cdx

$$$$
Asenapine maleate.cdx
csChFnd80/09011709582D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C21H20ClNO5

>  <MolWeight> (12)
401.8402

>  <Item Name> (12)
Asenapine maleate

>  <Catalog Number> (12)
S1283

>  <Synonyms> (12)
Saphris

>  <Target> (12)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (12)
Maleate

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

>  <CAS Number> (12)
65576-45-6, 135883-08-8 (Maleic acid)

>  <ALogP> (12)
0.883

>  <HBA_Count> (12)
3

>  <HBD_Count> (12)
0

>  <Num_RotatableBonds> (12)
2

>  <Name> (12)
Asenapine maleate.cdx

$$$$
Budesonide.cdx
csChFnd80/09011709582D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 32 34  1  0  0  0  0
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M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C25H34O6

>  <MolWeight> (13)
430.53386

>  <Item Name> (13)
Budesonide

>  <Catalog Number> (13)
S1286

>  <Synonyms> (13)
Rhinocort, Pulmicort , Entocort, Symbicort, Noex. Entocort EC

>  <Target> (13)
Glucocorticoid Receptor

>  <Form> (13)
Free Base

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

>  <CAS Number> (13)
51333-22-3

>  <ALogP> (13)
2.198

>  <HBA_Count> (13)
4

>  <HBD_Count> (13)
2

>  <Num_RotatableBonds> (13)
4

>  <Name> (13)
Budesonide.cdx

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C21H27Cl3N2O3

>  <MolWeight> (14)
461.80968

>  <Item Name> (14)
Cetirizine Dihydrochloride

>  <Catalog Number> (14)
S1291

>  <Synonyms> (14)
Zyrtec, Reactine

>  <Target> (14)
Histamine Receptor

>  <Form> (14)
Dihydrochloride

>  <URL> (14)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (14)
83881-52-1

>  <ALogP> (14)
1.217

>  <HBA_Count> (14)
2

>  <HBD_Count> (14)
0

>  <Num_RotatableBonds> (14)
8

>  <Name> (14)
CETIRIZINE DI HCL.cdx

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/09011709582D

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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C18H20O2

>  <MolWeight> (15)
268.3502

>  <Item Name> (15)
Diethylstilbestrol (Stilbestrol)

>  <Catalog Number> (15)
S1859

>  <Synonyms> (15)
diethylstilboestrol, DES, Stilbestrol, Agostilben

>  <Target> (15)
Estrogen/progestogen Receptor

>  <Form> (15)
Free Base

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

>  <CAS Number> (15)
56-53-1

>  <ALogP> (15)
5.137

>  <HBA_Count> (15)
0

>  <HBD_Count> (15)
2

>  <Num_RotatableBonds> (15)
4

>  <Name> (15)
DIETHYLSTILBESTROL (diethylstilbestrol).cdx

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/09011709582D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C17H22ClNO

>  <MolWeight> (16)
291.81568

>  <Item Name> (16)
Diphenhydramine HCl (Benadryl)

>  <Catalog Number> (16)
S1866

>  <Synonyms> (16)
Dimedrol

>  <Target> (16)
Histamine Receptor

>  <Form> (16)
Hydrochloride

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

>  <CAS Number> (16)
147-24-0

>  <ALogP> (16)
3.766

>  <HBA_Count> (16)
1

>  <HBD_Count> (16)
0

>  <Num_RotatableBonds> (16)
6

>  <Name> (16)
Diphenhydramine hydrochloride.cdx

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/09011709582D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C21H24ClNO

>  <MolWeight> (17)
341.87436

>  <Item Name> (17)
Dapoxetine hydrochloride (Priligy)

>  <Catalog Number> (17)
S1869

>  <Synonyms> (17)
Priligy, LY-210448 hydrochloride

>  <Target> (17)
5-HT Receptor

>  <Form> (17)
Hydrochloride

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

>  <CAS Number> (17)
129938-20-1

>  <ALogP> (17)
4.917

>  <HBA_Count> (17)
1

>  <HBD_Count> (17)
0

>  <Num_RotatableBonds> (17)
6

>  <Name> (17)
Dapoxetine hydrochloride.cdx

$$$$
Deflazacort.cdx
csChFnd80/09011709582D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C25H31NO6

>  <MolWeight> (18)
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>  <Item Name> (18)
Deflazacort (Calcort)

>  <Catalog Number> (18)
S1888

>  <Synonyms> (18)
Cortax, Decortil, Deflanil

>  <Target> (18)
Glucocorticoid Receptor

>  <Form> (18)
Free Base

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

>  <CAS Number> (18)
14484-47-0

>  <ALogP> (18)
1.67

>  <HBA_Count> (18)
6

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1

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4

>  <Name> (18)
Deflazacort.cdx

$$$$
Nizatidine.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C12H21N5O2S2

>  <MolWeight> (19)
331.45744

>  <Item Name> (19)
Nizatidine

>  <Catalog Number> (19)
S1890

>  <Synonyms> (19)
Axid

>  <Target> (19)
Histamine Receptor

>  <Form> (19)
Free Base

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

>  <CAS Number> (19)
76963-41-2

>  <ALogP> (19)
0.643

>  <HBA_Count> (19)
1

>  <HBD_Count> (19)
2

>  <Num_RotatableBonds> (19)
10

>  <Name> (19)
Nizatidine.cdx

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C24H29N5O3

>  <MolWeight> (20)
435.51876

>  <Item Name> (20)
Valsartan (Diovan)

>  <Catalog Number> (20)
S1894

>  <Synonyms> (20)
N/A

>  <Target> (20)
RAAS

>  <Form> (20)
Free Base

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

>  <CAS Number> (20)
137862-53-4

>  <ALogP> (20)
4.538

>  <HBA_Count> (20)
5

>  <HBD_Count> (20)
1

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10

>  <Name> (20)
VALSARTAN (valsartan).cdx

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C17H21ClN2O2

>  <MolWeight> (21)
320.81384

>  <Item Name> (21)
Tropisetron HCl

>  <Catalog Number> (21)
S1898

>  <Synonyms> (21)
Navoban

>  <Target> (21)
5-HT Receptor

>  <Form> (21)
Hydrochloride

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

>  <CAS Number> (21)
105826-92-4

>  <ALogP> (21)
2.366

>  <HBA_Count> (21)
3

>  <HBD_Count> (21)
0

>  <Num_RotatableBonds> (21)
3

>  <Name> (21)
Tropisetron hydrochloride.cdx

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C11H13N3O3S

>  <MolWeight> (22)
267.30422

>  <Item Name> (22)
Sulfisoxazole

>  <Catalog Number> (22)
S1916

>  <Synonyms> (22)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (22)
Antifection

>  <Form> (22)
Free Base

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

>  <CAS Number> (22)
127-69-5

>  <ALogP> (22)
0.918

>  <HBA_Count> (22)
4

>  <HBD_Count> (22)
2

>  <Num_RotatableBonds> (22)
3

>  <Name> (22)
GANTRISIN (sulfisoxazole).cdx

$$$$
HALDOL (haloperidol).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C21H23ClFNO2

>  <MolWeight> (23)
375.8642232

>  <Item Name> (23)
Haloperidol (Haldol)

>  <Catalog Number> (23)
S1920

>  <Synonyms> (23)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (23)
Dopamine Receptor

>  <Form> (23)
Free Base

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

>  <CAS Number> (23)
52-86-8

>  <ALogP> (23)
3.887

>  <HBA_Count> (23)
1

>  <HBD_Count> (23)
0

>  <Num_RotatableBonds> (23)
6

>  <Name> (23)
HALDOL (haloperidol).cdx

$$$$
Irsogladine.cdx
csChFnd80/09011709582D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C9H7Cl2N5

>  <MolWeight> (24)
256.09138

>  <Item Name> (24)
Irsogladine

>  <Catalog Number> (24)
S1929

>  <Synonyms> (24)
N/A

>  <Target> (24)
AChR,PDE

>  <Form> (24)
Free Base

>  <URL> (24)
http://www.selleckchem.com/products/Irsogladine-maleate.html

>  <CAS Number> (24)
57381-26-7

>  <ALogP> (24)
2.443

>  <HBA_Count> (24)
3

>  <HBD_Count> (24)
2

>  <Num_RotatableBonds> (24)
1

>  <Name> (24)
Irsogladine.cdx

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C21H27FO6

>  <MolWeight> (25)
394.4338832

>  <Item Name> (25)
Triamcinolone (Aristocort)

>  <Catalog Number> (25)
S1933

>  <Synonyms> (25)
Kenacort, Tri-Nasal, Triaderm, Azmacort, Trilone, Volon A, Tristoject, Fougera, Tricortone

>  <Target> (25)
Glucocorticoid Receptor

>  <Form> (25)
Free Base

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

>  <CAS Number> (25)
124-94-7

>  <ALogP> (25)
0.422

>  <HBA_Count> (25)
2

>  <HBD_Count> (25)
3

>  <Num_RotatableBonds> (25)
2

>  <Name> (25)
KENACORT (triamcinolone).cdx

$$$$
Medetomidine hcl.cdx
csChFnd80/09011709582D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 10  1  1  0  0  0  0
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M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C13H17ClN2

>  <MolWeight> (26)
236.74048

>  <Item Name> (26)
Medetomidine HCl

>  <Catalog Number> (26)
S3060

>  <Synonyms> (26)
N/A

>  <Target> (26)
Adrenergic Receptor

>  <Form> (26)
HCl

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

>  <CAS Number> (26)
86347-15-1

>  <ALogP> (26)
3.515

>  <HBA_Count> (26)
1

>  <HBD_Count> (26)
1

>  <Num_RotatableBonds> (26)
2

>  <Name> (26)
Medetomidine hcl.cdx

$$$$
Prucalopride.cdx
csChFnd80/09011709582D

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Androgen Receptor

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Megestrol Acetate.cdx

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ki16425.cdx
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LPA Receptor

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Cardura, Carduran

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Adrenergic Receptor

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C14H16N2O2

>  <MolWeight> (31)
244.28904

>  <Item Name> (31)
Etomidate

>  <Catalog Number> (31)
S1329

>  <Synonyms> (31)
Amidate

>  <Target> (31)
GABA Receptor

>  <Form> (31)
Free Base

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

>  <CAS Number> (31)
33125-97-2

>  <ALogP> (31)
2.379

>  <HBA_Count> (31)
3

>  <HBD_Count> (31)
0

>  <Num_RotatableBonds> (31)
5

>  <Name> (31)
Etomidate.cdx

$$$$
Flumazenil.cdx
csChFnd80/09011709582D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C15H14FN3O3

>  <MolWeight> (32)
303.2883632

>  <Item Name> (32)
Flumazenil

>  <Catalog Number> (32)
S1332

>  <Synonyms> (32)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (32)
GABA Receptor

>  <Form> (32)
Free Base

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

>  <CAS Number> (32)
78755-81-4

>  <ALogP> (32)
1.583

>  <HBA_Count> (32)
4

>  <HBD_Count> (32)
0

>  <Num_RotatableBonds> (32)
3

>  <Name> (32)
Flumazenil.cdx

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/09011709582D

 23 23  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
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  1  2  2  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C17H19ClF3NO

>  <MolWeight> (33)
345.7870696

>  <Item Name> (33)
Fluoxetine  HCl

>  <Catalog Number> (33)
S1333

>  <Synonyms> (33)
Prozac, Sarafem

>  <Target> (33)
5-HT Receptor

>  <Form> (33)
Hydrochloride

>  <URL> (33)
http://www.selleckchem.com/products/Fluoxetine-hydrochloride.html

>  <CAS Number> (33)
56296-78-7

>  <ALogP> (33)
4.415

>  <HBA_Count> (33)
1

>  <HBD_Count> (33)
1

>  <Num_RotatableBonds> (33)
7

>  <Name> (33)
Fluoxetine hydrochloride.cdx

$$$$
Ginkgolide B.cdx
csChFnd80/09011709582D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C20H24O10

>  <MolWeight> (34)
424.39856

>  <Item Name> (34)
Ginkgolide B

>  <Catalog Number> (34)
S1343

>  <Synonyms> (34)
BN 52021

>  <Target> (34)
PAFR

>  <Form> (34)
Free Base

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

>  <CAS Number> (34)
15291-77-7

>  <ALogP> (34)
-0.854

>  <HBA_Count> (34)
7

>  <HBD_Count> (34)
2

>  <Num_RotatableBonds> (34)
1

>  <Name> (34)
Ginkgolide B.cdx

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/09011709582D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C22H23ClN2O2

>  <MolWeight> (35)
382.88322

>  <Item Name> (35)
Loratadine

>  <Catalog Number> (35)
S1358

>  <Synonyms> (35)
Alavert, Claritin

>  <Target> (35)
Histamine Receptor

>  <Form> (35)
Free Base

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

>  <CAS Number> (35)
79794-75-5

>  <ALogP> (35)
5

>  <HBA_Count> (35)
3

>  <HBD_Count> (35)
0

>  <Num_RotatableBonds> (35)
2

>  <Name> (35)
Loratadine(Alavert, Claritin).cdx

$$$$
Gestodene.cdx
csChFnd80/09011709582D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C21H26O2

>  <MolWeight> (36)
310.42994

>  <Item Name> (36)
Gestodene

>  <Catalog Number> (36)
S1376

>  <Synonyms> (36)
N/A

>  <Target> (36)
Estrogen/progestogen Receptor

>  <Form> (36)
Free Base

>  <URL> (36)
http://www.selleckchem.com/products/Gestodene.html

>  <CAS Number> (36)
60282-87-3

>  <ALogP> (36)
4.462

>  <HBA_Count> (36)
1

>  <HBD_Count> (36)
0

>  <Num_RotatableBonds> (36)
1

>  <Name> (36)
Gestodene.cdx

$$$$
Drospirenone.cdx
csChFnd80/09011709582D

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    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 30  1  6  0  0  0
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 13 33  1  1  0  0  0
  5 34  1  1  0  0  0
M  END
>  <Mol_ID> (37)
37

>  <Formula> (37)
C24H30O3

>  <MolWeight> (37)
366.4932

>  <Item Name> (37)
Drospirenone

>  <Catalog Number> (37)
S1377

>  <Synonyms> (37)
Angeliq

>  <Target> (37)
Estrogen/progestogen Receptor

>  <Form> (37)
Free Base

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

>  <CAS Number> (37)
67392-87-4

>  <ALogP> (37)
3.383

>  <HBA_Count> (37)
3

>  <HBD_Count> (37)
0

>  <Num_RotatableBonds> (37)
0

>  <Name> (37)
Drospirenone.cdx

$$$$
Mianserin hydrochloride.cdx
csChFnd80/09011709582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2611    2.7824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.2523    5.0946    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
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 11  1  1  0  0  0  0
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 15  3  1  0  0  0  0
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 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C18H21ClN2

>  <MolWeight> (38)
300.82574

>  <Item Name> (38)
Mianserin hydrochloride

>  <Catalog Number> (38)
S1382

>  <Synonyms> (38)
Bolvidon, Norval, Tolvon

>  <Target> (38)
Histamine Receptor(HT receptor)

>  <Form> (38)
Hydrochloride

>  <URL> (38)
http://www.selleckchem.com/products/Mianserin-hydrochloride.html

>  <CAS Number> (38)
21535-47-7

>  <ALogP> (38)
4.088

>  <HBA_Count> (38)
0

>  <HBD_Count> (38)
0

>  <Num_RotatableBonds> (38)
0

>  <Name> (38)
Mianserin hydrochloride.cdx

$$$$
Mosapride citrate.cdx
csChFnd80/09011709582D

 42 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C27H33ClFN3O10

>  <MolWeight> (39)
614.0164232

>  <Item Name> (39)
Mosapride citrate

>  <Catalog Number> (39)
S1385

>  <Synonyms> (39)
TAK-370, AS-4370, Gasmot

>  <Target> (39)
5-HT Receptor

>  <Form> (39)
Citrate

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

>  <CAS Number> (39)
112885-42-4

>  <ALogP> (39)
-1.422

>  <HBA_Count> (39)
6

>  <HBD_Count> (39)
2

>  <Num_RotatableBonds> (39)
12

>  <Name> (39)
Mosapride citrate.cdx

$$$$
Naftopidil.cdx
csChFnd80/09011709582D

 31 32  0  0  0  0  0  0  0  0999 V2000
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    1.6470    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9324    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3275    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0275    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0275    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5227    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3227    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5251    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    3.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    3.0269    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
  2  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  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C24H30Cl2N2O3

>  <MolWeight> (40)
465.4126

>  <Item Name> (40)
Naftopidil Dihydrochloride

>  <Catalog Number> (40)
S1387

>  <Synonyms> (40)
Flivas, KT-611, Avishot

>  <Target> (40)
Adrenergic Receptor

>  <Form> (40)
Dihydrochloride

>  <URL> (40)
http://www.selleckchem.com/products/Naftopidil-Dihydrochloride.html

>  <CAS Number> (40)
57149-08-3

>  <ALogP> (40)
4.726

>  <HBA_Count> (40)
2

>  <HBD_Count> (40)
1

>  <Num_RotatableBonds> (40)
7

>  <Name> (40)
Naftopidil.cdx

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/09011709582D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    5.0174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3258    4.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    6.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098    5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888    5.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    7.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    7.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    5.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    2.1883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  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  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C18H20ClN3O

>  <MolWeight> (41)
329.8239

>  <Item Name> (41)
Ondansetron hydrochloride (Zofran)

>  <Catalog Number> (41)
S1390

>  <Synonyms> (41)
Ondemet, Emeset, Emetron

>  <Target> (41)
5-HT Receptor

>  <Form> (41)
Hydrochloride

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

>  <CAS Number> (41)
99614-01-4

>  <ALogP> (41)
3.016

>  <HBA_Count> (41)
2

>  <HBD_Count> (41)
0

>  <Num_RotatableBonds> (41)
2

>  <Name> (41)
Ondansetron hydrochloride.cdx

$$$$
Pizotifen malate.cdx
csChFnd80/09011709582D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    7.8884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    4.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 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 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (42)
42

>  <Formula> (42)
C23H27NO5S

>  <MolWeight> (42)
429.52918

>  <Item Name> (42)
Pizotifen malate

>  <Catalog Number> (42)
S1394

>  <Synonyms> (42)
Sandomigran, pizotyline

>  <Target> (42)
5-HT Receptor

>  <Form> (42)
Malate

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

>  <CAS Number> (42)
5189-11-7

>  <ALogP> (42)
0.292

>  <HBA_Count> (42)
2

>  <HBD_Count> (42)
1

>  <Num_RotatableBonds> (42)
3

>  <Name> (42)
Pizotifen malate.cdx

$$$$
Rocuronium bromide.cdx
csChFnd80/09011709582D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  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
    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  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2448    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4579    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    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
    9.6953    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    7.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    7.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5368    6.5177    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  1  0  0  0
  1 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 18  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C32H53BrN2O4

>  <MolWeight> (43)
609.67822

>  <Item Name> (43)
Rocuronium bromide

>  <Catalog Number> (43)
S1397

>  <Synonyms> (43)
Zemuron, Esmeron

>  <Target> (43)
AChR

>  <Form> (43)
Bromide

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

>  <CAS Number> (43)
119302-91-9

>  <ALogP> (43)
0.282

>  <HBA_Count> (43)
3

>  <HBD_Count> (43)
1

>  <Num_RotatableBonds> (43)
6

>  <Name> (43)
Rocuronium bromide.cdx

$$$$
Alfuzosin HCl.cdx
csChFnd80/09011709582D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4207    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.2545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4786    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4884    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9901    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9021    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 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
 16 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 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 22  1  0  0  0  0
M  END
>  <Mol_ID> (44)
44

>  <Formula> (44)
C19H28ClN5O4

>  <MolWeight> (44)
425.90972

>  <Item Name> (44)
Alfuzosin hydrochloride (Uroxatral)

>  <Catalog Number> (44)
S1409

>  <Synonyms> (44)
Uroxatral

>  <Target> (44)
Adrenergic Receptor

>  <Form> (44)
Hydrochloride

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

>  <CAS Number> (44)
81403-68-1

>  <ALogP> (44)
1.8

>  <HBA_Count> (44)
6

>  <HBD_Count> (44)
2

>  <Num_RotatableBonds> (44)
8

>  <Name> (44)
Alfuzosin HCl.cdx

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/09011709582D

 26 27  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 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    4.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    5.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  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
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  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
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C16H18ClNO6S2

>  <MolWeight> (45)
419.90022

>  <Item Name> (45)
Clopidogrel (Plavix)

>  <Catalog Number> (45)
S1415

>  <Synonyms> (45)
Iscover

>  <Target> (45)
P2 Receptor

>  <Form> (45)
Sulfate

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

>  <CAS Number> (45)
120202-66-6

>  <ALogP> (45)
3.128

>  <HBA_Count> (45)
2

>  <HBD_Count> (45)
0

>  <Num_RotatableBonds> (45)
4

>  <Name> (45)
Clopidogrel bisulfate.cdx

$$$$

csChFnd80/09011709582D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -6.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -5.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6539   -3.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0233   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7171   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -7.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -6.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -8.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -5.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9770   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1894   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6143   -7.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -9.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -5.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  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
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C18H27N3O6S

>  <MolWeight> (46)
413.48848

>  <Item Name> (46)
Sumatriptan succinate

>  <Catalog Number> (46)
S1432

>  <Synonyms> (46)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (46)
5-HT Receptor

>  <Form> (46)
Succinate

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

>  <CAS Number> (46)
103628-48-4

>  <ALogP> (46)
-1.958

>  <HBA_Count> (46)
4

>  <HBD_Count> (46)
2

>  <Num_RotatableBonds> (46)
9

$$$$
Tianeptine sodium salt.cdx
csChFnd80/09011709582D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.8404   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    8.4457    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2998    8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073   10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   11.2799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   11.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920    8.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245   12.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   12.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6521   11.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   11.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    8.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    7.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    6.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    4.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    2.3091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8964    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.4832    9.0707    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  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  1  1  0  0  0  0
  4  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  5  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  2  0  0  0  0
  1 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  2  1  0  0  0  0
  3 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C21H24ClN2NaO4S

>  <MolWeight> (47)
458.93403

>  <Item Name> (47)
Tianeptine sodium

>  <Catalog Number> (47)
S1436

>  <Synonyms> (47)
Stablon, Coaxil, Tatinol

>  <Target> (47)
5-HT Receptor

>  <Form> (47)
Sodium Salt

>  <URL> (47)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

>  <CAS Number> (47)
30123-17-2

>  <ALogP> (47)
2.453

>  <HBA_Count> (47)
2

>  <HBD_Count> (47)
1

>  <Num_RotatableBonds> (47)
8

>  <Name> (47)
Tianeptine sodium salt.cdx

$$$$
Topiramate.cdx
csChFnd80/09011709582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C12H21NO8S

>  <MolWeight> (48)
339.36204

>  <Item Name> (48)
Topiramate

>  <Catalog Number> (48)
S1438

>  <Synonyms> (48)
Topamax

>  <Target> (48)
Carbonic Anhydrase

>  <Form> (48)
Free Base

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

>  <CAS Number> (48)
97240-79-4

>  <ALogP> (48)
-1.932

>  <HBA_Count> (48)
6

>  <HBD_Count> (48)
1

>  <Num_RotatableBonds> (48)
3

>  <Name> (48)
Topiramate.cdx

$$$$
Tranilast.cdx
csChFnd80/09011709582D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C18H17NO5

>  <MolWeight> (49)
327.33128

>  <Item Name> (49)
Tranilast (SB 252218)

>  <Catalog Number> (49)
S1439

>  <Synonyms> (49)
Rizaben, MK 341, Tranpro

>  <Target> (49)
Immunology & Inflammation related

>  <Form> (49)
Free Base

>  <URL> (49)
http://www.selleckchem.com/products/Tranilast.html

>  <CAS Number> (49)
53902-12-8
53902-12-8

>  <ALogP> (49)
2.679

>  <HBA_Count> (49)
4

>  <HBD_Count> (49)
1

>  <Num_RotatableBonds> (49)
6

>  <Name> (49)
Tranilast.cdx

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C17H28ClNO2

>  <MolWeight> (50)
313.86272

>  <Item Name> (50)
Venlafaxine HCl

>  <Catalog Number> (50)
S1441

>  <Synonyms> (50)
Effexor, Efexor

>  <Target> (50)
5-HT Receptor

>  <Form> (50)
Hydrochloride

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

>  <CAS Number> (50)
99300-78-4

>  <ALogP> (50)
3.404

>  <HBA_Count> (50)
1

>  <HBD_Count> (50)
0

>  <Num_RotatableBonds> (50)
5

>  <Name> (50)
Venlafaxine hydrochloride.cdx

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/09011709582D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C21H22Cl2N4OS

>  <MolWeight> (51)
449.39658

>  <Item Name> (51)
Ziprasidone hydrochloride

>  <Catalog Number> (51)
S1444

>  <Synonyms> (51)
Geodon, Zeldox

>  <Target> (51)
5-HT Receptor,Dopamine Receptor

>  <Form> (51)
Hydrochloride

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

>  <CAS Number> (51)
122883-93-6

>  <ALogP> (51)
4.641

>  <HBA_Count> (51)
2

>  <HBD_Count> (51)
1

>  <Num_RotatableBonds> (51)
4

>  <Name> (51)
Ziprasidone hydrochloride.cdx

$$$$
untitled.cdx
csChFnd80/09011709582D

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 14 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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 29 30  1  0  0  0  0
 23 29  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C19H16N6O4S

>  <MolWeight> (52)
424.43314

>  <Item Name> (52)
Zibotentan (ZD4054)

>  <Catalog Number> (52)
S1456

>  <Synonyms> (52)
N/A

>  <Target> (52)
ETA Receptor

>  <Form> (52)
Free Base

>  <URL> (52)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

>  <CAS Number> (52)
186497-07-4

>  <ALogP> (52)
1.456

>  <HBA_Count> (52)
9

>  <HBD_Count> (52)
1

>  <Num_RotatableBonds> (52)
6

>  <Name> (52)
untitled.cdx

$$$$
Iloperidone.cdx
csChFnd80/09011709582D

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.8900    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    8.1773    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C24H27FN2O4

>  <MolWeight> (53)
426.4805832

>  <Item Name> (53)
Iloperidone (Fanapt)

>  <Catalog Number> (53)
S1483

>  <Synonyms> (53)
Fanapta, Zomaril

>  <Target> (53)
5-HT Receptor

>  <Form> (53)
Free Base

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

>  <CAS Number> (53)
133454-47-4

>  <ALogP> (53)
4.016

>  <HBA_Count> (53)
5

>  <HBD_Count> (53)
0

>  <Num_RotatableBonds> (53)
8

>  <Name> (53)
Iloperidone.cdx

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/09011709582D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6288    3.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2370    5.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064    5.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    7.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    8.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5334    9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5913    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
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 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C17H26ClN3O2S

>  <MolWeight> (54)
371.92524

>  <Item Name> (54)
Naratriptan HCl

>  <Catalog Number> (54)
S1488

>  <Synonyms> (54)
Amerge, Naramig

>  <Target> (54)
5-HT Receptor

>  <Form> (54)
Hydrochloride

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

>  <CAS Number> (54)
143388-64-1

>  <ALogP> (54)
2.435

>  <HBA_Count> (54)
2

>  <HBD_Count> (54)
2

>  <Num_RotatableBonds> (54)
5

>  <Name> (54)
Naratriptan Hydrochloride.cdx

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/09011709582D

 30 33  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
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   10.3118    6.3460    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
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 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
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 18 13  1  0  0  0  0
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 13 25  1  1  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C22H29FO5

>  <MolWeight> (55)
392.4610632

>  <Item Name> (55)
Betamethasone (Celestone)

>  <Catalog Number> (55)
S1500

>  <Synonyms> (55)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470

>  <Target> (55)
Glucocorticoid Receptor

>  <Form> (55)
Free Base

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

>  <CAS Number> (55)
378-44-9

>  <ALogP> (55)
1.708

>  <HBA_Count> (55)
2

>  <HBD_Count> (55)
2

>  <Num_RotatableBonds> (55)
2

>  <Name> (55)
CELESTONE (betamethasone).cdx

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/09011709582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   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  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  5  1  0  0  0  0
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M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C10H14N4O4

>  <MolWeight> (56)
254.24256

>  <Item Name> (56)
Dyphylline (Dilor)

>  <Catalog Number> (56)
S1504

>  <Synonyms> (56)
Neothylline, Lufyllin, diprophylline

>  <Target> (56)
PDE

>  <Form> (56)
Free Base

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

>  <CAS Number> (56)
479-18-5

>  <ALogP> (56)
-1.151

>  <HBA_Count> (56)
3

>  <HBD_Count> (56)
2

>  <Num_RotatableBonds> (56)
3

>  <Name> (56)
NEOTHYLLINE (dyphylline).cdx

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/09011709582D

 33 36  0  0  0  0  0  0  0  0999 V2000
   11.6251    3.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (57)
57

>  <Formula> (57)
C28H31BrN2O2

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Darifenacin HBr

>  <Catalog Number> (57)
S3144

>  <Synonyms> (57)
N/A

>  <Target> (57)
AChR

>  <Form> (57)
HBr

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

>  <CAS Number> (57)
133099-07-7

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5.048

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Darifenacin hydrobromide.cdx

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (58)
58

>  <Formula> (58)
C16H22ClN3

>  <MolWeight> (58)
291.81898

>  <Item Name> (58)
Tripelennamine HCl

>  <Catalog Number> (58)
S3146

>  <Synonyms> (58)
N/A

>  <Target> (58)
Histamine Receptor

>  <Form> (58)
HCl

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

>  <CAS Number> (58)
154-69-8

>  <ALogP> (58)
3.484

>  <HBA_Count> (58)
1

>  <HBD_Count> (58)
0

>  <Num_RotatableBonds> (58)
6

>  <Name> (58)
Tripelennamine hydrochloride.cdx

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C21H25ClO6

>  <MolWeight> (59)
408.8726

>  <Item Name> (59)
Dapagliflozin

>  <Catalog Number> (59)
S1548

>  <Synonyms> (59)
BMS-512148

>  <Target> (59)
SGLT

>  <Form> (59)
Free Base

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

>  <CAS Number> (59)
461432-26-8

>  <ALogP> (59)
2.409

>  <HBA_Count> (59)
2

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4

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6

>  <Name> (59)
Dapagliflozin (BMS-512148).cdx

$$$$
Azelastine hydrochloride.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (60)
60

>  <Formula> (60)
C22H25Cl2N3O

>  <MolWeight> (60)
418.3594

>  <Item Name> (60)
Azelastine hydrochloride (Astelin)

>  <Catalog Number> (60)
S2552

>  <Synonyms> (60)
Allergodil, Rhinolast, Astelin, Optilas, Optivar

>  <Target> (60)
Histamine Receptor

>  <Form> (60)
Hydrochloride

>  <URL> (60)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

>  <CAS Number> (60)
79307-93-0

>  <ALogP> (60)
4.476

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2

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0

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3

>  <Name> (60)
Azelastine hydrochloride.cdx

$$$$
Candesartan.cdx
csChFnd80/09011709582D

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 12  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 20 24  1  0  0  0  0
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 27 21  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C24H20N6O3

>  <MolWeight> (61)
440.454

>  <Item Name> (61)
Candesartan (Atacand)

>  <Catalog Number> (61)
S1578

>  <Synonyms> (61)
Atacand, Blopress, Amias, Ratacand

>  <Target> (61)
RAAS

>  <Form> (61)
Free Base

>  <URL> (61)
http://www.selleckchem.com/products/Candesartan(Atacand).html

>  <CAS Number> (61)
139481-59-7

>  <ALogP> (61)
4.626

>  <HBA_Count> (61)
6

>  <HBD_Count> (61)
1

>  <Num_RotatableBonds> (61)
7

>  <Name> (61)
Candesartan.cdx

$$$$
Altrenogest.cdx
csChFnd80/09011709582D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C21H26O2

>  <MolWeight> (62)
310.42994

>  <Item Name> (62)
Altrenogest

>  <Catalog Number> (62)
S3167

>  <Synonyms> (62)
N/A

>  <Target> (62)
Estrogen/progestogen Receptor

>  <Form> (62)
Free Base

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

>  <CAS Number> (62)
850-52-2

>  <ALogP> (62)
3.561

>  <HBA_Count> (62)
1

>  <HBD_Count> (62)
0

>  <Num_RotatableBonds> (62)
2

>  <Name> (62)
Altrenogest.cdx

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/09011709582D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C22H25N5O2

>  <MolWeight> (63)
391.4662

>  <Item Name> (63)
Rizatriptan Benzoate (Maxalt)

>  <Catalog Number> (63)
S1607

>  <Synonyms> (63)
MK-462, Maxalt

>  <Target> (63)
NULL

>  <Form> (63)
Benzoate

>  <URL> (63)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

>  <CAS Number> (63)
145202-66-0

>  <ALogP> (63)
0.492

>  <HBA_Count> (63)
3

>  <HBD_Count> (63)
1

>  <Num_RotatableBonds> (63)
6

>  <Name> (63)
MAXALT (rizatriptan benzoate).cdx

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/09011709582D

 14 13  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (64)
64

>  <Formula> (64)
C9H13BrN2O2

>  <MolWeight> (64)
261.11572

>  <Item Name> (64)
Pyridostigmine Bromide (Mestinon)

>  <Catalog Number> (64)
S1608

>  <Synonyms> (64)
Mestinon, Regonol

>  <Target> (64)
AChR

>  <Form> (64)
Bromide

>  <URL> (64)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

>  <CAS Number> (64)
101-26-8

>  <ALogP> (64)
-1.014

>  <HBA_Count> (64)
2

>  <HBD_Count> (64)
0

>  <Num_RotatableBonds> (64)
2

>  <Name> (64)
MESTINON (pyridostigmine bromide).cdx

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/09011709582D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C29H35NO2

>  <MolWeight> (65)
429.5937

>  <Item Name> (65)
Mifepristone (Mifeprex)

>  <Catalog Number> (65)
S2606

>  <Synonyms> (65)
RU-486, Mifegyne

>  <Target> (65)
Estrogen/progestogen Receptor

>  <Form> (65)
Free Base

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

>  <CAS Number> (65)
84371-65-3

>  <ALogP> (65)
5.655

>  <HBA_Count> (65)
1

>  <HBD_Count> (65)
0

>  <Num_RotatableBonds> (65)
3

>  <Name> (65)
MIFEPREX (mifepristone).cdx

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/09011709582D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C23H27FN4O2

>  <MolWeight> (66)
410.4844832

>  <Item Name> (66)
Risperidone (Risperdal)

>  <Catalog Number> (66)
S1615

>  <Synonyms> (66)
R 64 766, Risperdal

>  <Target> (66)
5-HT Receptor

>  <Form> (66)
Free Base

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

>  <CAS Number> (66)
106266-06-2

>  <ALogP> (66)
3.317

>  <HBA_Count> (66)
4

>  <HBD_Count> (66)
0

>  <Num_RotatableBonds> (66)
4

>  <Name> (66)
RISPERIDONE (risperidone).cdx

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/09011709582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C5H9NO3S

>  <MolWeight> (67)
163.19486

>  <Item Name> (67)
Acetylcysteine

>  <Catalog Number> (67)
S1623

>  <Synonyms> (67)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (67)
AChR

>  <Form> (67)
Free Base

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

>  <CAS Number> (67)
616-91-1

>  <ALogP> (67)
-0.578

>  <HBA_Count> (67)
2

>  <HBD_Count> (67)
1

>  <Num_RotatableBonds> (67)
3

>  <Name> (67)
ACETADOTE (acetylcysteine).cdx

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/09011709582D

 25 28  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
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    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
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M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C20H24O2

>  <MolWeight> (68)
296.40336

>  <Item Name> (68)
Ethinyl Estradiol

>  <Catalog Number> (68)
S1625

>  <Synonyms> (68)
Ethynylestradiol

>  <Target> (68)
Estrogen/progestogen Receptor

>  <Form> (68)
Free Base

>  <URL> (68)
http://www.selleckchem.com/products/Ethinyl-Estradiol.html

>  <CAS Number> (68)
57-63-6

>  <ALogP> (68)
4.886

>  <HBA_Count> (68)
0

>  <HBD_Count> (68)
1

>  <Num_RotatableBonds> (68)
0

>  <Name> (68)
ALESSE (ethinyl estradiol).cdx

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/09011709582D

 33 37  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> (69)
69

>  <Formula> (69)
C24H31FO6

>  <MolWeight> (69)
434.4977432

>  <Item Name> (69)
Triamcinolone Acetonide

>  <Catalog Number> (69)
S1628

>  <Synonyms> (69)
Azmacort

>  <Target> (69)
Glucocorticoid Receptor

>  <Form> (69)
Free Base

>  <URL> (69)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

>  <CAS Number> (69)
76-25-5

>  <ALogP> (69)
1.157

>  <HBA_Count> (69)
4

>  <HBD_Count> (69)
2

>  <Num_RotatableBonds> (69)
2

>  <Name> (69)
ALLERNAZE (triamcinolone acetonide).cdx

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/09011709582D

 10 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (70)
70

>  <Formula> (70)
C5H4N4O

>  <MolWeight> (70)
136.11146

>  <Item Name> (70)
Allopurinol (Zyloprim)

>  <Catalog Number> (70)
S1630

>  <Synonyms> (70)
Aloprim

>  <Target> (70)
Others

>  <Form> (70)
Free Base

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

>  <CAS Number> (70)
315-30-0

>  <ALogP> (70)
-2.125

>  <HBA_Count> (70)
3

>  <HBD_Count> (70)
2

>  <Num_RotatableBonds> (70)
0

>  <Name> (70)
ALLOPURINOL (allopurinol).cdx

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/09011709582D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
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M  END
>  <Mol_ID> (71)
71

>  <Formula> (71)
C31H33N3O6S

>  <MolWeight> (71)
575.67522

>  <Item Name> (71)
Zafirlukast (Accolate)

>  <Catalog Number> (71)
S1633

>  <Synonyms> (71)
Accolate, Accoleit, Vanticon

>  <Target> (71)
LTR

>  <Form> (71)
Free Base

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

>  <CAS Number> (71)
107753-78-6

>  <ALogP> (71)
6.299

>  <HBA_Count> (71)
6

>  <HBD_Count> (71)
2

>  <Num_RotatableBonds> (71)
9

>  <Name> (71)
ACCOLATE (zafirlukast).cdx

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/09011709582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (72)
72

>  <Formula> (72)
C16H21N3O2

>  <MolWeight> (72)
287.35684

>  <Item Name> (72)
Zolmitriptan (Zomig)

>  <Catalog Number> (72)
S1649

>  <Synonyms> (72)
Zomig, Zomigon, AscoTopand, Zomigoro

>  <Target> (72)
5-HT Receptor

>  <Form> (72)
Free Base

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

>  <CAS Number> (72)
139264-17-8

>  <ALogP> (72)
2.457

>  <HBA_Count> (72)
2

>  <HBD_Count> (72)
2

>  <Num_RotatableBonds> (72)
5

>  <Name> (72)
ZOMIG (zolmitriptan).cdx

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/09011709582D

 23 26  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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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C18H22O2

>  <MolWeight> (73)
270.36608

>  <Item Name> (73)
Estrone

>  <Catalog Number> (73)
S1665

>  <Synonyms> (73)
Oestrone

>  <Target> (73)
Estrogen/progestogen Receptor

>  <Form> (73)
Free Base

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

>  <CAS Number> (73)
53-16-7

>  <ALogP> (73)
3.938

>  <HBA_Count> (73)
1

>  <HBD_Count> (73)
1

>  <Num_RotatableBonds> (73)
0

>  <Name> (73)
ESTROGENIC SUBSTANCE (estrone).cdx

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/09011709582D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C24H31ClO7

>  <MolWeight> (74)
466.95174

>  <Item Name> (74)
Loteprednol etabonate

>  <Catalog Number> (74)
S1669

>  <Synonyms> (74)
Alrex, Lotemax

>  <Target> (74)
Glucocorticoid Receptor

>  <Form> (74)
Free Base

>  <URL> (74)
http://www.selleckchem.com/products/Loteprednol-etabonate.html

>  <CAS Number> (74)
82034-46-6

>  <ALogP> (74)
3.865

>  <HBA_Count> (74)
6

>  <HBD_Count> (74)
1

>  <Num_RotatableBonds> (74)
7

>  <Name> (74)
ALREX (loteprednol etabonate).cdx

$$$$
Pregnenolone.cdx
csChFnd80/09011709582D

 26 29  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  1  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
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  2  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
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
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 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C21H32O2

>  <MolWeight> (75)
316.47758

>  <Item Name> (75)
Pregnenolone

>  <Catalog Number> (75)
S1914

>  <Synonyms> (75)
N/A

>  <Target> (75)
Estrogen/progestogen Receptor

>  <Form> (75)
Free Base

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

>  <CAS Number> (75)
145-13-1

>  <ALogP> (75)
3.624

>  <HBA_Count> (75)
1

>  <HBD_Count> (75)
1

>  <Num_RotatableBonds> (75)
1

>  <Name> (75)
Pregnenolone.cdx

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/09011709582D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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  2  9  1  0  0  0  0
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 18 21  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C20H30BrNO3

>  <MolWeight> (76)
412.3611

>  <Item Name> (76)
Ipratropium bromide

>  <Catalog Number> (76)
S1683

>  <Synonyms> (76)
Atrovent, Apovent, Aerovent

>  <Target> (76)
AChR

>  <Form> (76)
Bromide

>  <URL> (76)
http://www.selleckchem.com/products/Ipratropium-bromide.html

>  <CAS Number> (76)
22254-24-6

>  <ALogP> (76)
-1.326

>  <HBA_Count> (76)
2

>  <HBD_Count> (76)
1

>  <Num_RotatableBonds> (76)
6

>  <Name> (76)
ATROVENT HFA (ipratropium bromide).cdx

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/09011709582D

 30 33  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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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C22H28O5

>  <MolWeight> (77)
372.45472

>  <Item Name> (77)
Betapar (Meprednisone)

>  <Catalog Number> (77)
S1689

>  <Synonyms> (77)
Betanisona

>  <Target> (77)
Glucocorticoid Receptor

>  <Form> (77)
Free Base

>  <URL> (77)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

>  <CAS Number> (77)
1247-42-3

>  <ALogP> (77)
1.536

>  <HBA_Count> (77)
3

>  <HBD_Count> (77)
1

>  <Num_RotatableBonds> (77)
2

>  <Name> (77)
BETAPAR (meprednisone).cdx

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/09011709582D

 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
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 10  5  1  0  0  0  0
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 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C21H30O5

>  <MolWeight> (78)
362.4599

>  <Item Name> (78)
Hydrocortisone (Cortisol)

>  <Catalog Number> (78)
S1696

>  <Synonyms> (78)
Cortisol

>  <Target> (78)
Glucocorticoid Receptor

>  <Form> (78)
Free Base

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

>  <CAS Number> (78)
50-23-7

>  <ALogP> (78)
1.283

>  <HBA_Count> (78)
2

>  <HBD_Count> (78)
2

>  <Num_RotatableBonds> (78)
2

>  <Name> (78)
CETACORT (hydrocortisone).cdx

$$$$
DESOWEN (desonide).cdx
csChFnd80/09011709582D

 34 38  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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    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  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  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
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   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
    3.6373    4.8976    0.0000 O   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
   10.1248    2.2876    0.0000 H   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
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    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
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 10  5  1  0  0  0  0
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 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
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 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C24H32O6

>  <MolWeight> (79)
416.50728

>  <Item Name> (79)
Desonide

>  <Catalog Number> (79)
S1701

>  <Synonyms> (79)
Locapred, Topifug, Tridesilon

>  <Target> (79)
Glucocorticoid Receptor

>  <Form> (79)
Free Base

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

>  <CAS Number> (79)
638-94-8

>  <ALogP> (79)
1.028

>  <HBA_Count> (79)
4

>  <HBD_Count> (79)
2

>  <Num_RotatableBonds> (79)
2

>  <Name> (79)
DESOWEN (desonide).cdx

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/09011709582D

 26 29  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
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    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
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    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4162    5.5875    0.0000 C   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
   10.3853    6.3218    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  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
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (80)
80

>  <Formula> (80)
C21H30O2

>  <MolWeight> (80)
314.4617

>  <Item Name> (80)
Progesterone (Prometrium)

>  <Catalog Number> (80)
S1705

>  <Synonyms> (80)
Prometrium, Agolutin, Corlutin

>  <Target> (80)
Estrogen/progestogen Receptor

>  <Form> (80)
Free Base

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

>  <CAS Number> (80)
57-83-0

>  <ALogP> (80)
3.86

>  <HBA_Count> (80)
2

>  <HBD_Count> (80)
0

>  <Num_RotatableBonds> (80)
1

>  <Name> (80)
ENDOMETRIN (progesterone).cdx

$$$$
estradiol.cdx
csChFnd80/09011709582D

 23 26  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
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    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    1.4000    0.0000 H   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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  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  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
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 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (81)
81

>  <Formula> (81)
C18H24O2

>  <MolWeight> (81)
272.38196

>  <Item Name> (81)
Estradiol

>  <Catalog Number> (81)
S1709

>  <Synonyms> (81)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol

>  <Target> (81)
Estrogen/progestogen Receptor

>  <Form> (81)
Free Base

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

>  <CAS Number> (81)
50-28-2

>  <ALogP> (81)
3.838

>  <HBA_Count> (81)
0

>  <HBD_Count> (81)
2

>  <Num_RotatableBonds> (81)
0

>  <Name> (81)
estradiol.cdx

$$$$
Levonorgestrel.cdx
csChFnd80/09011709582D

 27 30  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
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    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (82)
82

>  <Formula> (82)
C21H28O2

>  <MolWeight> (82)
312.44582

>  <Item Name> (82)
Levonorgestrel (Levonelle)

>  <Catalog Number> (82)
S1727

>  <Synonyms> (82)
Levonelle, D-Norgestrel, Levonova

>  <Target> (82)
Estrogen/progestogen Receptor

>  <Form> (82)
Free Base

>  <URL> (82)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

>  <CAS Number> (82)
797-63-7

>  <ALogP> (82)
4.771

>  <HBA_Count> (82)
1

>  <HBD_Count> (82)
0

>  <Num_RotatableBonds> (82)
1

>  <Name> (82)
Levonorgestrel.cdx

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/09011709582D

 30 33  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
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    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  2  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  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (83)
83

>  <Formula> (83)
C22H30O5

>  <MolWeight> (83)
374.4706

>  <Item Name> (83)
Methylprednisolone

>  <Catalog Number> (83)
S1733

>  <Synonyms> (83)
Medrol, Solu-Medrol, Medrone

>  <Target> (83)
Glucocorticoid Receptor

>  <Form> (83)
Free Base

>  <URL> (83)
http://www.selleckchem.com/products/Methylprednisolone.html

>  <CAS Number> (83)
83-43-2

>  <ALogP> (83)
1.512

>  <HBA_Count> (83)
2

>  <HBD_Count> (83)
2

>  <Num_RotatableBonds> (83)
2

>  <Name> (83)
MEDROL (methylprednisolone).cdx

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (84)
84

>  <Formula> (84)
C33H30N4O2

>  <MolWeight> (84)
514.6169

>  <Item Name> (84)
Telmisartan (Micardis)

>  <Catalog Number> (84)
S1738

>  <Synonyms> (84)
Targit

>  <Target> (84)
RAAS

>  <Form> (84)
Free Base

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

>  <CAS Number> (84)
144701-48-4

>  <ALogP> (84)
7.799

>  <HBA_Count> (84)
3

>  <HBD_Count> (84)
0

>  <Num_RotatableBonds> (84)
7

>  <Name> (84)
MICARDIS (telmisartan).cdx

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C22H31NO3

>  <MolWeight> (85)
357.48644

>  <Item Name> (85)
Oxybutynin (Ditropan)

>  <Catalog Number> (85)
S1754

>  <Synonyms> (85)
Ditropan, Lyrinel XL, Oxytrol

>  <Target> (85)
AChR

>  <Form> (85)
Free Base

>  <URL> (85)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

>  <CAS Number> (85)
5633-20-5

>  <ALogP> (85)
4.646

>  <HBA_Count> (85)
2

>  <HBD_Count> (85)
0

>  <Num_RotatableBonds> (85)
10

>  <Name> (85)
OXYTROL (oxybutynin).cdx

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C46H54N6O8S2

>  <MolWeight> (86)
883.08636

>  <Item Name> (86)
Quetiapine fumarate (Seroquel)

>  <Catalog Number> (86)
S1763

>  <Synonyms> (86)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR

>  <Target> (86)
Dopamine Receptor

>  <Form> (86)
Fumarate

>  <URL> (86)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

>  <CAS Number> (86)
111974-72-2

>  <ALogP> (86)
-0.718

>  <HBA_Count> (86)
6

>  <HBD_Count> (86)
2

>  <Num_RotatableBonds> (86)
14

>  <Name> (86)
QUETIAPINE FUMARATE (quetiapine fumarate).cdx

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/09011709582D

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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C18H18ClNS

>  <MolWeight> (87)
315.86022

>  <Item Name> (87)
Chlorprothixene

>  <Catalog Number> (87)
S1771

>  <Synonyms> (87)
Cloxan, Taractan, Truxal

>  <Target> (87)
Dopamine Receptor

>  <Form> (87)
Free Base

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

>  <CAS Number> (87)
113-59-7

>  <ALogP> (87)
5.123

>  <HBA_Count> (87)
0

>  <HBD_Count> (87)
0

>  <Num_RotatableBonds> (87)
3

>  <Name> (87)
TARACTAN (chlorprothixene).cdx

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/09011709582D

 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
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M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C13H23ClN4O3S

>  <MolWeight> (88)
350.86472

>  <Item Name> (88)
Ranitidine Hydrochloride

>  <Catalog Number> (88)
S1801

>  <Synonyms> (88)
Azantac

>  <Target> (88)
NULL

>  <Form> (88)
Hydrochloride

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

>  <CAS Number> (88)
66357-59-3

>  <ALogP> (88)
1.421

>  <HBA_Count> (88)
1

>  <HBD_Count> (88)
2

>  <Num_RotatableBonds> (88)
10

>  <Name> (88)
RANITIDINE (ranitidine).cdx

$$$$
Azatadine dimaleate.cdx
csChFnd80/09011709582D

 38 39  0  0  0  0  0  0  0  0999 V2000
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M  CFW  26 B_NG_STER 3
M  CFW  33 B_NG_STER 3
M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C28H30N2O8

>  <MolWeight> (89)
522.5464

>  <Item Name> (89)
Azatadine maleate

>  <Catalog Number> (89)
S3186

>  <Synonyms> (89)
N/A

>  <Target> (89)
Histamine Receptor

>  <Form> (89)
Maleate

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

>  <CAS Number> (89)
3978-86-7

>  <ALogP> (89)
1.128

>  <HBA_Count> (89)
5

>  <HBD_Count> (89)
0

>  <Num_RotatableBonds> (89)
4

>  <Name> (89)
Azatadine dimaleate.cdx

$$$$
CTEP.cdx
csChFnd80/09011709582D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.2656    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (90)
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>  <Formula> (90)
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S2861

>  <Target> (90)
GluR

>  <Form> (90)
Free Base

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

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871362-31-1

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CTEP.cdx

$$$$
cimetidine.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (91)
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>  <Formula> (91)
C10H16N6S

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Cimetidine (Tagamet)

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Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

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NULL

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Free Base

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

>  <CAS Number> (91)
51481-61-9

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0.007

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cimetidine.cdx

$$$$
clemastine fumarate.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (92)
92

>  <Formula> (92)
C25H30ClNO5

>  <MolWeight> (92)
459.9624

>  <Item Name> (92)
Clemastine Fumarate

>  <Catalog Number> (92)
S1847

>  <Synonyms> (92)
Tavist, Agasten

>  <Target> (92)
Histamine Receptor

>  <Form> (92)
Fumarate

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

>  <CAS Number> (92)
14976-57-9

>  <ALogP> (92)
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>  <Name> (92)
clemastine fumarate.cdx

$$$$
Daidzein.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (93)
93

>  <Formula> (93)
C15H10O4

>  <MolWeight> (93)
254.2375

>  <Item Name> (93)
Daidzein

>  <Catalog Number> (93)
S1849

>  <Synonyms> (93)
N/A

>  <Target> (93)
Others

>  <Form> (93)
Free Base

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

>  <CAS Number> (93)
486-66-8

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1

>  <Name> (93)
Daidzein.cdx

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/09011709582D

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>  <Mol_ID> (94)
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>  <Formula> (94)
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>  <MolWeight> (94)
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>  <Item Name> (94)
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Glioten, Renitec

>  <Target> (94)
Opioid Receptor

>  <Form> (94)
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>  <URL> (94)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

>  <CAS Number> (94)
76095-16-4

>  <ALogP> (94)
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LEXXEL (enalapril maleate).cdx

$$$$
Nefiracetam.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (95)
95

>  <Formula> (95)
C14H18N2O2

>  <MolWeight> (95)
246.30492

>  <Item Name> (95)
Nefiracetam (Translon)

>  <Catalog Number> (95)
S1969

>  <Synonyms> (95)
DM 9384, Translon, DZL-221

>  <Target> (95)
GABA Receptor

>  <Form> (95)
Free Base

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

>  <CAS Number> (95)
77191-36-7

>  <ALogP> (95)
1.443

>  <HBA_Count> (95)
2

>  <HBD_Count> (95)
1

>  <Num_RotatableBonds> (95)
3

>  <Name> (95)
Nefiracetam.cdx

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/09011709582D

 41 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C32H37NO8

>  <MolWeight> (96)
563.63808

>  <Item Name> (96)
Tamoxifen Citrate (Nolvadex)

>  <Catalog Number> (96)
S1972

>  <Synonyms> (96)
Istubal

>  <Target> (96)
Estrogen/progestogen Receptor

>  <Form> (96)
Citrate

>  <URL> (96)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

>  <CAS Number> (96)
54965-24-1

>  <ALogP> (96)
1.966

>  <HBA_Count> (96)
4

>  <HBD_Count> (96)
0

>  <Num_RotatableBonds> (96)
13

>  <Name> (96)
Nolvadex (Tamoxifen Citrate).cdx

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/09011709582D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C18H24BrNO4

>  <MolWeight> (97)
398.29146

>  <Item Name> (97)
Methscopolamine (Pamine)

>  <Catalog Number> (97)
S1978

>  <Synonyms> (97)
N/A

>  <Target> (97)
AChR

>  <Form> (97)
quaternary-N bromide salt

>  <URL> (97)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

>  <CAS Number> (97)
155-41-9

>  <ALogP> (97)
-2.949

>  <HBA_Count> (97)
3

>  <HBD_Count> (97)
1

>  <Num_RotatableBonds> (97)
5

>  <Name> (97)
PAMINE (methscopolamine bromide).cdx

$$$$
Synephrine.cdx
csChFnd80/09011709582D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C9H13NO2

>  <MolWeight> (98)
167.20502

>  <Item Name> (98)
Synephrine (Oxedrine)

>  <Catalog Number> (98)
S2362

>  <Synonyms> (98)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine

>  <Target> (98)
Androgen Receptor

>  <Form> (98)
Free Base

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

>  <CAS Number> (98)
94-07-5

>  <ALogP> (98)
0.615

>  <HBA_Count> (98)
0

>  <HBD_Count> (98)
3

>  <Num_RotatableBonds> (98)
3

>  <Name> (98)
Synephrine.cdx

$$$$
Pramipexole.cdx
csChFnd80/09011709582D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C10H21Cl2N3OS

>  <MolWeight> (99)
302.26424

>  <Item Name> (99)
Pramipexole dihydrochloride monohydrate

>  <Catalog Number> (99)
S2011

>  <Synonyms> (99)
Mirapex

>  <Target> (99)
Dopamine Receptor

>  <Form> (99)
Dihydrochloride monohydrate

>  <URL> (99)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

>  <CAS Number> (99)
191217-81-9

>  <ALogP> (99)
1.94

>  <HBA_Count> (99)
1

>  <HBD_Count> (99)
2

>  <Num_RotatableBonds> (99)
3

>  <Name> (99)
Pramipexole.cdx

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/09011709582D

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    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C33H34N6O6

>  <MolWeight> (100)
610.65966

>  <Item Name> (100)
Candesartan cilexetil (Atacand)

>  <Catalog Number> (100)
S2037

>  <Synonyms> (100)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116

>  <Target> (100)
RAAS

>  <Form> (100)
Free Base

>  <URL> (100)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

>  <CAS Number> (100)
145040-37-5

>  <ALogP> (100)
6.913

>  <HBA_Count> (100)
10

>  <HBD_Count> (100)
1

>  <Num_RotatableBonds> (100)
13

>  <Name> (100)
ATACAND (candesartan cilexetil).cdx

$$$$
Naftopidil.cdx
csChFnd80/09011709582D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C24H28N2O3

>  <MolWeight> (101)
392.49072

>  <Item Name> (101)
Naftopidil (Flivas)

>  <Catalog Number> (101)
S2126

>  <Synonyms> (101)
KT-611, BM-15275

>  <Target> (101)
Adrenergic Receptor

>  <Form> (101)
Free Base

>  <URL> (101)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

>  <CAS Number> (101)
57149-07-2

>  <ALogP> (101)
3.962

>  <HBA_Count> (101)
2

>  <HBD_Count> (101)
1

>  <Num_RotatableBonds> (101)
7

>  <Name> (101)
Naftopidil.cdx

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/09011709582D

 52 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (102)
102

>  <Formula> (102)
C34H50N2O11S

>  <MolWeight> (102)
694.8326

>  <Item Name> (102)
Atropine sulfate monohydrate

>  <Catalog Number> (102)
S2130

>  <Synonyms> (102)
N/A

>  <Target> (102)
AChR

>  <Form> (102)
Sulfate monohydrate

>  <URL> (102)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

>  <CAS Number> (102)
5908-99-6

>  <ALogP> (102)
2.628

>  <HBA_Count> (102)
4

>  <HBD_Count> (102)
2

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Atropine sulfate monohydrate.cdx

$$$$
Ethynodiol diacetate.cdx
csChFnd80/09011709582D

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Estrogen/progestogen Receptor

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297-76-7

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Ethynodiol diacetate.cdx

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/09011709582D

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104

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C17H22ClNO

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Atomoxetine HCl

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N/A

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5-HT Receptor

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HCl

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Atomoxetine hydrochloride.cdx

$$$$
BRL54443.cdx
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5-HT Receptor

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GPR

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$$$$
Amitriptyline hydrochloride.cdx
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 14 15  1  0  0  0  0
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 20 21  1  0  0  0  0
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 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C20H24ClN

>  <MolWeight> (107)
313.86426

>  <Item Name> (107)
Amitriptyline HCl

>  <Catalog Number> (107)
S3183

>  <Synonyms> (107)
N/A

>  <Target> (107)
5-HT Receptor

>  <Form> (107)
HCl

>  <URL> (107)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

>  <CAS Number> (107)
549-18-8

>  <ALogP> (107)
5.154

>  <HBA_Count> (107)
0

>  <HBD_Count> (107)
0

>  <Num_RotatableBonds> (107)
3

>  <Name> (107)
Amitriptyline hydrochloride.cdx

$$$$
LDE225.cdx
csChFnd80/09011709582D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  1  0  0  0
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 16 17  1  0  0  0  0
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 23 17  1  0  0  0  0
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 30 25  1  0  0  0  0
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 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C26H26F3N3O3

>  <MolWeight> (108)
485.4981496

>  <Item Name> (108)
LDE225 (NVP-LDE225, Erismodegib)

>  <Catalog Number> (108)
S2151

>  <Synonyms> (108)
N/A

>  <Target> (108)
Smoothened

>  <Form> (108)
Free Base

>  <URL> (108)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

>  <CAS Number> (108)
956697-53-3

>  <ALogP> (108)
6.732

>  <HBA_Count> (108)
4

>  <HBD_Count> (108)
1

>  <Num_RotatableBonds> (108)
6

>  <Name> (108)
LDE225.cdx

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/09011709582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    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
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  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
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 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
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 21 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C19H19ClN2

>  <MolWeight> (109)
310.82056

>  <Item Name> (109)
Desloratadine

>  <Catalog Number> (109)
S4012

>  <Synonyms> (109)
N/A

>  <Target> (109)
Histamine Receptor

>  <Form> (109)
Free Base

>  <URL> (109)
http://www.selleckchem.com/products/desloratadine.html

>  <CAS Number> (109)
100643-71-8

>  <ALogP> (109)
4.213

>  <HBA_Count> (109)
1

>  <HBD_Count> (109)
1

>  <Num_RotatableBonds> (109)
0

>  <Name> (109)
DESLORATADINE (desloratadine).cdx

$$$$
Oxybutynin chloride.cdx
csChFnd80/09011709582D

 27 27  0  0  0  0  0  0  0  0999 V2000
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    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    7.0097    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
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 13 14  1  0  0  0  0
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 15  8  1  0  0  0  0
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M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C22H32ClNO3

>  <MolWeight> (110)
393.94738

>  <Item Name> (110)
Oxybutynin chloride

>  <Catalog Number> (110)
S3117

>  <Synonyms> (110)
N/A

>  <Target> (110)
AChR

>  <Form> (110)
Chloride

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

>  <CAS Number> (110)
1508-65-2

>  <ALogP> (110)
5.028

>  <HBA_Count> (110)
2

>  <HBD_Count> (110)
0

>  <Num_RotatableBonds> (110)
10

>  <Name> (110)
Oxybutynin chloride.cdx

$$$$
MPEP.cdx
csChFnd80/09011709582D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C14H11N

>  <MolWeight> (111)
193.24384

>  <Item Name> (111)
MPEP

>  <Catalog Number> (111)
S2809

>  <Synonyms> (111)
N/A

>  <Target> (111)
GluR

>  <Form> (111)
Free Base

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

>  <CAS Number> (111)
96206-92-7

>  <ALogP> (111)
3.499

>  <HBA_Count> (111)
1

>  <HBD_Count> (111)
0

>  <Num_RotatableBonds> (111)
2

>  <Name> (111)
MPEP.cdx

$$$$
PNU200577.cdx
csChFnd80/09011709582D

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

>  <Formula> (112)
C22H31NO2

>  <MolWeight> (112)
341.48704

>  <Item Name> (112)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Catalog Number> (112)
S2659

>  <Synonyms> (112)
N/A

>  <Target> (112)
AChR

>  <Form> (112)
Free Base

>  <URL> (112)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

>  <CAS Number> (112)
207679-81-0

>  <ALogP> (112)
4.571

>  <HBA_Count> (112)
0

>  <HBD_Count> (112)
2

>  <Num_RotatableBonds> (112)
8

>  <Name> (112)
PNU200577.cdx

$$$$
Baicalin.cdx
csChFnd80/09011709582D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 18 26  2  0  0  0  0
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  2 29  1  1  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C21H18O11

>  <MolWeight> (113)
446.36102

>  <Item Name> (113)
Baicalin

>  <Catalog Number> (113)
S2269

>  <Synonyms> (113)
N/A

>  <Target> (113)
GABA Receptor

>  <Form> (113)
Free Base

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

>  <CAS Number> (113)
21967-41-9

>  <ALogP> (113)
0.608

>  <HBA_Count> (113)
5

>  <HBD_Count> (113)
5

>  <Num_RotatableBonds> (113)
4

>  <Name> (113)
Baicalin.cdx

$$$$
Rotundine.cdx
csChFnd80/09011709582D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    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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  3  4  2  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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 14  9  1  0  0  0  0
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 18 14  1  0  0  0  0
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M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C21H25NO4

>  <MolWeight> (114)
355.4275

>  <Item Name> (114)
Rotundine

>  <Catalog Number> (114)
S2437

>  <Synonyms> (114)
N/A

>  <Target> (114)
Dopamine Receptor

>  <Form> (114)
Free Base

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

>  <CAS Number> (114)
483-14-7

>  <ALogP> (114)
3.599

>  <HBA_Count> (114)
4

>  <HBD_Count> (114)
0

>  <Num_RotatableBonds> (114)
4

>  <Name> (114)
Rotundine.cdx

$$$$
Hesperetin.cdx
csChFnd80/09011709582D

 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
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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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C16H14O6

>  <MolWeight> (115)
302.27876

>  <Item Name> (115)
Hesperetin

>  <Catalog Number> (115)
S2308

>  <Synonyms> (115)
N/A

>  <Target> (115)
Histamine Receptor

>  <Form> (115)
Free Base

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

>  <CAS Number> (115)
520-33-2

>  <ALogP> (115)
2.357

>  <HBA_Count> (115)
3

>  <HBD_Count> (115)
3

>  <Num_RotatableBonds> (115)
2

>  <Name> (115)
Hesperetin.cdx

$$$$
matrine.cdx
csChFnd80/09011709582D

 22 25  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
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 10  5  1  0  0  0  0
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 13  6  1  0  0  0  0
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M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C15H24N2O

>  <MolWeight> (116)
248.36386

>  <Item Name> (116)
Matrine ((+)-Matrine)

>  <Catalog Number> (116)
S2322

>  <Synonyms> (116)
(+)-Matrine

>  <Target> (116)
Opioid Receptor

>  <Form> (116)
Free Base

>  <URL> (116)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (116)
519-02-8

>  <ALogP> (116)
1.417

>  <HBA_Count> (116)
1

>  <HBD_Count> (116)
0

>  <Num_RotatableBonds> (116)
0

>  <Name> (116)
matrine.cdx

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/09011709582D

 43 46  0  0  0  0  0  0  0  0999 V2000
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   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    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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 10 11  2  0  0  0  0
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 12  8  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 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
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C28H36O15

>  <MolWeight> (117)
612.57644

>  <Item Name> (117)
Neohesperidin dihydrochalcone (Nhdc)

>  <Catalog Number> (117)
S2331

>  <Synonyms> (117)
Nhdc, Neohesperidin dc, Neohesperidin dhc

>  <Target> (117)
Others

>  <Form> (117)
Free Base

>  <URL> (117)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

>  <CAS Number> (117)
20702-77-6

>  <ALogP> (117)
-0.048

>  <HBA_Count> (117)
6

>  <HBD_Count> (117)
9

>  <Num_RotatableBonds> (117)
10

>  <Name> (117)
Neohesperidin dihydrochalcone.cdx

$$$$
Amantadine HCl.cdx
csChFnd80/09011709582D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C10H18ClN

>  <MolWeight> (118)
187.70962

>  <Item Name> (118)
Amantadine hydrochloride (Symmetrel)

>  <Catalog Number> (118)
S2451

>  <Synonyms> (118)
Symmetrel

>  <Target> (118)
Dopamine Receptor

>  <Form> (118)
Hydrochloride

>  <URL> (118)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

>  <CAS Number> (118)
665-66-7

>  <ALogP> (118)
1.877

>  <HBA_Count> (118)
0

>  <HBD_Count> (118)
1

>  <Num_RotatableBonds> (118)
0

>  <Name> (118)
Amantadine HCl.cdx

$$$$
Amfebutamone HCl.cdx
csChFnd80/09011709582D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C13H19Cl2NO

>  <MolWeight> (119)
276.20206

>  <Item Name> (119)
Amfebutamone (Bupropion) HCl

>  <Catalog Number> (119)
S2452

>  <Synonyms> (119)
Wellbutrin, Zyban, Budeprion

>  <Target> (119)
Dopamine Receptor

>  <Form> (119)
Hydrochloride

>  <URL> (119)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

>  <CAS Number> (119)
31677-93-7

>  <ALogP> (119)
3.501

>  <HBA_Count> (119)
1

>  <HBD_Count> (119)
1

>  <Num_RotatableBonds> (119)
4

>  <Name> (119)
Amfebutamone HCl.cdx

$$$$
Benserazide hydrochloride.cdx
csChFnd80/09011709582D

 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
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C10H16ClN3O5

>  <MolWeight> (120)
293.70414

>  <Item Name> (120)
Benserazide HCl

>  <Catalog Number> (120)
S2453

>  <Synonyms> (120)
Serazide

>  <Target> (120)
Dopamine Receptor

>  <Form> (120)
Hydrochloride

>  <URL> (120)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (120)
14919-77-8

>  <ALogP> (120)
-1.245

>  <HBA_Count> (120)
1

>  <HBD_Count> (120)
7

>  <Num_RotatableBonds> (120)
5

>  <Name> (120)
Benserazide hydrochloride.cdx

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/09011709582D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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 17 11  1  0  0  0  0
 13 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
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C18H29ClN2O

>  <MolWeight> (121)
324.88866

>  <Item Name> (121)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (121)
S2454

>  <Synonyms> (121)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (121)
Sodium Channel

>  <Form> (121)
Hydrochloride

>  <URL> (121)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

>  <CAS Number> (121)
18010-40-7

>  <ALogP> (121)
4.692

>  <HBA_Count> (121)
1

>  <HBD_Count> (121)
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Bupivacaine hydrochloride.cdx

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/09011709582D

 12 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C7H17ClN2O2

>  <MolWeight> (122)
196.67508

>  <Item Name> (122)
Bethanechol chloride

>  <Catalog Number> (122)
S2455

>  <Synonyms> (122)
N/A

>  <Target> (122)
AChR

>  <Form> (122)
quaternary-N Chloride salt

>  <URL> (122)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

>  <CAS Number> (122)
590-63-6

>  <ALogP> (122)
-3.702

>  <HBA_Count> (122)
2

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1

>  <Num_RotatableBonds> (122)
4

>  <Name> (122)
Carbamyl-beta-methylcholine chloride.cdx

$$$$
Chlorpromazine HCl.cdx
csChFnd80/09011709582D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C17H20Cl2N2S

>  <MolWeight> (123)
355.3251

>  <Item Name> (123)
Chlorpromazine HCl

>  <Catalog Number> (123)
S2456

>  <Synonyms> (123)
Promacid

>  <Target> (123)
Dopamine Receptor, Potassium Channel

>  <Form> (123)
Hydrochloride

>  <URL> (123)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

>  <CAS Number> (123)
69-09-0

>  <ALogP> (123)
5.121

>  <HBA_Count> (123)
0

>  <HBD_Count> (123)
0

>  <Num_RotatableBonds> (123)
4

>  <Name> (123)
Chlorpromazine HCl.cdx

$$$$
Clonidine HCl.cdx
csChFnd80/09011709582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C9H10Cl3N3

>  <MolWeight> (124)
266.5548

>  <Item Name> (124)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (124)
S2458

>  <Synonyms> (124)
Catapres

>  <Target> (124)
Adrenergic Receptor

>  <Form> (124)
Hydrochloride

>  <URL> (124)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (124)
4205-91-8

>  <ALogP> (124)
2.736

>  <HBA_Count> (124)
1

>  <HBD_Count> (124)
2

>  <Num_RotatableBonds> (124)
2

>  <Name> (124)
Clonidine HCl.cdx

$$$$
Clozapine.cdx
csChFnd80/09011709582D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C18H19ClN4

>  <MolWeight> (125)
326.82326

>  <Item Name> (125)
Clozapine (Clozaril)

>  <Catalog Number> (125)
S2459

>  <Synonyms> (125)
Leponex, Fazaclo

>  <Target> (125)
5-HT Receptor

>  <Form> (125)
Free Base

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

>  <CAS Number> (125)
5786-21-0

>  <ALogP> (125)
3.422

>  <HBA_Count> (125)
1

>  <HBD_Count> (125)
1

>  <Num_RotatableBonds> (125)
1

>  <Name> (125)
Clozapine.cdx

$$$$
Domperidone.cdx
csChFnd80/09011709582D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C22H24ClN5O2

>  <MolWeight> (126)
425.91126

>  <Item Name> (126)
Domperidone (Motilium)

>  <Catalog Number> (126)
S2461

>  <Synonyms> (126)
Motilium, Motillium, Motinorm, Costi

>  <Target> (126)
Dopamine Receptor

>  <Form> (126)
Free Base

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

>  <CAS Number> (126)
57808-66-9

>  <ALogP> (126)
2.453

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2

>  <HBD_Count> (126)
2

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5

>  <Name> (126)
Domperidone.cdx

$$$$
Estriol.cdx
csChFnd80/09011709582D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    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  2  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
    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
    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
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    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
  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
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C18H24O3

>  <MolWeight> (127)
288.38136

>  <Item Name> (127)
Estriol

>  <Catalog Number> (127)
S2466

>  <Synonyms> (127)
Oestriol

>  <Target> (127)
Estrogen/progestogen Receptor

>  <Form> (127)
Free Base

>  <URL> (127)
http://www.selleckchem.com/products/Estriol(Oestriol).html

>  <CAS Number> (127)
50-27-1

>  <ALogP> (127)
2.871

>  <HBA_Count> (127)
0

>  <HBD_Count> (127)
3

>  <Num_RotatableBonds> (127)
0

>  <Name> (127)
Estriol.cdx

$$$$
Gallamine triethiodide.cdx
csChFnd80/09011709582D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C30H60I3N3O3

>  <MolWeight> (128)
891.52911

>  <Item Name> (128)
Gallamine triethiodide (Flaxedil)

>  <Catalog Number> (128)
S2471

>  <Synonyms> (128)
Flaxedil

>  <Target> (128)
AChR

>  <Form> (128)
tri-quaternary-N iodide salt

>  <URL> (128)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

>  <CAS Number> (128)
65-29-2

>  <ALogP> (128)
-8.065

>  <HBA_Count> (128)
3

>  <HBD_Count> (128)
0

>  <Num_RotatableBonds> (128)
21

>  <Name> (128)
Gallamine triethiodide.cdx

$$$$
Hexestrol.cdx
csChFnd80/09011709582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    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
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    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C18H22O2

>  <MolWeight> (129)
270.36608

>  <Item Name> (129)
Hexestrol (Bibenzyl)

>  <Catalog Number> (129)
S2473

>  <Synonyms> (129)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex

>  <Target> (129)
Estrogen/progestogen Receptor

>  <Form> (129)
Free Base

>  <URL> (129)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

>  <CAS Number> (129)
84-16-2

>  <ALogP> (129)
5.192

>  <HBA_Count> (129)
0

>  <HBD_Count> (129)
2

>  <Num_RotatableBonds> (129)
5

>  <Name> (129)
Hexestrol.cdx

$$$$
Loperamide HCl.cdx
csChFnd80/09011709582D

 35 37  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
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    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2675    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5126    8.2249    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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 13  8  1  0  0  0  0
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 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
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 30 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 24  1  0  0  0  0
M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C29H34Cl2N2O2

>  <MolWeight> (130)
513.49846

>  <Item Name> (130)
Loperamide hydrochloride

>  <Catalog Number> (130)
S2480

>  <Synonyms> (130)
N/A

>  <Target> (130)
Opioid Receptor

>  <Form> (130)
Hydrochloride

>  <URL> (130)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

>  <CAS Number> (130)
34552-83-5

>  <ALogP> (130)
5.017

>  <HBA_Count> (130)
1

>  <HBD_Count> (130)
0

>  <Num_RotatableBonds> (130)
7

>  <Name> (130)
Loperamide HCl.cdx

$$$$
Olanzapine.cdx
csChFnd80/09011709582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 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 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C17H20N4S

>  <MolWeight> (131)
312.4325

>  <Item Name> (131)
Olanzapine (Zyprexa)

>  <Catalog Number> (131)
S2493

>  <Synonyms> (131)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (131)
5-HT Receptor, Dopamine Receptor

>  <Form> (131)
Free Base

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

>  <CAS Number> (131)
132539-06-1

>  <ALogP> (131)
2.69

>  <HBA_Count> (131)
1

>  <HBD_Count> (131)
1

>  <Num_RotatableBonds> (131)
1

>  <Name> (131)
Olanzapine.cdx

$$$$
Olopatadine HCl.cdx
csChFnd80/09011709582D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    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
  3  4  2  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  2  0  0  0  0
  8  1  1  0  0  0  0
  7  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  8  1  0  0  0  0
  3 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  4  1  0  0  0  0
  2 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
 19 21  1  0  0  0  0
 14 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
M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C21H24ClNO3

>  <MolWeight> (132)
373.87316

>  <Item Name> (132)
Olopatadine hydrochloride (Opatanol)

>  <Catalog Number> (132)
S2494

>  <Synonyms> (132)
Opatanol, Pataday, Patanase, Allelock

>  <Target> (132)
Histamine Receptor

>  <Form> (132)
Hydrochloride

>  <URL> (132)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

>  <CAS Number> (132)
140462-76-6

>  <ALogP> (132)
0.92

>  <HBA_Count> (132)
2

>  <HBD_Count> (132)
0

>  <Num_RotatableBonds> (132)
5

>  <Name> (132)
Olopatadine HCl.cdx

$$$$
Pancuronium bromide.cdx
csChFnd80/09011709582D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    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  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    8.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    5.5951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555   10.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0448    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    7.3224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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
  1 18  1  1  0  0  0
  5 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
 16 23  1  1  0  0  0
  2 24  1  6  0  0  0
  4 25  1  6  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 18  1  0  0  0  0
 18 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 23  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <Mol_ID> (133)
134

>  <Formula> (133)
C35H60Br2N2O4

>  <MolWeight> (133)
732.6699

>  <Item Name> (133)
Pancuronium dibromide

>  <Catalog Number> (133)
S2497

>  <Synonyms> (133)
N/A

>  <Target> (133)
AChR

>  <Form> (133)
di-quaternary-N bromide salt

>  <URL> (133)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

>  <CAS Number> (133)
15500-66-0

>  <ALogP> (133)
-2.043

>  <HBA_Count> (133)
4

>  <HBD_Count> (133)
0

>  <Num_RotatableBonds> (133)
6

>  <Name> (133)
Pancuronium bromide.cdx

$$$$
Racecadotril.cdx
csChFnd80/09011709582D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8000    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  1  0  0  0  0
  9 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
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (134)
135

>  <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

>  <Name> (134)
Racecadotril.cdx

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/09011709582D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (135)
136

>  <Formula> (135)
C17H22BrNO4

>  <MolWeight> (135)
384.26488

>  <Item Name> (135)
Scopolamine hydrobromide

>  <Catalog Number> (135)
S2508

>  <Synonyms> (135)
N/A

>  <Target> (135)
AChR

>  <Form> (135)
Hydrobromide

>  <URL> (135)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (135)
114-49-8

>  <ALogP> (135)
1.314

>  <HBA_Count> (135)
3

>  <HBD_Count> (135)
1

>  <Num_RotatableBonds> (135)
5

>  <Name> (135)
Scopolamine hydrobromide.cdx

$$$$
Sotalol HCl.cdx
csChFnd80/09011709582D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (136)
137

>  <Formula> (136)
C12H21ClN2O3S

>  <MolWeight> (136)
308.82474

>  <Item Name> (136)
Sotalol HCl

>  <Catalog Number> (136)
S2509

>  <Synonyms> (136)
Sotalex

>  <Target> (136)
Adrenergic Receptor

>  <Form> (136)
Hydrochloride

>  <URL> (136)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

>  <CAS Number> (136)
959-24-0

>  <ALogP> (136)
0.876

>  <HBA_Count> (136)
2

>  <HBD_Count> (136)
3

>  <Num_RotatableBonds> (136)
6

>  <Name> (136)
Sotalol HCl.cdx

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/09011709582D

 22 24  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
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 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (137)
138

>  <Formula> (137)
C20H24ClN

>  <MolWeight> (137)
313.86426

>  <Item Name> (137)
Maprotiline hydrochloride

>  <Catalog Number> (137)
S2517

>  <Synonyms> (137)
Deprilept, Ludiomil, Psymion

>  <Target> (137)
Reuptake inhibitor

>  <Form> (137)
Hydrochloride

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

>  <CAS Number> (137)
10347-81-6

>  <ALogP> (137)
4.498

>  <HBA_Count> (137)
0

>  <HBD_Count> (137)
1

>  <Num_RotatableBonds> (137)
4

>  <Name> (137)
Maprotiline hydrochloride.cdx

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/09011709582D

 17 18  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
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (138)
139

>  <Formula> (138)
C14H15ClN2

>  <MolWeight> (138)
246.7353

>  <Item Name> (138)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (138)
S2519

>  <Synonyms> (138)
Naphcon, Albalon

>  <Target> (138)
Adrenergic Receptor

>  <Form> (138)
Hydrochloride

>  <URL> (138)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (138)
550-99-2

>  <ALogP> (138)
2.442

>  <HBA_Count> (138)
1

>  <HBD_Count> (138)
1

>  <Num_RotatableBonds> (138)
2

>  <Name> (138)
Naphazoline hydrochloride.cdx

$$$$
Epinephrine bitartrate.cdx
csChFnd80/09011709582D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (139)
140

>  <Formula> (139)
C13H19NO9

>  <MolWeight> (139)
333.29126

>  <Item Name> (139)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (139)
S2521

>  <Synonyms> (139)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (139)
Adrenergic Receptor

>  <Form> (139)
tartrate 

>  <URL> (139)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (139)
51-42-3

>  <ALogP> (139)
-3.996

>  <HBA_Count> (139)
2

>  <HBD_Count> (139)
6

>  <Num_RotatableBonds> (139)
6

>  <Name> (139)
Epinephrine bitartrate.cdx

$$$$
L-Adrenaline.cdx
csChFnd80/09011709582D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (140)
141

>  <Formula> (140)
C9H13NO3

>  <MolWeight> (140)
183.20442

>  <Item Name> (140)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (140)
S2522

>  <Synonyms> (140)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (140)
Adrenergic Receptor

>  <Form> (140)
Free Base

>  <URL> (140)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (140)
51-43-4

>  <ALogP> (140)
0.372

>  <HBA_Count> (140)
0

>  <HBD_Count> (140)
4

>  <Num_RotatableBonds> (140)
3

>  <Name> (140)
L-Adrenaline.cdx

$$$$
Dopamine hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (141)
142

>  <Formula> (141)
C8H12ClNO2

>  <MolWeight> (141)
189.63938

>  <Item Name> (141)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (141)
S2529

>  <Synonyms> (141)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (141)
Dopamine Receptor

>  <Form> (141)
Hydrochloride

>  <URL> (141)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (141)
62-31-7

>  <ALogP> (141)
1.155

>  <HBA_Count> (141)
0

>  <HBD_Count> (141)
3

>  <Num_RotatableBonds> (141)
2

>  <Name> (141)
Dopamine hydrochloride.cdx

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (142)
143

>  <Formula> (142)
C17H22ClNO3

>  <MolWeight> (142)
323.81448

>  <Item Name> (142)
Ritodrine hydrochloride (Yutopar)

>  <Catalog Number> (142)
S2533

>  <Synonyms> (142)
DU 21220; Miolene; NSC 291565

>  <Target> (142)
Adrenergic Receptor

>  <Form> (142)
Hydrochloride

>  <URL> (142)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (142)
23239-51-2

>  <ALogP> (142)
3.037

>  <HBA_Count> (142)
0

>  <HBD_Count> (142)
4

>  <Num_RotatableBonds> (142)
6

>  <Name> (142)
Ritodrine hydrochloride.cdx

$$$$
fty720.cdx
csChFnd80/09011709582D

 23 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (143)
144

>  <Formula> (143)
C19H34ClNO2

>  <MolWeight> (143)
343.93176

>  <Item Name> (143)
Fingolimod (FTY720) HCl

>  <Catalog Number> (143)
S5002

>  <Synonyms> (143)
Gilenia

>  <Target> (143)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (143)
Hydrochloride

>  <URL> (143)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (143)
4.58

>  <HBA_Count> (143)
0

>  <HBD_Count> (143)
3

>  <Num_RotatableBonds> (143)
12

>  <Name> (143)
fty720.cdx

$$$$
Toremifene Citrate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (144)
145

>  <Formula> (144)
C32H36ClNO8

>  <MolWeight> (144)
598.08314

>  <Item Name> (144)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (144)
S1776

>  <Synonyms> (144)
Fareston, Acapodene

>  <Target> (144)
Estrogen/progestogen Receptor

>  <Form> (144)
Citrate

>  <URL> (144)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (144)
89778-27-8

>  <ALogP> (144)
1.945

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4

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0

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14

>  <Name> (144)
Toremifene Citrate.cdx

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (145)
146

>  <Formula> (145)
C19H24Cl2N2

>  <MolWeight> (145)
351.31326

>  <Item Name> (145)
Clomipramine hydrochloride (Anafranil)

>  <Catalog Number> (145)
S2541

>  <Synonyms> (145)
Anafranil

>  <Target> (145)
5-HT Receptor

>  <Form> (145)
Hydrochloride

>  <URL> (145)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

>  <CAS Number> (145)
17321-77-6

>  <ALogP> (145)
5.434

>  <HBA_Count> (145)
0

>  <HBD_Count> (145)
0

>  <Num_RotatableBonds> (145)
4

>  <Name> (145)
Clomipramine hydrochloride.cdx

$$$$
Trospium chloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (146)
147

>  <Formula> (146)
C25H30ClNO3

>  <MolWeight> (146)
427.9636

>  <Item Name> (146)
Trospium chloride (Sanctura)

>  <Catalog Number> (146)
S2549

>  <Synonyms> (146)
Sanctura

>  <Target> (146)
AChR

>  <Form> (146)
quaternary-N chloride salt

>  <URL> (146)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

>  <CAS Number> (146)
10405-02-4

>  <ALogP> (146)
-0.324

>  <HBA_Count> (146)
2

>  <HBD_Count> (146)
0

>  <Num_RotatableBonds> (146)
5

>  <Name> (146)
Trospium chloride.cdx

$$$$
Tolterodine tartrate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (147)
148

>  <Formula> (147)
C26H37NO7

>  <MolWeight> (147)
475.57448

>  <Item Name> (147)
Tolterodine tartrate (Detrol LA)

>  <Catalog Number> (147)
S2550

>  <Synonyms> (147)
Detrol LA, Kabi-2234, PNU-200583E

>  <Target> (147)
AChR

>  <Form> (147)
Tartrate

>  <URL> (147)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

>  <CAS Number> (147)
124937-52-6

>  <ALogP> (147)
0.963

>  <HBA_Count> (147)
2

>  <HBD_Count> (147)
3

>  <Num_RotatableBonds> (147)
10

>  <Name> (147)
Tolterodine tartrate.cdx

$$$$
Clomifene citrate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (148)
149

>  <Formula> (148)
C32H36ClNO8

>  <MolWeight> (148)
598.08314

>  <Item Name> (148)
Clomifene citrate (Serophene)

>  <Catalog Number> (148)
S2561

>  <Synonyms> (148)
Clomid, Serophene, Milophene

>  <Target> (148)
Estrogen/progestogen Receptor

>  <Form> (148)
Citrate

>  <URL> (148)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (148)
50-41-9

>  <ALogP> (148)
2.129

>  <HBA_Count> (148)
4

>  <HBD_Count> (148)
0

>  <Num_RotatableBonds> (148)
14

>  <Name> (148)
Clomifene citrate.cdx

$$$$
Niacin(acid).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (149)
150

>  <Formula> (149)
C6H5NO2

>  <MolWeight> (149)
123.1094

>  <Item Name> (149)
Niacin (Nicotinic acid)

>  <Catalog Number> (149)
S1744

>  <Synonyms> (149)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (149)
Vitamin

>  <Form> (149)
Free Base

>  <URL> (149)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

>  <CAS Number> (149)
59-67-6

>  <ALogP> (149)
0.309

>  <HBA_Count> (149)
2

>  <HBD_Count> (149)
0

>  <Num_RotatableBonds> (149)
1

>  <Name> (149)
Niacin(acid).cdx

$$$$
Cortisone acetate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (150)
151

>  <Formula> (150)
C23H30O6

>  <MolWeight> (150)
402.4807

>  <Item Name> (150)
Cortisone acetate (Cortone)

>  <Catalog Number> (150)
S2559

>  <Synonyms> (150)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson

>  <Target> (150)
Glucocorticoid Receptor

>  <Form> (150)
Free Base

>  <URL> (150)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

>  <CAS Number> (150)
50-04-4

>  <ALogP> (150)
1.619

>  <HBA_Count> (150)
5

>  <HBD_Count> (150)
0

>  <Num_RotatableBonds> (150)
4

>  <Name> (150)
Cortisone acetate.cdx

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (151)
152

>  <Formula> (151)
C11H18ClNO3

>  <MolWeight> (151)
247.71852

>  <Item Name> (151)
Isoprenaline hydrochloride

>  <Catalog Number> (151)
S2566

>  <Synonyms> (151)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (151)
Adrenergic Receptor

>  <Form> (151)
Hydrochloride

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

>  <CAS Number> (151)
51-30-9

>  <ALogP> (151)
1.481

>  <HBA_Count> (151)
0

>  <HBD_Count> (151)
4

>  <Num_RotatableBonds> (151)
4

>  <Name> (151)
Isoprenaline hydrochloride.cdx

$$$$
NPS-2143.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (152)
153

>  <Formula> (152)
C24H25ClN2O2

>  <MolWeight> (152)
408.9205

>  <Item Name> (152)
NPS-2143 (SB262470)

>  <Catalog Number> (152)
S2633

>  <Synonyms> (152)
N/A

>  <Target> (152)
CaSR

>  <Form> (152)
Free Base

>  <URL> (152)
http://www.selleckchem.com/products/nps-2143.html

>  <CAS Number> (152)
284035-33-2

>  <ALogP> (152)
4.844

>  <HBA_Count> (152)
1

>  <HBD_Count> (152)
2

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8

>  <Name> (152)
NPS-2143.cdx

$$$$
PNU-120596.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (153)
154

>  <Formula> (153)
C13H14ClN3O4

>  <MolWeight> (153)
311.72096

>  <Item Name> (153)
PNU-120596

>  <Catalog Number> (153)
S2629

>  <Synonyms> (153)
N/A

>  <Target> (153)
AChR

>  <Form> (153)
Free Base

>  <URL> (153)
http://www.selleckchem.com/products/pnu120596.html

>  <CAS Number> (153)
501925-31-1

>  <ALogP> (153)
2.293

>  <HBA_Count> (153)
5

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2

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4

>  <Name> (153)
PNU-120596.cdx

$$$$
SB408124.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (158)
159

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C20H24O9

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Ginkgolide A

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S2026

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BN52020

>  <Target> (158)
GABA Receptor

>  <Form> (158)
Free Base

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

>  <CAS Number> (158)
15291-75-5

>  <ALogP> (158)
-0.022

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7

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1

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>  <Name> (158)
Ginkgolide A.cdx

$$$$
Ciproxifan.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (159)
160

>  <Formula> (159)
C20H22N2O6

>  <MolWeight> (159)
386.39848

>  <Item Name> (159)
Ciproxifan Maleate

>  <Catalog Number> (159)
S2813

>  <Synonyms> (159)
N/A

>  <Target> (159)
Histamine Receptor

>  <Form> (159)
Maleate

>  <URL> (159)
http://www.selleckchem.com/products/ciproxifan.html

>  <CAS Number> (159)
184025-19-2

>  <ALogP> (159)
2.605

>  <HBA_Count> (159)
5

>  <HBD_Count> (159)
1

>  <Num_RotatableBonds> (159)
9

>  <Name> (159)
Ciproxifan.cdx

$$$$
ADL5859.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (160)
161

>  <Formula> (160)
C24H29ClN2O3

>  <MolWeight> (160)
428.95166

>  <Item Name> (160)
ADL5859 HCl

>  <Catalog Number> (160)
S1139

>  <Synonyms> (160)
N/A

>  <Target> (160)
Opioid Receptor

>  <Form> (160)
Hydrochloride

>  <URL> (160)
http://www.selleckchem.com/products/ADL-5859.html

>  <CAS Number> (160)
850173-95-4

>  <ALogP> (160)
3.196

>  <HBA_Count> (160)
2

>  <HBD_Count> (160)
2

>  <Num_RotatableBonds> (160)
4

>  <Name> (160)
ADL5859.cdx

$$$$
BMY7378.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (161)
162

>  <Formula> (161)
C22H33Cl2N3O3

>  <MolWeight> (161)
458.42172

>  <Item Name> (161)
BMY 7378 Dihydrochloride

>  <Catalog Number> (161)
S2691

>  <Synonyms> (161)
N/A

>  <Target> (161)
5-HT Receptor

>  <Form> (161)
Dihydrochloride

>  <URL> (161)
http://www.selleckchem.com/products/bmy-7378.html

>  <CAS Number> (161)
21102-95-4

>  <ALogP> (161)
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0

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>  <Name> (161)
BMY7378.cdx

$$$$
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BRL-15572

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S2677

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N/A

>  <Target> (162)
5-HT Receptor

>  <Form> (162)
Dihydrochloride

>  <URL> (162)
http://www.selleckchem.com/products/brl-15572.html

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193611-72-2

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6.123

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BRL15572.cdx

$$$$
JTC801.cdx
csChFnd80/09011709582D

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JTC-801

>  <Catalog Number> (163)
S2722

>  <Synonyms> (163)
N/A

>  <Target> (163)
Opioid Receptor

>  <Form> (163)
Hydrochloride

>  <URL> (163)
http://www.selleckchem.com/products/jtc-801.html

>  <CAS Number> (163)
244218-51-7

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>  <Name> (163)
JTC801.cdx

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (164)
165

>  <Formula> (164)
C14H16ClF2N3S

>  <MolWeight> (164)
331.8117464

>  <Item Name> (164)
Nepicastat hydrochloride

>  <Catalog Number> (164)
S2695

>  <Synonyms> (164)
SYN117

>  <Target> (164)
Hydroxylase

>  <Form> (164)
Hydrochloride

>  <URL> (164)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

>  <CAS Number> (164)
170151-24-3

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3.008

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0

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>  <Name> (164)
Nepicastat hydrochloride.cdx

$$$$
Brompheniramine maleate.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (165)
166

>  <Formula> (165)
C20H23BrN2O4

>  <MolWeight> (165)
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>  <Item Name> (165)
Brompheniramine hydrogen maleate

>  <Catalog Number> (165)
S2585

>  <Synonyms> (165)
N/A

>  <Target> (165)
Histamine Receptor

>  <Form> (165)
Maleate

>  <URL> (165)
http://www.selleckchem.com/products/brompheniramine.html

>  <CAS Number> (165)
980-71-2

>  <ALogP> (165)
0.784

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0

>  <Num_RotatableBonds> (165)
7

>  <Name> (165)
Brompheniramine maleate.cdx

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (166)
167

>  <Formula> (166)
C24H26N2O4

>  <MolWeight> (166)
406.47424

>  <Item Name> (166)
Carvedilol

>  <Catalog Number> (166)
S1831

>  <Synonyms> (166)
Coreg, Dilatrend

>  <Target> (166)
Adrenergic Receptor

>  <Form> (166)
Free Base

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

>  <CAS Number> (166)
72956-09-3

>  <ALogP> (166)
4.014

>  <HBA_Count> (166)
3

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3

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CARVEDILOL (carvedilol).cdx

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (167)
168

>  <Formula> (167)
C9H14ClNO2

>  <MolWeight> (167)
203.66596

>  <Item Name> (167)
Phenylephrine hydrochloride

>  <Catalog Number> (167)
S2569

>  <Synonyms> (167)
N/A

>  <Target> (167)
Adrenergic Receptor

>  <Form> (167)
Hydrochloride

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

>  <CAS Number> (167)
61-76-7

>  <ALogP> (167)
0.997

>  <HBA_Count> (167)
0

>  <HBD_Count> (167)
3

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3

>  <Name> (167)
Phenylephrine hydrochloride.cdx

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (168)
169

>  <Formula> (168)
C24H34O4

>  <MolWeight> (168)
386.52436

>  <Item Name> (168)
Medroxyprogesterone acetate

>  <Catalog Number> (168)
S2567

>  <Synonyms> (168)
Medroxyprogesterone 17-acetate, MPA

>  <Target> (168)
Estrogen/progestogen Receptor

>  <Form> (168)
Free Base

>  <URL> (168)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

>  <CAS Number> (168)
71-58-9

>  <ALogP> (168)
3.755

>  <HBA_Count> (168)
4

>  <HBD_Count> (168)
0

>  <Num_RotatableBonds> (168)
3

>  <Name> (168)
Medroxyprogesterone acetate.cdx

$$$$

csChFnd80/09011709582D

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>  <Mol_ID> (169)
170

>  <Formula> (169)
C16H25ClN2O

>  <MolWeight> (169)
296.8355

>  <Item Name> (169)
Ropinirole HCl

>  <Catalog Number> (169)
S3189

>  <Synonyms> (169)
N/A

>  <Target> (169)
Dopamine Receptor

>  <Form> (169)
HCl

>  <URL> (169)
http://www.selleckchem.com/products/ropinirole-hydrochloride.html

>  <CAS Number> (169)
91374-20-8

>  <ALogP> (169)
3.341

>  <HBA_Count> (169)
1

>  <HBD_Count> (169)
1

>  <Num_RotatableBonds> (169)
7

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/09011709582D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (170)
171

>  <Formula> (170)
C8H12ClNO2

>  <MolWeight> (170)
189.63938

>  <Item Name> (170)
(+,-)-Octopamine HCl

>  <Catalog Number> (170)
S3188

>  <Synonyms> (170)
N/A

>  <Target> (170)
Dopamine Receptor

>  <Form> (170)
HCl

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

>  <CAS Number> (170)
770-05-8

>  <ALogP> (170)
0.565

>  <HBA_Count> (170)
0

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3

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2

>  <Name> (170)
(+,-)-Octopamine hydrochloride.cdx

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/09011709582D

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>  <Mol_ID> (171)
172

>  <Formula> (171)
C29H30N6O6

>  <MolWeight> (171)
558.5851

>  <Item Name> (171)
Olmesartan medoxomil (Benicar)

>  <Catalog Number> (171)
S1604

>  <Synonyms> (171)
Olmetec

>  <Target> (171)
RAAS

>  <Form> (171)
Free Base

>  <URL> (171)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

>  <CAS Number> (171)
144689-63-4

>  <ALogP> (171)
4.814

>  <HBA_Count> (171)
9

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1

>  <Num_RotatableBonds> (171)
11

>  <Name> (171)
BENICAR (olmesartan medoxomil).cdx

$$$$
Pramipexole.cdx
csChFnd80/09011709582D

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173

>  <Formula> (172)
C10H17N3S

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211.32708

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Pramipexole (Mirapex)

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S2460

>  <Synonyms> (172)
Mirapexin, Sifrol

>  <Target> (172)
Dopamine Receptor

>  <Form> (172)
Free Base

>  <URL> (172)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

>  <CAS Number> (172)
104632-26-0

>  <ALogP> (172)
1.383

>  <HBA_Count> (172)
1

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2

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3

>  <Name> (172)
Pramipexole.cdx

$$$$
Fluticasone propionate.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (173)
174

>  <Formula> (173)
C25H31F3O5S

>  <MolWeight> (173)
500.5708496

>  <Item Name> (173)
Fluticasone propionate (Flonase, Veramyst)

>  <Catalog Number> (173)
S1992

>  <Synonyms> (173)
N/A

>  <Target> (173)
Glucocorticoid Receptor

>  <Form> (173)
Free Base

>  <URL> (173)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

>  <CAS Number> (173)
80474-14-2

>  <ALogP> (173)
4.086

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4

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1

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6

>  <Name> (173)
Fluticasone propionate.cdx

$$$$
Formoterol fumarate.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (174)
175

>  <Formula> (174)
C42H52N4O12

>  <MolWeight> (174)
804.88188

>  <Item Name> (174)
Formoterol hemifumarate

>  <Catalog Number> (174)
S2020

>  <Synonyms> (174)
N/A

>  <Target> (174)
Adrenergic Receptor

>  <Form> (174)
Hemifumarate

>  <URL> (174)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (174)
43229-80-7

>  <ALogP> (174)
-1.526

>  <HBA_Count> (174)
6

>  <HBD_Count> (174)
8

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18

>  <Name> (174)
Formoterol fumarate.cdx

$$$$
Ketotifen fumarate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (175)
176

>  <Formula> (175)
C23H23NO5S

>  <MolWeight> (175)
425.49742

>  <Item Name> (175)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (175)
S2024

>  <Synonyms> (175)
N/A

>  <Target> (175)
Histamine Receptor

>  <Form> (175)
Fumarate

>  <URL> (175)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (175)
34580-14-8

>  <ALogP> (175)
0.772

>  <HBA_Count> (175)
3

>  <HBD_Count> (175)
0

>  <Num_RotatableBonds> (175)
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>  <Name> (175)
Ketotifen fumarate.cdx

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (176)
177

>  <Formula> (176)
C17H19N3

>  <MolWeight> (176)
265.35286

>  <Item Name> (176)
Mirtazapine (Remeron, Avanza)

>  <Catalog Number> (176)
S2016

>  <Synonyms> (176)
N/A

>  <Target> (176)
5-HT Receptor

>  <Form> (176)
Free Base

>  <URL> (176)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

>  <CAS Number> (176)
85650-52-8

>  <ALogP> (176)
3.094

>  <HBA_Count> (176)
1

>  <HBD_Count> (176)
0

>  <Num_RotatableBonds> (176)
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>  <Name> (176)
MIRTAZAPINE (mirtazapine).cdx

$$$$
Mometasone furoate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (177)
178

>  <Formula> (177)
C27H30Cl2O6

>  <MolWeight> (177)
521.4295

>  <Item Name> (177)
Mometasone furoate

>  <Catalog Number> (177)
S1987

>  <Synonyms> (177)
N/A

>  <Target> (177)
Glucocorticoid Receptor

>  <Form> (177)
Furoate

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

>  <CAS Number> (177)
83919-23-7

>  <ALogP> (177)
4.616

>  <HBA_Count> (177)
5

>  <HBD_Count> (177)
1

>  <Num_RotatableBonds> (177)
5

>  <Name> (177)
Mometasone furoate.cdx

$$$$
RS-127445.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (178)
179

>  <Formula> (178)
C17H16FN3

>  <MolWeight> (178)
281.3274432

>  <Item Name> (178)
RS-127445

>  <Catalog Number> (178)
S2698

>  <Synonyms> (178)
N/A

>  <Target> (178)
5-HT Receptor

>  <Form> (178)
Free Base

>  <URL> (178)
http://www.selleckchem.com/products/rs-127445.html

>  <CAS Number> (178)
199864-87-4

>  <ALogP> (178)
4.298

>  <HBA_Count> (178)
2

>  <HBD_Count> (178)
1

>  <Num_RotatableBonds> (178)
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>  <Name> (178)
RS-127445.cdx

$$$$
Urapidil hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (179)
180

>  <Formula> (179)
C20H30ClN5O3

>  <MolWeight> (179)
423.9369

>  <Item Name> (179)
Urapidil hydrochloride

>  <Catalog Number> (179)
S2025

>  <Synonyms> (179)
N/A

>  <Target> (179)
5-HT Receptor

>  <Form> (179)
Hydrochloride

>  <URL> (179)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

>  <CAS Number> (179)
64887-14-5

>  <ALogP> (179)
1.808

>  <HBA_Count> (179)
3

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1

>  <Num_RotatableBonds> (179)
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>  <Name> (179)
Urapidil hydrochloride.cdx

$$$$
Phentolamine mesilate.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (180)
181

>  <Formula> (180)
C18H23N3O4S

>  <MolWeight> (180)
377.45792

>  <Item Name> (180)
Phentolamine Mesylate

>  <Catalog Number> (180)
S2038

>  <Synonyms> (180)
Regitine

>  <Target> (180)
adrenergic receptor

>  <Form> (180)
Mesylate

>  <URL> (180)
http://www.selleckchem.com/products/phentolamine-mesilate.html

>  <CAS Number> (180)
65-28-1

>  <ALogP> (180)
2.555

>  <HBA_Count> (180)
1

>  <HBD_Count> (180)
2

>  <Num_RotatableBonds> (180)
4

>  <Name> (180)
Phentolamine mesilate.cdx

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (181)
182

>  <Formula> (181)
C17H26ClNO4

>  <MolWeight> (181)
343.84564

>  <Item Name> (181)
Buflomedil HCl

>  <Catalog Number> (181)
S2607

>  <Synonyms> (181)
N/A

>  <Target> (181)
Adrenergic Receptor

>  <Form> (181)
Hydrochloride

>  <URL> (181)
http://www.selleckchem.com/products/auflomedil-hcl.html

>  <CAS Number> (181)
35543-24-9

>  <ALogP> (181)
2.939

>  <HBA_Count> (181)
4

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0

>  <Num_RotatableBonds> (181)
8

>  <Name> (181)
Buflomedil hydrochloride.cdx

$$$$
Clobetasol propionate.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (182)
183

>  <Formula> (182)
C25H32ClFO5

>  <MolWeight> (182)
466.9699832

>  <Item Name> (182)
Clobetasol propionate

>  <Catalog Number> (182)
S2584

>  <Synonyms> (182)
N/A

>  <Target> (182)
Glucocorticoid Receptor

>  <Form> (182)
Free Base

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

>  <CAS Number> (182)
25122-46-7

>  <ALogP> (182)
3.958

>  <HBA_Count> (182)
4

>  <HBD_Count> (182)
1

>  <Num_RotatableBonds> (182)
5

>  <Name> (182)
Clobetasol propionate.cdx

$$$$
Tolvaptan.cdx
csChFnd80/09011709582D

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 28 31  1  0  0  0  0
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M  END
>  <Mol_ID> (183)
184

>  <Formula> (183)
C26H25ClN2O3

>  <MolWeight> (183)
448.9413

>  <Item Name> (183)
Tolvaptan (OPC-41061)

>  <Catalog Number> (183)
S2593

>  <Synonyms> (183)
Samsca

>  <Target> (183)
Estrogen/progestogen Receptor

>  <Form> (183)
Free Base

>  <URL> (183)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

>  <CAS Number> (183)
150683-30-0

>  <ALogP> (183)
5.127

>  <HBA_Count> (183)
2

>  <HBD_Count> (183)
2

>  <Num_RotatableBonds> (183)
3

>  <Name> (183)
Tolvaptan.cdx

$$$$
Scopine.cdx
csChFnd80/09011709582D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1147    6.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  6  8  1  0  0  0  0
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  3  9  1  0  0  0  0
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  1 12  1  1  0  0  0
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  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (184)
185

>  <Formula> (184)
C8H13NO2

>  <MolWeight> (184)
155.19432

>  <Item Name> (184)
Scopine

>  <Catalog Number> (184)
S2545

>  <Synonyms> (184)
N/A

>  <Target> (184)
Adrenergic Receptor

>  <Form> (184)
Free Base

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

>  <CAS Number> (184)
498-45-3

>  <ALogP> (184)
-0.627

>  <HBA_Count> (184)
1

>  <HBD_Count> (184)
1

>  <Num_RotatableBonds> (184)
0

>  <Name> (184)
Scopine.cdx

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/09011709582D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    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> (185)
186

>  <Formula> (185)
C21H22ClN

>  <MolWeight> (185)
323.85908

>  <Item Name> (185)
Cyproheptadine hydrochloride (Periactin)

>  <Catalog Number> (185)
S2044

>  <Synonyms> (185)
N/A

>  <Target> (185)
Histamine Receptor

>  <Form> (185)
Hydrochloride

>  <URL> (185)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

>  <CAS Number> (185)
969-33-5

>  <ALogP> (185)
4.744

>  <HBA_Count> (185)
0

>  <HBD_Count> (185)
0

>  <Num_RotatableBonds> (185)
0

>  <Name> (185)
Cyproheptadine hydrochloride.cdx

$$$$
Memantine HCl.cdx
csChFnd80/09011709582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (186)
187

>  <Formula> (186)
C12H22ClN

>  <MolWeight> (186)
215.76278

>  <Item Name> (186)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (186)
S2043

>  <Synonyms> (186)
N/A

>  <Target> (186)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (186)
Hydrochloride

>  <URL> (186)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (186)
41100-52-1

>  <ALogP> (186)
2.289

>  <HBA_Count> (186)
0

>  <HBD_Count> (186)
1

>  <Num_RotatableBonds> (186)
0

>  <Name> (186)
Memantine HCl.cdx

$$$$
Metoprolol tartrate.cdx
csChFnd80/09011709582D

 48 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (187)
188

>  <Formula> (187)
C34H56N2O12

>  <MolWeight> (187)
684.81464

>  <Item Name> (187)
Metoprolol tartrate

>  <Catalog Number> (187)
S1856

>  <Synonyms> (187)
N/A

>  <Target> (187)
Adrenergic Receptor

>  <Form> (187)
Tartrate

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

>  <CAS Number> (187)
392-17-7

>  <ALogP> (187)
-3.559

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>  <Name> (187)
Metoprolol tartrate.cdx

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (188)
189

>  <Formula> (188)
C12H19NO10

>  <MolWeight> (188)
337.27996

>  <Item Name> (188)
Noradrenaline bitartrate monohydrate (Levoph

>  <Catalog Number> (188)
S2615

>  <Synonyms> (188)
N/A

>  <Target> (188)
Adrenergic Receptor

>  <Form> (188)
 bitartrate monohydrate

>  <URL> (188)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

>  <CAS Number> (188)
108341-18-0

>  <ALogP> (188)
-4.409

>  <HBA_Count> (188)
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>  <HBD_Count> (188)
6

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5

>  <Name> (188)
Noradrenaline bitartrate.cdx

$$$$
Orphenadrine citrate.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (189)
190

>  <Formula> (189)
C24H31NO8

>  <MolWeight> (189)
461.50484

>  <Item Name> (189)
Orphenadrine citrate (Norflex)

>  <Catalog Number> (189)
S2054

>  <Synonyms> (189)
N/A

>  <Target> (189)
AChR

>  <Form> (189)
Citrate

>  <URL> (189)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

>  <CAS Number> (189)
4682-36-4

>  <ALogP> (189)
-0.483

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>  <Name> (189)
Orphenadrine citrate.cdx

$$$$
Acetylcholine chloride.cdx
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>  <Mol_ID> (190)
191

>  <Formula> (190)
C7H16ClNO2

>  <MolWeight> (190)
181.66044

>  <Item Name> (190)
Acetylcholine chloride

>  <Catalog Number> (190)
S1805

>  <Synonyms> (190)
N/A

>  <Form> (190)
Chloride

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

>  <CAS Number> (190)
60-31-1

>  <ALogP> (190)
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>  <Name> (190)
Acetylcholine chloride.cdx

$$$$
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>  <Mol_ID> (191)
192

>  <Formula> (191)
C24H25FO5S

>  <MolWeight> (191)
444.5157032

>  <Item Name> (191)
Canagliflozin

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S2760

>  <Synonyms> (191)
N/A

>  <Target> (191)
SGLT

>  <Form> (191)
Free Base

>  <URL> (191)
http://www.selleckchem.com/products/canagliflozin.html

>  <CAS Number> (191)
842133-18-0

>  <ALogP> (191)
3.446

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1

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>  <Name> (191)
Canagliflozin.cdx

$$$$
GW842166x.cdx
csChFnd80/09011709582D

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193

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>  <Target> (192)
Cannabinoid Receptor

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Free Base

>  <URL> (192)
http://www.selleckchem.com/products/gw-842166x.html

>  <CAS Number> (192)
666260-75-9

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GW842166x.cdx

$$$$
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csChFnd80/09011709582D

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>  <Mol_ID> (193)
194

>  <Formula> (193)
C20H24N4O4

>  <MolWeight> (193)
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>  <Item Name> (193)
Istradefylline (KW-6002)

>  <Catalog Number> (193)
S2790

>  <Synonyms> (193)
N/A

>  <Target> (193)
Adenosine Receptor

>  <Form> (193)
Free Base

>  <URL> (193)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

>  <CAS Number> (193)
155270-99-8

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Istradefylline (KW-6002).cdx

$$$$
Rimonabant.cdx
csChFnd80/09011709582D

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>  <Formula> (194)
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>  <MolWeight> (194)
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>  <Item Name> (194)
Rimonabant (SR141716)

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S3021

>  <Synonyms> (194)
N/A

>  <Target> (194)
Cannabinoid Receptor

>  <Form> (194)
Free Base

>  <URL> (194)
http://www.selleckchem.com/products/rimonabant-sr141716.html

>  <CAS Number> (194)
168273-06-1

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Rimonabant.cdx

$$$$
VU 0357121.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (195)
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C17H17F2NO2

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VU 0357121
VU 0357121
VU 0357121

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N/A

>  <Target> (195)
GluR

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433967-28-3

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VU 0357121.cdx

$$$$
Synephrine hydrochloride.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (196)
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>  <Formula> (196)
C9H14ClNO2

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>  <Item Name> (196)
Synephrine HCl

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>  <Synonyms> (196)
N/A

>  <Target> (196)
Adrenergic Receptor

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Hydrochloride

>  <URL> (196)
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5985-28-4

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$$$$
Sodium valproate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (197)
198

>  <Formula> (197)
C8H15NaO2

>  <MolWeight> (197)
166.19327

>  <Item Name> (197)
Valproic acid sodium salt (Sodium valproate)

>  <Catalog Number> (197)
S1168

>  <Synonyms> (197)
N/A

>  <Target> (197)
GABA Receptor, HDAC

>  <Form> (197)
Sodium salt 

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

>  <CAS Number> (197)
1069-66-5

>  <ALogP> (197)
1.275

>  <HBA_Count> (197)
0

>  <HBD_Count> (197)
0

>  <Num_RotatableBonds> (197)
5

>  <Name> (197)
Sodium valproate.cdx

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (198)
199

>  <Formula> (198)
C22H35NO8

>  <MolWeight> (198)
441.5152

>  <Item Name> (198)
Bisoprolol fumarate

>  <Catalog Number> (198)
S1206

>  <Synonyms> (198)
Zebeta

>  <Target> (198)
Adrenergic Receptor

>  <Form> (198)
fumarate

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

>  <CAS Number> (198)
104344-23-2

>  <ALogP> (198)
-0.635

>  <HBA_Count> (198)
5

>  <HBD_Count> (198)
2

>  <Num_RotatableBonds> (198)
14

>  <Name> (198)
Bisoprolol Fumarate.cdx

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/09011709582D

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>  <Mol_ID> (199)
200

>  <Formula> (199)
C14H22N2O

>  <MolWeight> (199)
234.33728

>  <Item Name> (199)
Lidocaine (Alphacaine)

>  <Catalog Number> (199)
S1357

>  <Synonyms> (199)
Alphacaine, Xylocaine, lignocaine

>  <Target> (199)
Histamine Receptor

>  <Form> (199)
Free Base

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

>  <CAS Number> (199)
137-58-6

>  <ALogP> (199)
2.626

>  <HBA_Count> (199)
1

>  <HBD_Count> (199)
1

>  <Num_RotatableBonds> (199)
5

>  <Name> (199)
ALPHACAINE (lidocaine).cdx

$$$$

csChFnd80/09011709582D

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>  <Mol_ID> (200)
201

>  <Formula> (200)
C19H24BrNO5S2

>  <MolWeight> (200)
490.43156

>  <Item Name> (200)
Tiotropium Bromide hydrate

>  <Catalog Number> (200)
S2547

>  <Synonyms> (200)
N/A

>  <Target> (200)
AChR

>  <Form> (200)
quaternary-N bromide salt&hydrate

>  <URL> (200)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

>  <CAS Number> (200)
139404-48-1

>  <ALogP> (200)
-1.727

>  <HBA_Count> (200)
3

>  <HBD_Count> (200)
0

>  <Num_RotatableBonds> (200)
5

$$$$
ADX47273.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (201)
202

>  <Formula> (201)
C20H17F2N3O2

>  <MolWeight> (201)
369.3646864

>  <Item Name> (201)
ADX-47273

>  <Catalog Number> (201)
S2690

>  <Synonyms> (201)
N/A

>  <Target> (201)
GluR

>  <Form> (201)
Free Base

>  <URL> (201)
http://www.selleckchem.com/products/adx-47273.html

>  <CAS Number> (201)
851881-60-2

>  <ALogP> (201)
3.577

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4

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0

>  <Num_RotatableBonds> (201)
3

>  <Name> (201)
ADX47273.cdx

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/09011709582D

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   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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  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
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (202)
203

>  <Formula> (202)
C18H30ClNO3

>  <MolWeight> (202)
343.8887

>  <Item Name> (202)
Betaxolol hydrochloride (Betoptic)

>  <Catalog Number> (202)
S1827

>  <Synonyms> (202)
Lokren ,Kerlone

>  <Target> (202)
Adrenergic Receptor

>  <Form> (202)
Hydrochloride

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

>  <CAS Number> (202)
63659-19-8

>  <ALogP> (202)
2.959

>  <HBA_Count> (202)
2

>  <HBD_Count> (202)
2

>  <Num_RotatableBonds> (202)
11

>  <Name> (202)
Betaxolol hydrochloride.cdx

$$$$
Estradiol Valerate.cdx
csChFnd80/09011709582D

 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
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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2266    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    6.7302    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
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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
  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  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (203)
204

>  <Formula> (203)
C23H32O3

>  <MolWeight> (203)
356.49838

>  <Item Name> (203)
Estradiol valerate

>  <Catalog Number> (203)
S3149

>  <Synonyms> (203)
N/A

>  <Target> (203)
Estrogen/progestogen Receptor

>  <Form> (203)
Free Base

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

>  <CAS Number> (203)
979-32-8

>  <ALogP> (203)
5.796

>  <HBA_Count> (203)
2

>  <HBD_Count> (203)
1

>  <Num_RotatableBonds> (203)
5

>  <Name> (203)
Estradiol Valerate.cdx

$$$$
Benztropine mesylate.cdx
csChFnd80/09011709582D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3246    1.4000    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  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 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 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
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 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (204)
205

>  <Formula> (204)
C22H29NO4S

>  <MolWeight> (204)
403.53496

>  <Item Name> (204)
Benztropine mesylate

>  <Catalog Number> (204)
S3163

>  <Synonyms> (204)
N/A

>  <Target> (204)
Histamine Receptor

>  <Form> (204)
Mesylate

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

>  <CAS Number> (204)
132-17-2

>  <ALogP> (204)
3.461

>  <HBA_Count> (204)
1

>  <HBD_Count> (204)
0

>  <Num_RotatableBonds> (204)
4

>  <Name> (204)
Benztropine mesylate.cdx

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/09011709582D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
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  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (205)
206

>  <Formula> (205)
C8H14Cl2N2

>  <MolWeight> (205)
209.11616

>  <Item Name> (205)
Betahistine 2HCl

>  <Catalog Number> (205)
S3176

>  <Synonyms> (205)
N/A

>  <Target> (205)
Histamine Receptor

>  <Form> (205)
2HCl

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

>  <CAS Number> (205)
5579-84-0

>  <ALogP> (205)
1.444

>  <HBA_Count> (205)
1

>  <HBD_Count> (205)
1

>  <Num_RotatableBonds> (205)
3

>  <Name> (205)
Betahistine dihydrochloride.cdx

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/09011709582D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3834    8.2595    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
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  1  0  0  0  0
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 25 26  1  0  0  0  0
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 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (206)
207

>  <Formula> (206)
C22H27BrN2O2S

>  <MolWeight> (206)
463.43098

>  <Item Name> (206)
Eletriptan HBr

>  <Catalog Number> (206)
S3180

>  <Synonyms> (206)
N/A

>  <Target> (206)
5-HT Receptor

>  <Form> (206)
HBr

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

>  <CAS Number> (206)
177834-92-3

>  <ALogP> (206)
4.929

>  <HBA_Count> (206)
2

>  <HBD_Count> (206)
1

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Eletriptan hydrobromide.cdx

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (207)
208

>  <Formula> (207)
C21H26Cl2F3N3S

>  <MolWeight> (207)
480.4174496

>  <Item Name> (207)
Trifluoperazine 2HCl

>  <Catalog Number> (207)
S3201

>  <Synonyms> (207)
N/A

>  <Target> (207)
Dopamine Receptor

>  <Form> (207)
2HCl

>  <URL> (207)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

>  <CAS Number> (207)
440-17-5

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5.739

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0

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0

>  <Num_RotatableBonds> (207)
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Trifluoperazine dihydrochloride.cdx

$$$$
Meptazinol hydrochloride.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (208)
209

>  <Formula> (208)
C15H24ClNO

>  <MolWeight> (208)
269.81016

>  <Item Name> (208)
Meptazinol HCl

>  <Catalog Number> (208)
S3204

>  <Synonyms> (208)
N/A

>  <Target> (208)
Opioid Receptor

>  <Form> (208)
HCl

>  <URL> (208)
http://www.selleckchem.com/products/meptazinol-hydrochloride.html

>  <CAS Number> (208)
59263-76-2

>  <ALogP> (208)
3.914

>  <HBA_Count> (208)
0

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Meptazinol hydrochloride.cdx

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (209)
210

>  <Formula> (209)
C9H12ClNO3

>  <MolWeight> (209)
217.64948

>  <Item Name> (209)
Adrenalone HCl

>  <Catalog Number> (209)
S3185

>  <Synonyms> (209)
N/A

>  <Target> (209)
Adrenergic Receptor

>  <Form> (209)
HCl

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

>  <CAS Number> (209)
62-13-5

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Adrenalone hydrochloride.cdx

$$$$
Azacyclonol.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (210)
211

>  <Formula> (210)
C18H21NO

>  <MolWeight> (210)
267.36544

>  <Item Name> (210)
Azacyclonol

>  <Catalog Number> (210)
S3196

>  <Synonyms> (210)
N/A

>  <Target> (210)
5-HT Receptor

>  <Form> (210)
Free Base

>  <URL> (210)
http://www.selleckchem.com/products/azacyclonol.html

>  <CAS Number> (210)
115-46-8

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2.846

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0

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1

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3

>  <Name> (210)
Azacyclonol.cdx

$$$$
Xylazine HCl.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (211)
212

>  <Formula> (211)
C12H17ClN2S

>  <MolWeight> (211)
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>  <Item Name> (211)
Xylazine HCl

>  <Catalog Number> (211)
S2516

>  <Synonyms> (211)
N/A

>  <Target> (211)
Adrenergic Receptor

>  <Form> (211)
Hydrochloride

>  <URL> (211)
http://www.selleckchem.com/products/Xylazine(Rompun).html

>  <CAS Number> (211)
23076-35-9

>  <ALogP> (211)
3.647

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1

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1

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2

>  <Name> (211)
Xylazine HCl.cdx

$$$$
Catharanthine.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (212)
213

>  <Formula> (212)
C21H24N2O2

>  <MolWeight> (212)
336.42746

>  <Item Name> (212)
Catharanthine

>  <Catalog Number> (212)
S3202

>  <Synonyms> (212)
N/A

>  <Target> (212)
AChR

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/catharanthine.html

>  <CAS Number> (212)
2468-21-5

>  <ALogP> (212)
3.877

>  <HBA_Count> (212)
2

>  <HBD_Count> (212)
1

>  <Num_RotatableBonds> (212)
3

>  <Name> (212)
Catharanthine.cdx

$$$$
Fexofenadine HCl.cdx
csChFnd80/09011709582D

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 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (213)
214

>  <Formula> (213)
C32H40ClNO4

>  <MolWeight> (213)
538.1173

>  <Item Name> (213)
Fexofenadine HCl

>  <Catalog Number> (213)
S3208

>  <Synonyms> (213)
N/A

>  <Target> (213)
Histamine Receptor

>  <Form> (213)
HCl

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

>  <CAS Number> (213)
153439-40-8

>  <ALogP> (213)
2.989

>  <HBA_Count> (213)
1

>  <HBD_Count> (213)
1

>  <Num_RotatableBonds> (213)
10

>  <Name> (213)
Fexofenadine HCl.cdx

$$$$
ARN-509.cdx
csChFnd80/09011709582D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.7715    5.1562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (214)
215

>  <Formula> (214)
C21H15F4N5O2S

>  <MolWeight> (214)
477.4347128

>  <Item Name> (214)
ARN-509

>  <Catalog Number> (214)
S2840

>  <Synonyms> (214)
N/A

>  <Target> (214)
Adrenergic Receptor

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/arn-509.html

>  <CAS Number> (214)
956104-40-8

>  <ALogP> (214)
4.452

>  <HBA_Count> (214)
3

>  <HBD_Count> (214)
1

>  <Num_RotatableBonds> (214)
4

>  <Name> (214)
ARN-509.cdx

$$$$
Azilsartan.cdx
csChFnd80/09011709582D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (215)
216

>  <Formula> (215)
C25H20N4O5

>  <MolWeight> (215)
456.4501

>  <Item Name> (215)
Azilsartan (TAK-536)

>  <Catalog Number> (215)
S3046

>  <Synonyms> (215)
N/A

>  <Target> (215)
RAAS

>  <Form> (215)
Free Base

>  <URL> (215)
http://www.selleckchem.com/products/azilsartan-tak-536.html

>  <CAS Number> (215)
147403-03-0

>  <ALogP> (215)
4.662

>  <HBA_Count> (215)
6

>  <HBD_Count> (215)
1

>  <Num_RotatableBonds> (215)
7

>  <Name> (215)
Azilsartan.cdx

$$$$
BML-190.cdx
csChFnd80/09011709582D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (216)
217

>  <Formula> (216)
C23H23ClN2O4

>  <MolWeight> (216)
426.89272

>  <Item Name> (216)
BML-190

>  <Catalog Number> (216)
S2854

>  <Synonyms> (216)
Indomethacin Morpholinylamide

>  <Target> (216)
Cannabinoid Receptor

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/bml-190.html

>  <CAS Number> (216)
2854-32-2

>  <ALogP> (216)
3.707

>  <HBA_Count> (216)
4

>  <HBD_Count> (216)
0

>  <Num_RotatableBonds> (216)
4

>  <Name> (216)
BML-190.cdx

$$$$
Equol.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (217)
218

>  <Formula> (217)
C15H14O3

>  <MolWeight> (217)
242.26986

>  <Item Name> (217)
Equol

>  <Catalog Number> (217)
S2450

>  <Synonyms> (217)
N/A

>  <Target> (217)
Estrogen/progestogen Receptor

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/equol.html

>  <CAS Number> (217)
531-95-3

>  <ALogP> (217)
3.211

>  <HBA_Count> (217)
1

>  <HBD_Count> (217)
2

>  <Num_RotatableBonds> (217)
1

>  <Name> (217)
Equol.cdx

$$$$
SB-269970 HCl.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (218)
219

>  <Formula> (218)
C18H29ClN2O3S

>  <MolWeight> (218)
388.95246

>  <Item Name> (218)
SB-269970 HCl

>  <Catalog Number> (218)
S2849

>  <Synonyms> (218)
N/A

>  <Target> (218)
5-HT Receptor

>  <Form> (218)
Hydrochloride

>  <URL> (218)
http://www.selleckchem.com/products/sb-269970-hcl.html

>  <CAS Number> (218)
261901-57-9

>  <ALogP> (218)
2.946

>  <HBA_Count> (218)
2

>  <HBD_Count> (218)
1

>  <Num_RotatableBonds> (218)
5

>  <Name> (218)
SB-269970 HCl.cdx

$$$$
AM251.cdx
csChFnd80/09011709582D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (219)
220

>  <Formula> (219)
C22H21Cl2IN4O

>  <MolWeight> (219)
555.23881

>  <Item Name> (219)
AM251

>  <Catalog Number> (219)
S2819

>  <Synonyms> (219)
N/A

>  <Target> (219)
Cannabinoid Receptor

>  <Form> (219)
Free Base

>  <URL> (219)
http://www.selleckchem.com/products/am251.html

>  <CAS Number> (219)
183232-66-8

>  <ALogP> (219)
6.527

>  <HBA_Count> (219)
2

>  <HBD_Count> (219)
1

>  <Num_RotatableBonds> (219)
4

>  <Name> (219)
AM251.cdx

$$$$
Otilonium Bromide.cdx
csChFnd80/09011709582D

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    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4715    0.8501    0.0000 Br  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 23  1  0  0  0  0
 16 22  1  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  4  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
 32 33  1  0  0  0  0
  3 32  1  0  0  0  0
 34 35  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
>  <Mol_ID> (220)
221

>  <Formula> (220)
C29H43BrN2O4

>  <MolWeight> (220)
563.56672

>  <Item Name> (220)
Otilonium Bromide

>  <Catalog Number> (220)
S3047

>  <Synonyms> (220)
N/A

>  <Target> (220)
AChR

>  <Form> (220)
quaternary-N bromide salt

>  <URL> (220)
http://www.selleckchem.com/products/otilonium-bromide.html

>  <CAS Number> (220)
26095-59-0

>  <ALogP> (220)
2.67

>  <HBA_Count> (220)
4

>  <HBD_Count> (220)
1

>  <Num_RotatableBonds> (220)
17

>  <Name> (220)
Otilonium Bromide.cdx

$$$$
Bosentan hydrate.cdx
csChFnd80/09011709582D

 40 42  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 11 17  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 25 30  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 15 32  1  0  0  0  0
 10 13  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  4 36  1  0  0  0  0
M  END
>  <Mol_ID> (221)
222

>  <Formula> (221)
C27H31N5O7S

>  <MolWeight> (221)
569.62934

>  <Item Name> (221)
Bosentan Hydrate

>  <Catalog Number> (221)
S3051

>  <Synonyms> (221)
N/A

>  <Target> (221)
ETA Receptor

>  <Form> (221)
Hydrate

>  <URL> (221)
http://www.selleckchem.com/products/bosentan-hydrate.html

>  <CAS Number> (221)
157212-55-0

>  <ALogP> (221)
3.741

>  <HBA_Count> (221)
9

>  <HBD_Count> (221)
2

>  <Num_RotatableBonds> (221)
11

>  <Name> (221)
Bosentan hydrate.cdx

$$$$
VUF 10166.cdx
csChFnd80/09011709582D

 18 20  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
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    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
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (222)
223

>  <Formula> (222)
C13H15ClN4

>  <MolWeight> (222)
262.738

>  <Item Name> (222)
VUF 10166

>  <Catalog Number> (222)
S2865

>  <Synonyms> (222)
N/A

>  <Target> (222)
5-HT Receptor

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/vuf-10166.html

>  <CAS Number> (222)
155584-74-0

>  <ALogP> (222)
2.826

>  <HBA_Count> (222)
2

>  <HBD_Count> (222)
0

>  <Num_RotatableBonds> (222)
1

>  <Name> (222)
VUF 10166.cdx

$$$$
Alverine citrate.cdx
csChFnd80/09011709582D

 34 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    3.5000    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
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 10 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 28  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <Mol_ID> (223)
224

>  <Formula> (223)
C26H35NO7

>  <MolWeight> (223)
473.5586

>  <Item Name> (223)
Alverine Citrate

>  <Catalog Number> (223)
S3054

>  <Synonyms> (223)
N/A

>  <Target> (223)
OX Receptor

>  <Form> (223)
Citrate

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

>  <CAS Number> (223)
5560-59-8

>  <ALogP> (223)
1.037

>  <HBA_Count> (223)
3

>  <HBD_Count> (223)
0

>  <Num_RotatableBonds> (223)
14

>  <Name> (223)
Alverine citrate.cdx

$$$$
Solifenacin succinate.cdx
csChFnd80/09011709582D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1810    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782    9.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0770    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    8.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  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
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (224)
225

>  <Formula> (224)
C27H32N2O6

>  <MolWeight> (224)
480.55278

>  <Item Name> (224)
Solifenacin succinate

>  <Catalog Number> (224)
S3048

>  <Synonyms> (224)
N/A

>  <Target> (224)
AChR

>  <Form> (224)
Succinate

>  <URL> (224)
http://www.selleckchem.com/products/solifenacin-succinate.html

>  <CAS Number> (224)
242478-38-2

>  <ALogP> (224)
0.635

>  <HBA_Count> (224)
4

>  <HBD_Count> (224)
0

>  <Num_RotatableBonds> (224)
6

>  <Name> (224)
Solifenacin succinate.cdx

$$$$
Forskolin.cdx
csChFnd80/09011709582D

 30 32  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  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  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
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    5.6000    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
    0.0000    0.7000    0.0000 C   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
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    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
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    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
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  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
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
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 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (225)
226

>  <Formula> (225)
C22H34O7

>  <MolWeight> (225)
410.50116

>  <Item Name> (225)
Forskolin

>  <Catalog Number> (225)
S2449

>  <Synonyms> (225)
Coleonol

>  <Target> (225)
cAMP

>  <Form> (225)
Free Base

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

>  <CAS Number> (225)
66575-29-9

>  <ALogP> (225)
0.837

>  <HBA_Count> (225)
4

>  <HBD_Count> (225)
2

>  <Num_RotatableBonds> (225)
3

>  <Name> (225)
Forskolin.cdx

$$$$
Epinephrine HCl.cdx
csChFnd80/09011709582D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    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  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
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (226)
227

>  <Formula> (226)
C9H14ClNO3

>  <MolWeight> (226)
219.66536

>  <Item Name> (226)
Epinephrine HCl (Adrenaline)

>  <Catalog Number> (226)
S3061

>  <Synonyms> (226)
N/A

>  <Target> (226)
Adrenergic Receptor

>  <Form> (226)
HCl

>  <URL> (226)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

>  <CAS Number> (226)
55-31-2

>  <ALogP> (226)
0.754

>  <HBA_Count> (226)
0

>  <HBD_Count> (226)
4

>  <Num_RotatableBonds> (226)
3

>  <Name> (226)
Epinephrine HCl.cdx

$$$$
Naloxone HCL.cdx
csChFnd80/09011709582D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    7.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2710    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   10.6065    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  2  0  0  0  0
  2  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  1  0  0  0
  2 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (227)
228

>  <Formula> (227)
C19H22ClNO4

>  <MolWeight> (227)
363.83528

>  <Item Name> (227)
Naloxone HCl

>  <Catalog Number> (227)
S3066

>  <Synonyms> (227)
N/A

>  <Target> (227)
Opioid Receptor

>  <Form> (227)
HCl

>  <URL> (227)
http://www.selleckchem.com/products/naloxone-hcl.html

>  <CAS Number> (227)
357-08-4

>  <ALogP> (227)
1.835

>  <HBA_Count> (227)
2

>  <HBD_Count> (227)
1

>  <Num_RotatableBonds> (227)
2

>  <Name> (227)
Naloxone HCL.cdx

$$$$
Pircetam.cdx
csChFnd80/09011709582D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (228)
229

>  <Formula> (228)
C6H10N2O2

>  <MolWeight> (228)
142.1558

>  <Item Name> (228)
Piracetam

>  <Catalog Number> (228)
S3070

>  <Synonyms> (228)
N/A

>  <Target> (228)
GluR

>  <Form> (228)
Free Base

>  <URL> (228)
http://www.selleckchem.com/products/piracetam.html

>  <CAS Number> (228)
7491-74-9

>  <ALogP> (228)
-1.312

>  <HBA_Count> (228)
2

>  <HBD_Count> (228)
1

>  <Num_RotatableBonds> (228)
2

>  <Name> (228)
Pircetam.cdx

$$$$
Dexmedetomidine.cdx
csChFnd80/09011709582D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (229)
230

>  <Formula> (229)
C13H16N2

>  <MolWeight> (229)
200.27954

>  <Item Name> (229)
Dexmedetomidine

>  <Catalog Number> (229)
S3075

>  <Synonyms> (229)
N/A

>  <Target> (229)
Adrenergic Receptor

>  <Form> (229)
Free Base

>  <URL> (229)
http://www.selleckchem.com/products/dexmedetomidine.html

>  <CAS Number> (229)
113775-47-6

>  <ALogP> (229)
2.996

>  <HBA_Count> (229)
1

>  <HBD_Count> (229)
1

>  <Num_RotatableBonds> (229)
2

>  <Name> (229)
Dexmedetomidine.cdx

$$$$
MRS 2578.cdx
csChFnd80/09011709582D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (230)
231

>  <Formula> (230)
C20H20N6S4

>  <MolWeight> (230)
472.673

>  <Item Name> (230)
MRS 2578

>  <Catalog Number> (230)
S2855

>  <Synonyms> (230)
N/A

>  <Target> (230)
P2 Receptor

>  <Form> (230)
Free Base

>  <URL> (230)
http://www.selleckchem.com/products/mrs-2578.html

>  <CAS Number> (230)
711019-86-2

>  <ALogP> (230)
7.004

>  <HBA_Count> (230)
2

>  <HBD_Count> (230)
4

>  <Num_RotatableBonds> (230)
13

>  <Name> (230)
MRS 2578.cdx

$$$$
Rupatadine fumarate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (231)
232

>  <Formula> (231)
C30H30ClN3O4

>  <MolWeight> (231)
532.0299

>  <Item Name> (231)
Rupatadine Fumarate

>  <Catalog Number> (231)
S3052

>  <Synonyms> (231)
N/A

>  <Target> (231)
Histamine Receptor

>  <Form> (231)
Fumarate

>  <URL> (231)
http://www.selleckchem.com/products/rupatadine-fumarate.html

>  <CAS Number> (231)
182349-12-8

>  <ALogP> (231)
2.672

>  <HBA_Count> (231)
4

>  <HBD_Count> (231)
0

>  <Num_RotatableBonds> (231)
4

>  <Name> (231)
Rupatadine fumarate.cdx

$$$$
VU 0364770.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (232)
233

>  <Formula> (232)
C12H9ClN2O

>  <MolWeight> (232)
232.66566

>  <Item Name> (232)
VU 0364770

>  <Catalog Number> (232)
S2862

>  <Synonyms> (232)
N/A

>  <Target> (232)
GluR

>  <Form> (232)
Free Base

>  <URL> (232)
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>  <CAS Number> (232)
61350-00-3

>  <ALogP> (232)
2.557

>  <HBA_Count> (232)
2

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>  <Num_RotatableBonds> (232)
2

>  <Name> (232)
VU 0364770.cdx

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (233)
234

>  <Formula> (233)
C20H19NO4

>  <MolWeight> (233)
337.36916

>  <Item Name> (233)
(-)-MK 801 maleate

>  <Catalog Number> (233)
S2857

>  <Synonyms> (233)
C13737

>  <Target> (233)
NMDA

>  <Form> (233)
maleate

>  <URL> (233)
http://www.selleckchem.com/products/dizocilpine-mk-801.html

>  <CAS Number> (233)
121917-57-5

>  <ALogP> (233)
0.376

>  <HBA_Count> (233)
2

>  <HBD_Count> (233)
1

>  <Num_RotatableBonds> (233)
2

>  <Name> (233)
(-)-MK 801 maleate.cdx

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/09011709582D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (234)
235

>  <Formula> (234)
C16H32Br2N2

>  <MolWeight> (234)
412.24668

>  <Item Name> (234)
IEM 1754 dihydrobroMide

>  <Catalog Number> (234)
S2860

>  <Synonyms> (234)
N/A

>  <Target> (234)
5-HT Receptor

>  <Form> (234)
DihydrobroMide

>  <URL> (234)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

>  <CAS Number> (234)
162831-31-4

>  <ALogP> (234)
3.51

>  <HBA_Count> (234)
0

>  <HBD_Count> (234)
2

>  <Num_RotatableBonds> (234)
7

>  <Name> (234)
IEM 1754 dihydrobroMide.cdx

$$$$
Indacaterol Maleate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (235)
236

>  <Formula> (235)
C28H32N2O7

>  <MolWeight> (235)
508.56288

>  <Item Name> (235)
Indacaterol Maleate

>  <Catalog Number> (235)
S3083

>  <Synonyms> (235)
N/A

>  <Target> (235)
Adrenergic Receptor

>  <Form> (235)
Maleate

>  <URL> (235)
http://www.selleckchem.com/products/indacaterol-maleate.html

>  <CAS Number> (235)
753498-25-8

>  <ALogP> (235)
1.264

>  <HBA_Count> (235)
3

>  <HBD_Count> (235)
4

>  <Num_RotatableBonds> (235)
8

>  <Name> (235)
Indacaterol Maleate.cdx

$$$$
VU 0361737.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (236)
237

>  <Formula> (236)
C13H11ClN2O2

>  <MolWeight> (236)
262.69164

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VU 0361737

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S2892

>  <Synonyms> (236)
N/A

>  <Target> (236)
GluR

>  <Form> (236)
Free Base

>  <URL> (236)
http://www.selleckchem.com/products/vu-0361737.html

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1161205-04-4

>  <ALogP> (236)
2.54

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3

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3

>  <Name> (236)
VU 0361737.cdx

$$$$
SB 742457.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (237)
238

>  <Formula> (237)
C19H19N3O2S

>  <MolWeight> (237)
353.43806

>  <Item Name> (237)
SB-742457

>  <Catalog Number> (237)
S2894

>  <Synonyms> (237)
GSK-742457

>  <Target> (237)
5-HT Receptor

>  <Form> (237)
Free Base

>  <URL> (237)
http://www.selleckchem.com/products/sb-742457.html

>  <CAS Number> (237)
607742-69-8

>  <ALogP> (237)
2.702

>  <HBA_Count> (237)
3

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1

>  <Num_RotatableBonds> (237)
3

>  <Name> (237)
SB 742457.cdx

$$$$
JNJ7777120.cdx
csChFnd80/09011709582D

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239

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277.74934

>  <Item Name> (238)
JNJ-7777120

>  <Catalog Number> (238)
S2905

>  <Synonyms> (238)
JNJ 7777120

>  <Target> (238)
Histamine Receptor

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/jnj-7777120.html

>  <CAS Number> (238)
459168-41-3

>  <ALogP> (238)
2.45

>  <HBA_Count> (238)
1

>  <HBD_Count> (238)
1

>  <Num_RotatableBonds> (238)
1

>  <Name> (238)
JNJ7777120.cdx

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/09011709582D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    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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 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (239)
240

>  <Formula> (239)
C23H27Cl2N3O2

>  <MolWeight> (239)
448.38538

>  <Item Name> (239)
Aripiprazole (Abilify)

>  <Catalog Number> (239)
S1975

>  <Synonyms> (239)
N/A

>  <Target> (239)
5-HT Receptor

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/aripiprazole-abilify.html

>  <CAS Number> (239)
129722-12-9

>  <ALogP> (239)
4.998

>  <HBA_Count> (239)
2

>  <HBD_Count> (239)
1

>  <Num_RotatableBonds> (239)
7

>  <Name> (239)
ABILIFY (aripiprazole).cdx

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/09011709582D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    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
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  5  6  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
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (240)
241

>  <Formula> (240)
C18H20ClNOS

>  <MolWeight> (240)
333.8755

>  <Item Name> (240)
Duloxetine HCl (Cymbalta)

>  <Catalog Number> (240)
S2084

>  <Synonyms> (240)
N/A

>  <Target> (240)
5-HT Receptor

>  <Form> (240)
HCl

>  <URL> (240)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

>  <CAS Number> (240)
136434-34-9

>  <ALogP> (240)
4.228

>  <HBA_Count> (240)
1

>  <HBD_Count> (240)
1

>  <Num_RotatableBonds> (240)
6

>  <Name> (240)
Duloxetine hydrochloride.cdx

$$$$
Almotriptan malate.cdx
csChFnd80/09011709582D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  9  1  0  0  0  0
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 18  5  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (241)
242

>  <Formula> (241)
C21H31N3O7S

>  <MolWeight> (241)
469.55174

>  <Item Name> (241)
Almotriptan malate (Axert)

>  <Catalog Number> (241)
S2096

>  <Synonyms> (241)
N/A

>  <Target> (241)
5-HT Receptor

>  <Form> (241)
Malate

>  <URL> (241)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (241)
181183-52-8

>  <ALogP> (241)
-1.943

>  <HBA_Count> (241)
4

>  <HBD_Count> (241)
2

>  <Num_RotatableBonds> (241)
9

>  <Name> (241)
Almotriptan malate.cdx

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/09011709582D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (242)
243

>  <Formula> (242)
C19H21ClFNO3

>  <MolWeight> (242)
365.8263432

>  <Item Name> (242)
Paroxetine HCl

>  <Catalog Number> (242)
S3005

>  <Synonyms> (242)
N/A

>  <Target> (242)
5-HT Receptor

>  <Form> (242)
Hydrochloride

>  <URL> (242)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (242)
78246-49-8

>  <ALogP> (242)
3.611

>  <HBA_Count> (242)
3

>  <HBD_Count> (242)
1

>  <Num_RotatableBonds> (242)
4

>  <Name> (242)
Paroxetine hydrochloride.cdx

$$$$
Terazosin hydrochloride.cdx
csChFnd80/09011709582D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (243)
244

>  <Formula> (243)
C19H30ClN5O6

>  <MolWeight> (243)
459.9244

>  <Item Name> (243)
Terazosin HCl Dihydrate

>  <Catalog Number> (243)
S2059

>  <Synonyms> (243)
N/A

>  <Target> (243)
Adrenergic Receptor

>  <Form> (243)
HCl & Dihydrate

>  <URL> (243)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

>  <CAS Number> (243)
70024-40-7

>  <ALogP> (243)
1.348

>  <HBA_Count> (243)
6

>  <HBD_Count> (243)
1

>  <Num_RotatableBonds> (243)
4

>  <Name> (243)
Terazosin hydrochloride.cdx

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/09011709582D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8324   10.8850    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
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  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 19  1  0  0  0  0
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 29 23  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (244)
245

>  <Formula> (244)
C27H37ClN2O5

>  <MolWeight> (244)
505.04608

>  <Item Name> (244)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (244)
S2086

>  <Synonyms> (244)
N/A

>  <Target> (244)
Adrenergic Receptor

>  <Form> (244)
HCl

>  <URL> (244)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (244)
148849-67-6

>  <ALogP> (244)
3.753

>  <HBA_Count> (244)
5

>  <HBD_Count> (244)
0

>  <Num_RotatableBonds> (244)
10

>  <Name> (244)
Ivabradine hydrocloride.cdx

$$$$
Betaxolol.cdx
csChFnd80/09011709582D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (245)
246

>  <Formula> (245)
C18H29NO3

>  <MolWeight> (245)
307.42776

>  <Item Name> (245)
Betaxolol (Betoptic)

>  <Catalog Number> (245)
S2091

>  <Synonyms> (245)
N/A

>  <Target> (245)
Adrenergic Receptor

>  <Form> (245)
Free Base

>  <URL> (245)
http://www.selleckchem.com/products/betaxolol-betoptic.html

>  <CAS Number> (245)
659-18-7

>  <ALogP> (245)
2.577

>  <HBA_Count> (245)
2

>  <HBD_Count> (245)
2

>  <Num_RotatableBonds> (245)
11

>  <Name> (245)
Betaxolol.cdx

$$$$
Detomidine hydrochloride.cdx
csChFnd80/09011709582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    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> (246)
247

>  <Formula> (246)
C12H15ClN2

>  <MolWeight> (246)
222.7139

>  <Item Name> (246)
Detomidine HCl

>  <Catalog Number> (246)
S2092

>  <Synonyms> (246)
N/A

>  <Target> (246)
Adrenergic Receptor

>  <Form> (246)
HCl

>  <URL> (246)
http://www.selleckchem.com/products/detomidine-hcl.html

>  <CAS Number> (246)
90038-01-0

>  <ALogP> (246)
3.053

>  <HBA_Count> (246)
1

>  <HBD_Count> (246)
1

>  <Num_RotatableBonds> (246)
2

>  <Name> (246)
Detomidine hydrochloride.cdx

$$$$
Cisatracurium besylate.cdx
csChFnd80/09011709582D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (247)
248

>  <Formula> (247)
C65H82N2O18S2

>  <MolWeight> (247)
1243.47918

>  <Item Name> (247)
Cisatracurium besylate (Nimbex)

>  <Catalog Number> (247)
S2113

>  <Synonyms> (247)
N/A

>  <Target> (247)
Adrenergic Receptor

>  <Form> (247)
Besylate

>  <URL> (247)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

>  <CAS Number> (247)
96946-42-8

>  <ALogP> (247)
3.646

>  <HBA_Count> (247)
12

>  <HBD_Count> (247)
0

>  <Num_RotatableBonds> (247)
28

>  <Name> (247)
Cisatracurium besylate.cdx

$$$$
Levosulpiride.cdx
csChFnd80/09011709582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.1827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 17 13  1  0  0  0  0
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M  END
>  <Mol_ID> (248)
249

>  <Formula> (248)
C15H23N3O4S

>  <MolWeight> (248)
341.42582

>  <Item Name> (248)
Levosulpiride (Levogastrol)

>  <Catalog Number> (248)
S2104

>  <Synonyms> (248)
N/A

>  <Target> (248)
Dopamine Receptor

>  <Form> (248)
Free Base

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

>  <CAS Number> (248)
23672-07-3

>  <ALogP> (248)
0.704

>  <HBA_Count> (248)
4

>  <HBD_Count> (248)
2

>  <Num_RotatableBonds> (248)
6

>  <Name> (248)
Levosulpiride.cdx

$$$$
Trimebutine.cdx
csChFnd80/09011709582D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.5000    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
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    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.8000    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
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 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
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 28 18  1  0  0  0  0
M  END
>  <Mol_ID> (249)
250

>  <Formula> (249)
C22H29NO5

>  <MolWeight> (249)
387.46936

>  <Item Name> (249)
Trimebutine

>  <Catalog Number> (249)
S2085

>  <Synonyms> (249)
N/A

>  <Target> (249)
Opioid Receptor

>  <Form> (249)
Free Base

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

>  <CAS Number> (249)
39133-31-8

>  <ALogP> (249)
4.115

>  <HBA_Count> (249)
5

>  <HBD_Count> (249)
0

>  <Num_RotatableBonds> (249)
10

>  <Name> (249)
Trimebutine.cdx

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/09011709582D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Naltrexone HCl

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N/A

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Opioid Receptor

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HCl

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csChFnd80/09011709582D

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252

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WZ 811

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CXCR

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55778-02-4

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WZ 811.cdx

$$$$
Melatonin.cdx
csChFnd80/09011709582D

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S1204

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Melatonex

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MT Receptor

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Free Base

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73-31-4

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Melatonin.cdx

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Fluvoxamine maleate.cdx
csChFnd80/09011709582D

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254

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C19H25F3N2O6

>  <MolWeight> (253)
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>  <Item Name> (253)
Fluvoxamine maleate

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S1336

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Luvox

>  <Target> (253)
5-HT Receptor

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>  <URL> (253)
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Fluvoxamine maleate.cdx

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255

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Tizanidine HCl

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Zanaflex, Sirdalud

>  <Target> (254)
Adrenergic Receptor

>  <Form> (254)
Hydrochloride

>  <URL> (254)
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64461-82-1

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>  <Mol_ID> (255)
256

>  <Formula> (255)
C20H34O5

>  <MolWeight> (255)
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>  <Item Name> (255)
Alprostadil(Caverject)

>  <Catalog Number> (255)
S1508

>  <Synonyms> (255)
Prostaglandin E1, Edex, Muse, Liprostin

>  <Target> (255)
Immunology & Inflammation related

>  <Form> (255)
Free Base

>  <URL> (255)
http://www.selleckchem.com/products/Alprostadil(Caverject).html

>  <CAS Number> (255)
745-65-3

>  <ALogP> (255)
3.644

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CAVERJECT (alprostadil).cdx

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (256)
257

>  <Formula> (256)
C19H29ClN2O4

>  <MolWeight> (256)
384.89756

>  <Item Name> (256)
Roxatidine acetate HCl

>  <Catalog Number> (256)
S1880

>  <Synonyms> (256)
N/A

>  <Target> (256)
Histamine Receptor

>  <Form> (256)
Hydrochloride

>  <URL> (256)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

>  <CAS Number> (256)
93793-83-0

>  <ALogP> (256)
2.148

>  <HBA_Count> (256)
4

>  <HBD_Count> (256)
1

>  <Num_RotatableBonds> (256)
10

>  <Name> (256)
Roxatidine acetate hydrochloride.cdx

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (257)
258

>  <Formula> (257)
C17H20N2O2

>  <MolWeight> (257)
284.3529

>  <Item Name> (257)
Tropicamide

>  <Catalog Number> (257)
S1913

>  <Synonyms> (257)
N/A

>  <Target> (257)
AChR

>  <Form> (257)
Free Base

>  <URL> (257)
http://www.selleckchem.com/products/tropicamide.html

>  <CAS Number> (257)
1508-75-4

>  <ALogP> (257)
1.432

>  <HBA_Count> (257)
2

>  <HBD_Count> (257)
1

>  <Num_RotatableBonds> (257)
6

>  <Name> (257)
MYDRIACYL (tropicamide).cdx

$$$$
Lafutidine.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (258)
259

>  <Formula> (258)
C22H29N3O4S

>  <MolWeight> (258)
431.54836

>  <Item Name> (258)
Lafutidine

>  <Catalog Number> (258)
S2065

>  <Synonyms> (258)
N/A

>  <Target> (258)
Histamine Receptor

>  <Form> (258)
Free Base

>  <URL> (258)
http://www.selleckchem.com/products/lafutidine.html

>  <CAS Number> (258)
118288-08-7

>  <ALogP> (258)
1.987

>  <HBA_Count> (258)
5

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1

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11

>  <Name> (258)
Lafutidine.cdx

$$$$
Moxonidine.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (259)
260

>  <Formula> (259)
C9H12ClN5O

>  <MolWeight> (259)
241.67748

>  <Item Name> (259)
Moxonidine

>  <Catalog Number> (259)
S2066

>  <Synonyms> (259)
N/A

>  <Target> (259)
Others

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/moxonidine.html

>  <CAS Number> (259)
75438-57-2

>  <ALogP> (259)
0.598

>  <HBA_Count> (259)
4

>  <HBD_Count> (259)
2

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3

>  <Name> (259)
Moxonidine.cdx

$$$$
Famotidine.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (260)
261

>  <Formula> (260)
C8H15N7O2S3

>  <MolWeight> (260)
337.4454

>  <Item Name> (260)
Famotidine (Pepcid)

>  <Catalog Number> (260)
S2078

>  <Synonyms> (260)
N/A

>  <Target> (260)
Histamine Receptor

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/famotidine-pepcid.html

>  <CAS Number> (260)
76824-35-6

>  <ALogP> (260)
-1.328

>  <HBA_Count> (260)
3

>  <HBD_Count> (260)
4

>  <Num_RotatableBonds> (260)
9

>  <Name> (260)
Famotidine.cdx

$$$$
Rivastigmine tartrate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (261)
262

>  <Formula> (261)
C18H28N2O8

>  <MolWeight> (261)
400.42352

>  <Item Name> (261)
Rivastigmine tartrate (Exelon)

>  <Catalog Number> (261)
S2087

>  <Synonyms> (261)
N/A

>  <Target> (261)
AChR

>  <Form> (261)
Tartrate

>  <URL> (261)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

>  <CAS Number> (261)
129101-54-8

>  <ALogP> (261)
-2.099

>  <HBA_Count> (261)
4

>  <HBD_Count> (261)
2

>  <Num_RotatableBonds> (261)
8

>  <Name> (261)
Rivastigmine tartrate.cdx

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/09011709582D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (262)
263

>  <Formula> (262)
C13H17ClN2

>  <MolWeight> (262)
236.74048

>  <Item Name> (262)
Dexmedetomidine HCl (Precedex)

>  <Catalog Number> (262)
S2090

>  <Synonyms> (262)
N/A

>  <Target> (262)
Androgen Receptor

>  <Form> (262)
HCl

>  <URL> (262)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

>  <CAS Number> (262)
145108-58-3

>  <ALogP> (262)
3.378

>  <HBA_Count> (262)
1

>  <HBD_Count> (262)
1

>  <Num_RotatableBonds> (262)
2

>  <Name> (262)
Dexmedetomidine hydrochloride.cdx

$$$$
Ambrisentan.cdx
csChFnd80/09011709582D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (263)
264

>  <Formula> (263)
C22H22N2O4

>  <MolWeight> (263)
378.42108

>  <Item Name> (263)
Ambrisentan

>  <Catalog Number> (263)
S2097

>  <Synonyms> (263)
N/A

>  <Target> (263)
Endothelin Receptor

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/ambrisentan.html

>  <CAS Number> (263)
177036-94-1

>  <ALogP> (263)
3.659

>  <HBA_Count> (263)
5

>  <HBD_Count> (263)
0

>  <Num_RotatableBonds> (263)
7

>  <Name> (263)
Ambrisentan.cdx

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (264)
265

>  <Formula> (264)
C32H27ClN4O2

>  <MolWeight> (264)
535.03538

>  <Item Name> (264)
Conivaptan HCl (Vaprisol)

>  <Catalog Number> (264)
S2116

>  <Synonyms> (264)
N/A

>  <Target> (264)
Vasopressin Receptor

>  <Form> (264)
HCl

>  <URL> (264)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

>  <CAS Number> (264)
168626-94-6

>  <ALogP> (264)
5.68

>  <HBA_Count> (264)
3

>  <HBD_Count> (264)
2

>  <Num_RotatableBonds> (264)
4

>  <Name> (264)
Conivaptan hydrochloride.cdx

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (265)
266

>  <Formula> (265)
C24H30F2O6

>  <MolWeight> (265)
452.4882064

>  <Item Name> (265)
Fluocinolone acetonide (Flucort-N)

>  <Catalog Number> (265)
S2470

>  <Synonyms> (265)
Flucort-N

>  <Target> (265)
Glucocorticoid Receptor

>  <Form> (265)
Free Base

>  <URL> (265)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

>  <CAS Number> (265)
67-73-2

>  <ALogP> (265)
0.995

>  <HBA_Count> (265)
4

>  <HBD_Count> (265)
2

>  <Num_RotatableBonds> (265)
2

>  <Name> (265)
CAPEX (fluocinolone acetonide).cdx

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (266)
267

>  <Formula> (266)
C18H23Cl2NO

>  <MolWeight> (266)
340.28732

>  <Item Name> (266)
Phenoxybenzamine HCl

>  <Catalog Number> (266)
S2499

>  <Synonyms> (266)
N/A

>  <Target> (266)
Androgen Receptor

>  <Form> (266)
HCl

>  <URL> (266)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

>  <CAS Number> (266)
63-92-3

>  <ALogP> (266)
4.96

>  <HBA_Count> (266)
1

>  <HBD_Count> (266)
0

>  <Num_RotatableBonds> (266)
8

>  <Name> (266)
Phenoxybenzamine hydrochloride.cdx

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (267)
268

>  <Formula> (267)
C16H25ClN2

>  <MolWeight> (267)
280.8361

>  <Item Name> (267)
Xylometazoline HCl

>  <Catalog Number> (267)
S2576

>  <Synonyms> (267)
N/A

>  <Target> (267)
Adrenergic Receptor

>  <Form> (267)
HCl

>  <URL> (267)
http://www.selleckchem.com/products/xylometazoline-hcl.html

>  <CAS Number> (267)
1218-35-5

>  <ALogP> (267)
3.906

>  <HBA_Count> (267)
1

>  <HBD_Count> (267)
1

>  <Num_RotatableBonds> (267)
3

>  <Name> (267)
Xylometazoline hydrochloride.cdx

$$$$
Niflumic acid.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (268)
269

>  <Formula> (268)
C13H9F3N2O2

>  <MolWeight> (268)
282.2179696

>  <Item Name> (268)
Niflumic acid

>  <Catalog Number> (268)
S3018

>  <Synonyms> (268)
N/A

>  <Target> (268)
GABA Receptor

>  <Form> (268)
Free Base

>  <URL> (268)
http://www.selleckchem.com/products/niflumic-acid.html

>  <CAS Number> (268)
4394-00-7

>  <ALogP> (268)
3.34

>  <HBA_Count> (268)
2

>  <HBD_Count> (268)
1

>  <Num_RotatableBonds> (268)
4

>  <Name> (268)
Niflumic acid.cdx

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/09011709582D

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   10.0302    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  1  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  6  0  0  0
M  END
>  <Mol_ID> (269)
270

>  <Formula> (269)
C23H30ClN7O6

>  <MolWeight> (269)
535.9806

>  <Item Name> (269)
CGS 21680 HCl

>  <Catalog Number> (269)
S2153

>  <Synonyms> (269)
N/A

>  <Target> (269)
5-alpha Reductase

>  <Form> (269)
Hydrochloride

>  <URL> (269)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

>  <CAS Number> (269)
124431-80-7

>  <ALogP> (269)
0.911

>  <HBA_Count> (269)
6

>  <HBD_Count> (269)
5

>  <Num_RotatableBonds> (269)
10

>  <Name> (269)
CGS-21680 hydrochloride.cdx

$$$$
Epiandrosterone.cdx
csChFnd80/09011709582D

 25 28  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
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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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 12 21  1  1  0  0  0
  4 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  2  0  0  0  0
M  END
>  <Mol_ID> (270)
271

>  <Formula> (270)
C19H30O2

>  <MolWeight> (270)
290.4403

>  <Item Name> (270)
Epiandrosterone (3¦Â-androsterone)

>  <Catalog Number> (270)
S2832

>  <Synonyms> (270)
N/A

>  <Target> (270)
Estrogen/progestogen Receptor

>  <Form> (270)
Free Base

>  <URL> (270)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

>  <CAS Number> (270)
481-29-8

>  <ALogP> (270)
3.588

>  <HBA_Count> (270)
1

>  <HBD_Count> (270)
1

>  <Num_RotatableBonds> (270)
0

>  <Name> (270)
Epiandrosterone.cdx

$$$$

csChFnd80/09011709582D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1497    8.2410    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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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (271)
272

>  <Formula> (271)
C22H23ClKN6O

>  <MolWeight> (271)
462.00892

>  <Item Name> (271)
Losartan potassium

>  <Catalog Number> (271)
S1359

>  <Synonyms> (271)
Cozaar

>  <Target> (271)
RAAS

>  <Form> (271)
Potassium salt

>  <URL> (271)
http://www.selleckchem.com/products/losartan-potassium.html

>  <CAS Number> (271)
124750-99-8

>  <ALogP> (271)
4.241

>  <HBA_Count> (271)
4

>  <HBD_Count> (271)
2

>  <Num_RotatableBonds> (271)
8

$$$$
Arecoline hydrobromide.cdx
csChFnd80/09011709582D

 12 11  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
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    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (272)
273

>  <Formula> (272)
C8H14BrNO2

>  <MolWeight> (272)
236.10626

>  <Item Name> (272)
Arecoline HBr

>  <Catalog Number> (272)
S2614

>  <Synonyms> (272)
N/A

>  <Target> (272)
AChR

>  <Form> (272)
HBr

>  <URL> (272)
http://www.selleckchem.com/products/arecoline.html

>  <CAS Number> (272)
300-08-3

>  <ALogP> (272)
1.234

>  <HBA_Count> (272)
2

>  <HBD_Count> (272)
0

>  <Num_RotatableBonds> (272)
2

>  <Name> (272)
Arecoline hydrobromide.cdx

$$$$
GW 9508.cdx
csChFnd80/09011709582D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 20  5  1  0  0  0  0
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M  END
>  <Mol_ID> (273)
274

>  <Formula> (273)
C22H21NO3

>  <MolWeight> (273)
347.40704

>  <Item Name> (273)
GW9508

>  <Catalog Number> (273)
S8014

>  <Synonyms> (273)
N/A

>  <Target> (273)
GPR

>  <Form> (273)
Free Base

>  <URL> (273)
http://www.selleckchem.com/products/gw9508.html

>  <CAS Number> (273)
885101-89-3

>  <ALogP> (273)
4.903

>  <HBA_Count> (273)
2

>  <HBD_Count> (273)
1

>  <Num_RotatableBonds> (273)
8

>  <Name> (273)
GW 9508.cdx

$$$$
Pergolide mesylate salt.cdx
csChFnd80/09011709582D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (274)
275

>  <Formula> (274)
C20H30N2O3S2

>  <MolWeight> (274)
410.5938

>  <Item Name> (274)
Pergolide mesylate

>  <Catalog Number> (274)
S4000

>  <Synonyms> (274)
N/A

>  <Target> (274)
Dopamine Receptor

>  <Form> (274)
Mesylate

>  <URL> (274)
http://www.selleckchem.com/products/Pergolide-mesylate.html

>  <CAS Number> (274)
66104-23-2

>  <ALogP> (274)
3.696

>  <HBA_Count> (274)
0

>  <HBD_Count> (274)
1

>  <Num_RotatableBonds> (274)
4

>  <Name> (274)
Pergolide mesylate salt.cdx

$$$$
Lu AA21004(vortioxetine).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (275)
276

>  <Formula> (275)
C18H23BrN2S

>  <MolWeight> (275)
379.35762

>  <Item Name> (275)
Vortioxetine (Lu AA21004) hydrobromide

>  <Catalog Number> (275)
S8021

>  <Synonyms> (275)
N/A

>  <Target> (275)
5-HT Receptor

>  <Form> (275)
Hydrobromide

>  <URL> (275)
http://www.selleckchem.com/products/vortioxetine-lu-aa21004-hydrobromide.html

>  <CAS Number> (275)
960203-27-4

>  <ALogP> (275)
4.995

>  <HBA_Count> (275)
0

>  <HBD_Count> (275)
1

>  <Num_RotatableBonds> (275)
3

>  <Name> (275)
Lu AA21004(vortioxetine).cdx

$$$$
PRX-08066 maleate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (276)
277

>  <Formula> (276)
C23H21ClFN5O4S

>  <MolWeight> (276)
517.9603432

>  <Item Name> (276)
PRX-08066 Maleic acid

>  <Catalog Number> (276)
S8010

>  <Synonyms> (276)
N/A

>  <Target> (276)
5-HT Receptor

>  <Form> (276)
Maleate

>  <URL> (276)
http://www.selleckchem.com/products/prx-08066.html

>  <CAS Number> (276)
866206-55-5

>  <ALogP> (276)
0.701

>  <HBA_Count> (276)
4

>  <HBD_Count> (276)
1

>  <Num_RotatableBonds> (276)
6

>  <Name> (276)
PRX-08066 maleate.cdx

$$$$
PF-05208749.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (277)
278

>  <Formula> (277)
C30H35ClN2O3

>  <MolWeight> (277)
507.0635

>  <Item Name> (277)
Bazedoxifene HCl

>  <Catalog Number> (277)
S2128

>  <Synonyms> (277)
PF-05208749 HCl

>  <Target> (277)
Estrogen/progestin receptor

>  <Form> (277)
Hydrochloride

>  <URL> (277)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

>  <CAS Number> (277)
198480-56-7

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>  <Name> (277)
PF-05208749.cdx

$$$$
acebutolol hydrochloride.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (278)
279

>  <Formula> (278)
C18H29ClN2O4

>  <MolWeight> (278)
372.88686

>  <Item Name> (278)
Acebutolol HCl

>  <Catalog Number> (278)
S4010

>  <Synonyms> (278)
N/A

>  <Target> (278)
Adrenergic Receptor

>  <Form> (278)
Hydrochloride

>  <URL> (278)
http://www.selleckchem.com/products/acebutolol-hcl.html

>  <CAS Number> (278)
34381-68-5

>  <ALogP> (278)
1.997

>  <HBA_Count> (278)
3

>  <HBD_Count> (278)
3

>  <Num_RotatableBonds> (278)
10

>  <Name> (278)
acebutolol hydrochloride.cdx

$$$$
Mirabegron.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (279)
280

>  <Formula> (279)
C21H24N4O2S

>  <MolWeight> (279)
396.50586

>  <Item Name> (279)
Mirabegron (YM178)

>  <Catalog Number> (279)
S4009

>  <Synonyms> (279)
N/A

>  <Target> (279)
Adrenergic Receptor

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/mirabegron-ym178.html

>  <CAS Number> (279)
223673-61-8

>  <ALogP> (279)
2.26

>  <HBA_Count> (279)
2

>  <HBD_Count> (279)
4

>  <Num_RotatableBonds> (279)
9

>  <Name> (279)
Mirabegron.cdx

$$$$
NSC23766.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (280)
281

>  <Formula> (280)
C24H38Cl3N7

>  <MolWeight> (280)
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>  <Item Name> (280)
NSC 23766

>  <Catalog Number> (280)
S8031

>  <Synonyms> (280)
N/A

>  <Target> (280)
Rac

>  <Form> (280)
HCl

>  <URL> (280)
http://www.selleckchem.com/products/nsc-23766.html

>  <CAS Number> (280)
1177865-17-6

>  <ALogP> (280)
5.477

>  <HBA_Count> (280)
3

>  <HBD_Count> (280)
3

>  <Num_RotatableBonds> (280)
10

>  <Name> (280)
NSC23766.cdx

$$$$
Hyoscyamine (L).cdx
csChFnd80/09011709582D

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>  <Mol_ID> (281)
282

>  <Formula> (281)
C17H23NO3

>  <MolWeight> (281)
289.36942

>  <Item Name> (281)
Hyoscyamine (Daturine)

>  <Catalog Number> (281)
S4014

>  <Synonyms> (281)
N/A

>  <Target> (281)
AChR

>  <Form> (281)
Free Base

>  <URL> (281)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

>  <CAS Number> (281)
101-31-5

>  <ALogP> (281)
1.721

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5

>  <Name> (281)
Hyoscyamine (L).cdx

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (282)
283

>  <Formula> (282)
C5H9NO4

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NMDA (N-Methyl-D-aspartic acid)

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N/A

>  <Target> (282)
GluR

>  <Form> (282)
Free Base

>  <URL> (282)
http://www.selleckchem.com/products/nmda-n-methyl-d-aspartic-acid.html

>  <CAS Number> (282)
6384-92-5

>  <ALogP> (282)
-3.574

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>  <Name> (282)
N-Methyl-D-aspartic acid£¨NMDA£©.cdx

$$$$
sertraline hydrochloride.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (283)
284

>  <Formula> (283)
C17H18Cl3N

>  <MolWeight> (283)
342.69052

>  <Item Name> (283)
Sertraline HCl

>  <Catalog Number> (283)
S4053

>  <Synonyms> (283)
N/A

>  <Target> (283)
5-HT Receptor

>  <Form> (283)
HCl

>  <URL> (283)
http://www.selleckchem.com/products/sertraline-hcl.html

>  <CAS Number> (283)
79559-97-0

>  <ALogP> (283)
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>  <Name> (283)
sertraline hydrochloride.cdx

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/09011709582D

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>  <Mol_ID> (284)
285

>  <Formula> (284)
C23H27ClO7

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450.90928

>  <Item Name> (284)
Empagliflozin (BI10773)

>  <Catalog Number> (284)
S8022

>  <Synonyms> (284)
N/A

>  <Target> (284)
SGLT

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

>  <CAS Number> (284)
864070-44-0

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>  <HBA_Count> (284)
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Empagliflozin (BI10773).cdx

$$$$
norethindrone.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (285)
286

>  <Formula> (285)
C20H26O2

>  <MolWeight> (285)
298.41924

>  <Item Name> (285)
Norethindrone (Norethisterone)

>  <Catalog Number> (285)
S4040

>  <Synonyms> (285)
N/A

>  <Target> (285)
Others

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/norethindrone-norethisterone.html

>  <CAS Number> (285)
68-22-4

>  <ALogP> (285)
4.315

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0

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0

>  <Name> (285)
norethindrone.cdx

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/09011709582D

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287

>  <Formula> (286)
C13H17ClN2

>  <MolWeight> (286)
236.74048

>  <Item Name> (286)
Tetrahydrozoline HCl

>  <Catalog Number> (286)
S4043

>  <Synonyms> (286)
N/A

>  <Target> (286)
Adrenergic Receptor

>  <Form> (286)
hydrochloride

>  <URL> (286)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

>  <CAS Number> (286)
522-48-5

>  <ALogP> (286)
2.567

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1

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1

>  <Name> (286)
Tetrahydrozoline hydrochloride.cdx

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/09011709582D

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M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (287)
288

>  <Formula> (287)
C21H27NO4S

>  <MolWeight> (287)
389.50838

>  <Item Name> (287)
Diphemanil Methylsulfate

>  <Catalog Number> (287)
S4034

>  <Synonyms> (287)
N/A

>  <Target> (287)
AChR

>  <Form> (287)
Methylsulfate

>  <URL> (287)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

>  <CAS Number> (287)
62-97-5

>  <ALogP> (287)
0.038

>  <HBA_Count> (287)
1

>  <HBD_Count> (287)
0

>  <Num_RotatableBonds> (287)
3

>  <Name> (287)
Diphemanil methylsulfate.cdx

$$$$
Desvenlafaxine.cdx
csChFnd80/09011709582D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (288)
289

>  <Formula> (288)
C16H25NO2

>  <MolWeight> (288)
263.3752

>  <Item Name> (288)
Desvenlafaxine

>  <Catalog Number> (288)
S4113

>  <Synonyms> (288)
O-desmethylvenlafaxine

>  <Target> (288)
5-HT Receptor

>  <Form> (288)
Free Base

>  <URL> (288)
http://www.selleckchem.com/products/desvenlafaxine.html

>  <CAS Number> (288)
93413-62-8

>  <ALogP> (288)
2.796

>  <HBA_Count> (288)
0

>  <HBD_Count> (288)
1

>  <Num_RotatableBonds> (288)
4

>  <Name> (288)
Desvenlafaxine.cdx

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/09011709582D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (289)
290

>  <Formula> (289)
C20H31NO6

>  <MolWeight> (289)
381.46324

>  <Item Name> (289)
Desvenlafaxine Succinate

>  <Catalog Number> (289)
S4112

>  <Synonyms> (289)
N/A

>  <Target> (289)
5-HT Receptor

>  <Form> (289)
Succinate

>  <URL> (289)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

>  <CAS Number> (289)
386750-22-7

>  <ALogP> (289)
-0.598

>  <HBA_Count> (289)
2

>  <HBD_Count> (289)
1

>  <Num_RotatableBonds> (289)
7

>  <Name> (289)
Desvenlafaxine succinate.cdx

$$$$
Estradiol benzoate.cdx
csChFnd80/09011709582D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (290)
291

>  <Formula> (290)
C25H28O3

>  <MolWeight> (290)
376.48802

>  <Item Name> (290)
Estradiol Benzoate

>  <Catalog Number> (290)
S4110

>  <Synonyms> (290)
N/A

>  <Target> (290)
Estrogen/progestogen Receptor

>  <Form> (290)
Free Base

>  <URL> (290)
http://www.selleckchem.com/products/estradiol-benzoate.html

>  <CAS Number> (290)
50-50-0

>  <ALogP> (290)
5.512

>  <HBA_Count> (290)
2

>  <HBD_Count> (290)
1

>  <Num_RotatableBonds> (290)
3

>  <Name> (290)
Estradiol benzoate.cdx

$$$$
Decamethonium bromide.cdx
csChFnd80/09011709582D

 20 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (291)
292

>  <Formula> (291)
C16H38Br2N2

>  <MolWeight> (291)
418.29432

>  <Item Name> (291)
Decamethonium Bromide

>  <Catalog Number> (291)
S4072

>  <Synonyms> (291)
Syncurine

>  <Target> (291)
AChR

>  <Form> (291)
Bromide

>  <URL> (291)
http://www.selleckchem.com/products/decamethonium-bromide.html

>  <CAS Number> (291)
541-22-0

>  <ALogP> (291)
-3.707

>  <HBA_Count> (291)
0

>  <HBD_Count> (291)
0

>  <Num_RotatableBonds> (291)
11

>  <Name> (291)
Decamethonium bromide.cdx

$$$$
Estradiol cypionate.cdx
csChFnd80/09011709582D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (292)
293

>  <Formula> (292)
C26H36O3

>  <MolWeight> (292)
396.56224

>  <Item Name> (292)
Estradiol Cypionate

>  <Catalog Number> (292)
S4046

>  <Synonyms> (292)
N/A

>  <Target> (292)
Estrogen/progestogen Receptor

>  <Form> (292)
Free Base

>  <URL> (292)
http://www.selleckchem.com/products/estradiol-cypionate.html

>  <CAS Number> (292)
313-06-4

>  <ALogP> (292)
6.589

>  <HBA_Count> (292)
2

>  <HBD_Count> (292)
1

>  <Num_RotatableBonds> (292)
5

>  <Name> (292)
Estradiol cypionate.cdx

$$$$
Mequinol.cdx
csChFnd80/09011709582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (293)
294

>  <Formula> (293)
C7H8O2

>  <MolWeight> (293)
124.13722

>  <Item Name> (293)
Mequinol

>  <Catalog Number> (293)
S4077

>  <Synonyms> (293)
N/A

>  <Target> (293)
Others

>  <Form> (293)
Free Base

>  <URL> (293)
http://www.selleckchem.com/products/mequinol.html

>  <CAS Number> (293)
150-76-5

>  <ALogP> (293)
1.571

>  <HBA_Count> (293)
1

>  <HBD_Count> (293)
1

>  <Num_RotatableBonds> (293)
1

>  <Name> (293)
Mequinol.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (294)
295

>  <Formula> (294)
C16H22ClNO2

>  <MolWeight> (294)
295.80438

>  <Item Name> (294)
Propranolol HCl

>  <Catalog Number> (294)
S4076

>  <Synonyms> (294)
N/A

>  <Target> (294)
Adrenergic Receptor

>  <Form> (294)
Hydrochloride

>  <URL> (294)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (294)
318-98-9

>  <ALogP> (294)
2.922

>  <HBA_Count> (294)
1

>  <HBD_Count> (294)
2

>  <Num_RotatableBonds> (294)
6

>  <Name> (294)
Propranolol HCl.cdx

$$$$
Escitalopram oxalate.cdx
csChFnd80/09011709582D

 30 31  0  0  0  0  0  0  0  0999 V2000
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 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (295)
296

>  <Formula> (295)
C22H23FN2O5

>  <MolWeight> (295)
414.4268232

>  <Item Name> (295)
Escitalopram Oxalate

>  <Catalog Number> (295)
S4064

>  <Synonyms> (295)
S-(+)-Citalopram Oxalate

>  <Target> (295)
5-HT Receptor

>  <Form> (295)
Oxalate

>  <URL> (295)
http://www.selleckchem.com/products/escitalopram-oxalate.html

>  <CAS Number> (295)
219861-08-2

>  <ALogP> (295)
0.257

>  <HBA_Count> (295)
3

>  <HBD_Count> (295)
0

>  <Num_RotatableBonds> (295)
6

>  <Name> (295)
Escitalopram oxalate.cdx

$$$$
Guanabenz acetate.cdx
csChFnd80/09011709582D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (296)
297

>  <Formula> (296)
C10H12Cl2N4O2

>  <MolWeight> (296)
291.13388

>  <Item Name> (296)
Guanabenz (WY-8678) Acetate

>  <Catalog Number> (296)
S4065

>  <Synonyms> (296)
N/A

>  <Target> (296)
Adrenergic Receptor

>  <Form> (296)
Acetate

>  <URL> (296)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (296)
23256-50-0

>  <ALogP> (296)
1.987

>  <HBA_Count> (296)
2

>  <HBD_Count> (296)
2

>  <Num_RotatableBonds> (296)
3

>  <Name> (296)
Guanabenz acetate.cdx

$$$$
Ticagrelor.cdx
csChFnd80/09011709582D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    8.6719   10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
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 14  8  2  0  0  0  0
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 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
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 17 12  1  0  0  0  0
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 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
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 23 18  1  0  0  0  0
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 21 20  1  0  0  0  0
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 30 22  1  0  0  0  0
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 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (297)
298

>  <Formula> (297)
C23H28F2N6O4S

>  <MolWeight> (297)
522.5680264

>  <Item Name> (297)
Ticagrelor

>  <Catalog Number> (297)
S4079

>  <Synonyms> (297)
AZD6140

>  <Target> (297)
P2 Receptor

>  <Form> (297)
Free Base

>  <URL> (297)
http://www.selleckchem.com/products/ticagrelor.html

>  <CAS Number> (297)
274693-27-5

>  <ALogP> (297)
2.843

>  <HBA_Count> (297)
5

>  <HBD_Count> (297)
4

>  <Num_RotatableBonds> (297)
10

>  <Name> (297)
Ticagrelor.cdx

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/09011709582D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7009    5.9029    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3028    2.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1668    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3129    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9164    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    3.4927    0.0000 C   0  0  0  0  0  0  0  0  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
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  6  0  0  0
  9 13  1  6  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (298)
299

>  <Formula> (298)
C17H24BrNO3

>  <MolWeight> (298)
370.28136

>  <Item Name> (298)
Homatropine Methylbromide

>  <Catalog Number> (298)
S4024

>  <Synonyms> (298)
N/A

>  <Target> (298)
AChR

>  <Form> (298)
quaternary-N bromide salt

>  <URL> (298)
http://www.selleckchem.com/products/homatropine-methylbromide.html

>  <CAS Number> (298)
80-49-9

>  <ALogP> (298)
-2.076

>  <HBA_Count> (298)
2

>  <HBD_Count> (298)
1

>  <Num_RotatableBonds> (298)
4

>  <Name> (298)
EQUIPIN (homatropine methylbromide).cdx

$$$$
Homatropine bromide.cdx
csChFnd80/09011709582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3224    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9231    2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2961    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1326    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2961    2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
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  6 22  1  1  0  0  0
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 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (299)
300

>  <Formula> (299)
C16H22BrNO3

>  <MolWeight> (299)
356.25478

>  <Item Name> (299)
Homatropine Bromide

>  <Catalog Number> (299)
S4025

>  <Synonyms> (299)
N/A

>  <Target> (299)
AChR

>  <Form> (299)
quaternary-N bromide salt

>  <URL> (299)
http://www.selleckchem.com/products/homatropine-bromide.html

>  <CAS Number> (299)
51-56-9

>  <ALogP> (299)
2.188

>  <HBA_Count> (299)
2

>  <HBD_Count> (299)
1

>  <Num_RotatableBonds> (299)
4

>  <Name> (299)
Homatropine bromide.cdx

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/09011709582D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 18  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (300)
301

>  <Formula> (300)
C21H29Cl3N2O2

>  <MolWeight> (300)
447.82616

>  <Item Name> (300)
Hydroxyzine 2HCl

>  <Catalog Number> (300)
S4026

>  <Synonyms> (300)
N/A

>  <Target> (300)
Histamine Receptor

>  <Form> (300)
dihydrochloride

>  <URL> (300)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

>  <CAS Number> (300)
2192-20-3

>  <ALogP> (300)
4.231

>  <HBA_Count> (300)
1

>  <HBD_Count> (300)
1

>  <Num_RotatableBonds> (300)
8

>  <Name> (300)
Hydroxyzine dihydrochloride.cdx

$$$$
Flavoxate HCL.cdx
csChFnd80/09011709582D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (301)
302

>  <Formula> (301)
C24H26ClNO4

>  <MolWeight> (301)
427.92054

>  <Item Name> (301)
Flavoxate HCl

>  <Catalog Number> (301)
S4027

>  <Synonyms> (301)
N/A

>  <Target> (301)
AChR

>  <Form> (301)
hydrochloride

>  <URL> (301)
http://www.selleckchem.com/products/flavoxate-hcl.html

>  <CAS Number> (301)
3717-88-2

>  <ALogP> (301)
4.876

>  <HBA_Count> (301)
4

>  <HBD_Count> (301)
0

>  <Num_RotatableBonds> (301)
6

>  <Name> (301)
Flavoxate HCL.cdx

$$$$
Aclidinium bromide.cdx
csChFnd80/09011709582D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
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 11  2  2  0  0  0  0
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 24  3  1  0  0  0  0
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 13  4  2  0  0  0  0
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 14  5  2  0  0  0  0
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 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
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 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (302)
303

>  <Formula> (302)
C26H30BrNO4S2

>  <MolWeight> (302)
564.5547

>  <Item Name> (302)
Aclidinium Bromide

>  <Catalog Number> (302)
S4031

>  <Synonyms> (302)
N/A

>  <Target> (302)
AChR

>  <Form> (302)
quaternary-N bromide salt

>  <URL> (302)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (302)
320345-99-1

>  <ALogP> (302)
0.979

>  <HBA_Count> (302)
3

>  <HBD_Count> (302)
0

>  <Num_RotatableBonds> (302)
10

>  <Name> (302)
Aclidinium bromide.cdx

$$$$
Histamine dihydrochloride.cdx
csChFnd80/09011709582D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (303)
304

>  <Formula> (303)
C5H11Cl2N3

>  <MolWeight> (303)
184.06694

>  <Item Name> (303)
Histamine 2HCl

>  <Catalog Number> (303)
S4118

>  <Synonyms> (303)
N/A

>  <Target> (303)
Histamine Receptor

>  <Form> (303)
Dihydrochloride

>  <URL> (303)
https://www.selleckchem.com/products/histamine-2hcl.html

>  <CAS Number> (303)
56-92-8

>  <ALogP> (303)
0.05

>  <HBA_Count> (303)
1

>  <HBD_Count> (303)
2

>  <Num_RotatableBonds> (303)
2

>  <Name> (303)
Histamine dihydrochloride.cdx

$$$$
Levodropropizine.cdx
csChFnd80/09011709582D

 17 18  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
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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    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
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   10.8909    4.1976    0.0000 O   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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 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (304)
305

>  <Formula> (304)
C13H20N2O2

>  <MolWeight> (304)
236.3101

>  <Item Name> (304)
Levodropropizine

>  <Catalog Number> (304)
S4131

>  <Synonyms> (304)
N/A

>  <Target> (304)
Histamine Receptor

>  <Form> (304)
Free Base

>  <URL> (304)
https://www.selleckchem.com/products/levodropropizine.html

>  <CAS Number> (304)
99291-25-5

>  <ALogP> (304)
0.899

>  <HBA_Count> (304)
0

>  <HBD_Count> (304)
2

>  <Num_RotatableBonds> (304)
4

>  <Name> (304)
Levodropropizine.cdx

$$$$
Timolol Maleate.cdx
csChFnd80/09011709582D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8004    4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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 25 28  1  0  0  0  0
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M  END
>  <Mol_ID> (305)
306

>  <Formula> (305)
C17H28N4O7S

>  <MolWeight> (305)
432.49182

>  <Item Name> (305)
Timolol Maleate

>  <Catalog Number> (305)
S4123

>  <Synonyms> (305)
N/A

>  <Target> (305)
Adrenergic Receptor

>  <Form> (305)
Maleate

>  <URL> (305)
https://www.selleckchem.com/products/timolol-maleate.html

>  <CAS Number> (305)
26921-17-5

>  <ALogP> (305)
-1.539

>  <HBA_Count> (305)
6

>  <HBD_Count> (305)
2

>  <Num_RotatableBonds> (305)
9

>  <Name> (305)
Timolol Maleate.cdx

$$$$
Tolazoline HCl.cdx
csChFnd80/09011709582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (306)
307

>  <Formula> (306)
C10H13ClN2

>  <MolWeight> (306)
196.67662

>  <Item Name> (306)
Tolazoline HCl

>  <Catalog Number> (306)
S4124

>  <Synonyms> (306)
N/A

>  <Target> (306)
Adrenergic Receptor

>  <Form> (306)
Hydrochloride

>  <URL> (306)
https://www.selleckchem.com/products/tolazoline-hcl.html

>  <CAS Number> (306)
59-97-2

>  <ALogP> (306)
1.533

>  <HBA_Count> (306)
1

>  <HBD_Count> (306)
1

>  <Num_RotatableBonds> (306)
2

>  <Name> (306)
Tolazoline HCl.cdx

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/09011709582D

 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> (307)
308

>  <Formula> (307)
C19H20Br2N6O4S

>  <MolWeight> (307)
588.2729

>  <Item Name> (307)
Macitentan

>  <Catalog Number> (307)
S8051

>  <Synonyms> (307)
ACT-064992

>  <Target> (307)
Endothelin Receptor

>  <Form> (307)
Free Base

>  <URL> (307)
https://www.selleckchem.com/products/macitentan.html

>  <CAS Number> (307)
441798-33-0

>  <ALogP> (307)
3.671

>  <HBA_Count> (307)
8

>  <HBD_Count> (307)
2

>  <Num_RotatableBonds> (307)
11

>  <Name> (307)
Macitentan(ACT-064992).cdx

$$$$
Cyclizine 2HCl.cdx
csChFnd80/09011709582D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (308)
309

>  <Formula> (308)
C18H24Cl2N2

>  <MolWeight> (308)
339.30256

>  <Item Name> (308)
Cyclizine 2HCl

>  <Catalog Number> (308)
S4139

>  <Synonyms> (308)
N/A

>  <Target> (308)
Histamine Receptor

>  <Form> (308)
Hydrochloride

>  <URL> (308)
http://www.selleckchem.com/products/cyclizine-2hcl.html

>  <CAS Number> (308)
5897-18-7

>  <ALogP> (308)
4.237

>  <HBA_Count> (308)
0

>  <HBD_Count> (308)
0

>  <Num_RotatableBonds> (308)
3

>  <Name> (308)
Cyclizine 2HCl.cdx

$$$$
SANT-1.cdx
csChFnd80/09011709582D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (309)
310

>  <Formula> (309)
C23H27N5

>  <MolWeight> (309)
373.49398

>  <Item Name> (309)
SANT-1

>  <Catalog Number> (309)
S7092

>  <Synonyms> (309)
N/A

>  <Target> (309)
Smoothened

>  <Form> (309)
Free Base

>  <URL> (309)
http://www.selleckchem.com/products/sant-1.html

>  <CAS Number> (309)
304909-07-7

>  <ALogP> (309)
3.759

>  <HBA_Count> (309)
2

>  <HBD_Count> (309)
0

>  <Num_RotatableBonds> (309)
5

>  <Name> (309)
SANT-1.cdx

$$$$
Clorprenaline HCl.cdx
csChFnd80/09011709582D

 15 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (310)
311

>  <Formula> (310)
C11H17Cl2NO

>  <MolWeight> (310)
250.16478

>  <Item Name> (310)
Clorprenaline HCL

>  <Catalog Number> (310)
S4135

>  <Synonyms> (310)
N/A

>  <Target> (310)
Adrenergic Receptor

>  <Form> (310)
Hydrochloride

>  <URL> (310)
http://www.selleckchem.com/products/clorprenaline-hcl.html

>  <CAS Number> (310)
6933-90-0

>  <ALogP> (310)
2.629

>  <HBA_Count> (310)
0

>  <HBD_Count> (310)
2

>  <Num_RotatableBonds> (310)
4

>  <Name> (310)
Clorprenaline HCl.cdx

$$$$
Ethamsylate.cdx
csChFnd80/09011709582D

 17 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (311)
312

>  <Formula> (311)
C10H17NO5S

>  <MolWeight> (311)
263.31068

>  <Item Name> (311)
Ethamsylate

>  <Catalog Number> (311)
S4152

>  <Synonyms> (311)
N/A

>  <Target> (311)
Immunology & Inflammation related

>  <Form> (311)
Diethylamine

>  <URL> (311)
http://www.selleckchem.com/products/ethamsylate.html

>  <CAS Number> (311)
2624-44-4

>  <ALogP> (311)
1.16

>  <HBA_Count> (311)
0

>  <HBD_Count> (311)
3

>  <Num_RotatableBonds> (311)
3

>  <Name> (311)
Ethamsylate.cdx

$$$$
penfluridol.cdx
csChFnd80/09011709582D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 33 35  1  0  0  0  0
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M  END
>  <Mol_ID> (312)
313

>  <Formula> (312)
C28H27ClF5NO

>  <MolWeight> (312)
523.965096

>  <Item Name> (312)
Penfluridol

>  <Catalog Number> (312)
S4151

>  <Target> (312)
Dopamine Receptor

>  <Form> (312)
Free Base

>  <URL> (312)
http://www.selleckchem.com/products/penfluridol.html

>  <CAS Number> (312)
26864-56-2

>  <ALogP> (312)
7.311

>  <HBA_Count> (312)
0

>  <HBD_Count> (312)
0

>  <Num_RotatableBonds> (312)
8

>  <Name> (312)
penfluridol.cdx

$$$$
Bemegride.cdx
csChFnd80/09011709582D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (313)
314

>  <Formula> (313)
C8H13NO2

>  <MolWeight> (313)
155.19432

>  <Item Name> (313)
Bemegride

>  <Catalog Number> (313)
S4197

>  <Synonyms> (313)
N/A

>  <Target> (313)
GABA Receptor

>  <Form> (313)
Free Base

>  <URL> (313)
http://www.selleckchem.com/products/bemegride.html

>  <CAS Number> (313)
64-65-3

>  <ALogP> (313)
0.578

>  <HBA_Count> (313)
2

>  <HBD_Count> (313)
1

>  <Num_RotatableBonds> (313)
1

>  <Name> (313)
Bemegride.cdx

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/09011709582D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (314)
315

>  <Formula> (314)
C23H32O4

>  <MolWeight> (314)
372.49778

>  <Item Name> (314)
Deoxycorticosterone acetate

>  <Catalog Number> (314)
S4243

>  <Synonyms> (314)
N/A

>  <Target> (314)
Adrenergic Receptor

>  <Form> (314)
Free Base

>  <URL> (314)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

>  <CAS Number> (314)
56-47-3

>  <ALogP> (314)
3.567

>  <HBA_Count> (314)
4

>  <HBD_Count> (314)
0

>  <Num_RotatableBonds> (314)
4

>  <Name> (314)
Deoxycorticosterone acetate.cdx

$$$$
Doxylamine succinate.cdx
csChFnd80/09011709582D

 28 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (315)
316

>  <Formula> (315)
C21H28N2O5

>  <MolWeight> (315)
388.45742

>  <Item Name> (315)
Doxylamine Succinate

>  <Catalog Number> (315)
S4240

>  <Synonyms> (315)
N/A

>  <Target> (315)
Histamine Receptor

>  <Form> (315)
Succinate

>  <URL> (315)
http://www.selleckchem.com/products/doxylamine-succinate.html

>  <CAS Number> (315)
562-10-7

>  <ALogP> (315)
-0.527

>  <HBA_Count> (315)
4

>  <HBD_Count> (315)
0

>  <Num_RotatableBonds> (315)
9

>  <Name> (315)
Doxylamine succinate.cdx

$$$$
Serotonin hydrochloride.cdx
csChFnd80/09011709582D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (316)
317

>  <Formula> (316)
C10H13ClN2O

>  <MolWeight> (316)
212.67602

>  <Item Name> (316)
Serotonin HCl

>  <Catalog Number> (316)
S4244

>  <Synonyms> (316)
N/A

>  <Target> (316)
5-HT Receptor

>  <Form> (316)
Hydrochloride

>  <URL> (316)
http://www.selleckchem.com/products/serotonin-hcl.html

>  <CAS Number> (316)
153-98-0

>  <ALogP> (316)
1.69

>  <HBA_Count> (316)
0

>  <HBD_Count> (316)
3

>  <Num_RotatableBonds> (316)
2

>  <Name> (316)
Serotonin hydrochloride.cdx

$$$$
Droperidol.cdx
csChFnd80/09011709582D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 16 11  2  0  0  0  0
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 23 24  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (317)
318

>  <Formula> (317)
C22H22FN3O2

>  <MolWeight> (317)
379.4273832

>  <Item Name> (317)
Droperidol

>  <Catalog Number> (317)
S4096

>  <Synonyms> (317)
N/A

>  <Target> (317)
Dopamine Receptor

>  <Form> (317)
Free Base

>  <URL> (317)
http://www.selleckchem.com/products/droperidol.html

>  <CAS Number> (317)
548-73-2

>  <ALogP> (317)
3.049

>  <HBA_Count> (317)
2

>  <HBD_Count> (317)
1

>  <Num_RotatableBonds> (317)
6

>  <Name> (317)
Droperidol.cdx

$$$$
Dydrogesterone.cdx
csChFnd80/09011709582D

 27 30  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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  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
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
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 12 22  1  1  0  0  0
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 10 24  1  1  0  0  0
  5 25  1  6  0  0  0
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  2 27  2  0  0  0  0
M  END
>  <Mol_ID> (318)
319

>  <Formula> (318)
C21H28O2

>  <MolWeight> (318)
312.44582

>  <Item Name> (318)
Dydrogesterone

>  <Catalog Number> (318)
S4097

>  <Synonyms> (318)
N/A

>  <Target> (318)
Others

>  <Form> (318)
Free Base

>  <URL> (318)
http://www.selleckchem.com/products/dydrogesterone.html

>  <CAS Number> (318)
152-62-5

>  <ALogP> (318)
3.415

>  <HBA_Count> (318)
2

>  <HBD_Count> (318)
0

>  <Num_RotatableBonds> (318)
1

>  <Name> (318)
Dydrogesterone.cdx

$$$$
Eprosartan mesylate.cdx
csChFnd80/09011709582D

 35 36  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (319)
320

>  <Formula> (319)
C24H28N2O7S2

>  <MolWeight> (319)
520.61832

>  <Item Name> (319)
Eprosartan Mesylate

>  <Catalog Number> (319)
S4102

>  <Synonyms> (319)
N/A

>  <Target> (319)
RAAS

>  <Form> (319)
Mesylate

>  <URL> (319)
http://www.selleckchem.com/products/eprosartan-mesylate.html

>  <CAS Number> (319)
144143-96-4

>  <ALogP> (319)
4.418

>  <HBA_Count> (319)
3

>  <HBD_Count> (319)
0

>  <Num_RotatableBonds> (319)
10

>  <Name> (319)
Eprosartan mesylate.cdx

$$$$
Esmolol hydrochloride.cdx
csChFnd80/09011709582D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (320)
321

>  <Formula> (320)
C16H26ClNO4

>  <MolWeight> (320)
331.83494

>  <Item Name> (320)
Esmolol HCl

>  <Catalog Number> (320)
S4100

>  <Synonyms> (320)
N/A

>  <Target> (320)
Adrenergic Receptor

>  <Form> (320)
Hydrochloride

>  <URL> (320)
http://www.selleckchem.com/products/esmolol-hcl.html

>  <CAS Number> (320)
81161-17-3, 81147-92-4(free base)

>  <ALogP> (320)
2.36

>  <HBA_Count> (320)
3

>  <HBD_Count> (320)
2

>  <Num_RotatableBonds> (320)
10

>  <Name> (320)
Esmolol hydrochloride.cdx

$$$$
ifenprodil tartrate.cdx
csChFnd80/09011709582D

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (321)
322

>  <Formula> (321)
C46H60N2O10

>  <MolWeight> (321)
800.976

>  <Item Name> (321)
Ifenprodil Tartrate

>  <Catalog Number> (321)
S4091

>  <Synonyms> (321)
N/A

>  <Target> (321)
NMDAR

>  <Form> (321)
Tartrate

>  <URL> (321)
http://www.selleckchem.com/products/ifenprodil-tartrate.html

>  <CAS Number> (321)
23210-58-4

>  <ALogP> (321)
0.638

>  <HBA_Count> (321)
2

>  <HBD_Count> (321)
6

>  <Num_RotatableBonds> (321)
13

>  <Name> (321)
ifenprodil tartrate.cdx

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (322)
323

>  <Formula> (322)
C18H30ClNO3

>  <MolWeight> (322)
343.8887

>  <Item Name> (322)
Levobetaxolol HCl

>  <Catalog Number> (322)
S4085

>  <Synonyms> (322)
N/A

>  <Target> (322)
Adrenergic Receptor

>  <Form> (322)
Hydrochloride

>  <URL> (322)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

>  <CAS Number> (322)
116209-55-3, 93221-48-8(free base)

>  <ALogP> (322)
2.959

>  <HBA_Count> (322)
2

>  <HBD_Count> (322)
2

>  <Num_RotatableBonds> (322)
11

>  <Name> (322)
levobetaxolol hydrochloride.cdx

$$$$
loxapine succinate.cdx
csChFnd80/09011709582D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (323)
324

>  <Formula> (323)
C22H24ClN3O5

>  <MolWeight> (323)
445.89606

>  <Item Name> (323)
Loxapine Succinate

>  <Catalog Number> (323)
S4086

>  <Synonyms> (323)
N/A

>  <Target> (323)
5-HT Receptor,Dopamine Receptor

>  <Form> (323)
Succinate

>  <URL> (323)
http://www.selleckchem.com/products/loxapine-succinate.html

>  <CAS Number> (323)
27833-64-3

>  <ALogP> (323)
0.039

>  <HBA_Count> (323)
4

>  <HBD_Count> (323)
0

>  <Num_RotatableBonds> (323)
4

>  <Name> (323)
loxapine succinate.cdx

$$$$
Azaperone.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (324)
325

>  <Formula> (324)
C19H22FN3O

>  <MolWeight> (324)
327.3958832

>  <Item Name> (324)
Azaperone

>  <Catalog Number> (324)
S4219

>  <Synonyms> (324)
N/A

>  <Target> (324)
Dopamine Receptor

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/azaperone.html

>  <CAS Number> (324)
1649-18-9

>  <ALogP> (324)
3.368

>  <HBA_Count> (324)
2

>  <HBD_Count> (324)
0

>  <Num_RotatableBonds> (324)
6

>  <Name> (324)
Azaperone.cdx

$$$$
Montelukast sodium.cdx
csChFnd80/09011709582D

 42 45  0  0  0  0  0  0  0  0999 V2000
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    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5065    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
 14  1  2  0  0  0  0
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 18  2  1  0  0  0  0
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 15  3  2  0  0  0  0
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 35  4  2  0  0  0  0
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 28  8  1  0  0  0  0
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 34 39  2  0  0  0  0
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 41 38  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Mol_ID> (325)
326

>  <Formula> (325)
C35H35ClNNaO3S

>  <MolWeight> (325)
608.16507

>  <Item Name> (325)
Montelukast Sodium

>  <Catalog Number> (325)
S4211

>  <Synonyms> (325)
N/A

>  <Target> (325)
LTR

>  <Form> (325)
Sodium Salt

>  <URL> (325)
http://www.selleckchem.com/products/montelukast-sodium.html

>  <CAS Number> (325)
151767-02-1

>  <ALogP> (325)
6.81

>  <HBA_Count> (325)
1

>  <HBD_Count> (325)
0

>  <Num_RotatableBonds> (325)
12

>  <Name> (325)
Montelukast sodium.cdx

$$$$
pheniramine maleate .cdx
csChFnd80/09011709582D

 26 26  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 C   0  0  3  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
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (326)
327

>  <Formula> (326)
C20H24N2O4

>  <MolWeight> (326)
356.41556

>  <Item Name> (326)
Pheniramine Maleate

>  <Catalog Number> (326)
S4045

>  <Synonyms> (326)
N/A

>  <Target> (326)
Histamine Receptor

>  <Form> (326)
Maleate

>  <URL> (326)
http://www.selleckchem.com/products/pheniramine-maleate.html

>  <CAS Number> (326)
132-20-7

>  <ALogP> (326)
0.036

>  <HBA_Count> (326)
3

>  <HBD_Count> (326)
0

>  <Num_RotatableBonds> (326)
7

>  <Name> (326)
pheniramine maleate .cdx

$$$$
Pilocarpine HCl.cdx
csChFnd80/09011709582D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (327)
328

>  <Formula> (327)
C11H17ClN2O2

>  <MolWeight> (327)
244.71788

>  <Item Name> (327)
Pilocarpine HCl

>  <Catalog Number> (327)
S4231

>  <Synonyms> (327)
N/A

>  <Target> (327)
AChR

>  <Form> (327)
HCl

>  <URL> (327)
http://www.selleckchem.com/products/pilocarpine-hcl.html

>  <CAS Number> (327)
54-71-7

>  <ALogP> (327)
1.347

>  <HBA_Count> (327)
3

>  <HBD_Count> (327)
0

>  <Num_RotatableBonds> (327)
3

>  <Name> (327)
Pilocarpine HCl.cdx

$$$$
Prucalopride succinat.cdx
csChFnd80/09011709582D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1768    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7093    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
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 20 24  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (328)
329

>  <Formula> (328)
C22H32ClN3O7

>  <MolWeight> (328)
485.95838

>  <Item Name> (328)
Prucalopride Succinat

>  <Catalog Number> (328)
S4247

>  <Synonyms> (328)
N/A

>  <Target> (328)
5-HT Receptor

>  <Form> (328)
Succinat

>  <URL> (328)
http://www.selleckchem.com/products/prucalopride-succinat.html

>  <CAS Number> (328)
179474-85-2

>  <ALogP> (328)
-2.338

>  <HBA_Count> (328)
5

>  <HBD_Count> (328)
2

>  <Num_RotatableBonds> (328)
9

>  <Name> (328)
Prucalopride succinat.cdx

$$$$
Phenothiazine.cdx
csChFnd80/09011709582D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.7821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (329)
330

>  <Formula> (329)
C12H9NS

>  <MolWeight> (329)
199.27156

>  <Item Name> (329)
Phenothiazine

>  <Catalog Number> (329)
S4251

>  <Synonyms> (329)
N/A

>  <Target> (329)
Dopamine Receptor

>  <Form> (329)
Free Base

>  <URL> (329)
http://www.selleckchem.com/products/phenothiazine.html

>  <CAS Number> (329)
92-84-2

>  <ALogP> (329)
3.668

>  <HBA_Count> (329)
0

>  <HBD_Count> (329)
1

>  <Num_RotatableBonds> (329)
0

>  <Name> (329)
Phenothiazine.cdx

$$$$
Epinastine HCl.cdx
csChFnd80/09011709582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
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  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  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
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (330)
331

>  <Formula> (330)
C16H16ClN3

>  <MolWeight> (330)
285.77134

>  <Item Name> (330)
Epinastine HCl

>  <Catalog Number> (330)
S4253

>  <Synonyms> (330)
N/A

>  <Target> (330)
Histamine Receptor

>  <Form> (330)
Hydrochloride

>  <URL> (330)
http://www.selleckchem.com/products/epinastine-hcl.html

>  <CAS Number> (330)
108929-04-0

>  <ALogP> (330)
3.164

>  <HBA_Count> (330)
1

>  <HBD_Count> (330)
1

>  <Num_RotatableBonds> (330)
0

>  <Name> (330)
Epinastine HCl.cdx

$$$$
SKI II (SphK-I2).cdx
csChFnd80/09011709582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.5124    0.0000 S   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
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.7353    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
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    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.3123    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5913    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  6 10  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (331)
332

>  <Formula> (331)
C15H11ClN2OS

>  <MolWeight> (331)
302.77864

>  <Item Name> (331)
SKI II

>  <Catalog Number> (331)
S7176

>  <Synonyms> (331)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (331)
S1P Receptor

>  <Form> (331)
Free Base

>  <URL> (331)
http://www.selleckchem.com/products/ski-ii.html

>  <CAS Number> (331)
312636-16-1

>  <ALogP> (331)
4.746

>  <HBA_Count> (331)
1

>  <HBD_Count> (331)
2

>  <Num_RotatableBonds> (331)
3

>  <Name> (331)
SKI II (SphK-I2).cdx

$$$$
Bazedoxifene acetate.cdx
csChFnd80/09011709582D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1829    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    8.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 20  1  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 35 29  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (332)
333

>  <Formula> (332)
C32H38N2O5

>  <MolWeight> (332)
530.65452

>  <Item Name> (332)
Bazedoxifene Acetate

>  <Catalog Number> (332)
S2167

>  <Synonyms> (332)
N/A

>  <Target> (332)
Estrogen/progestogen Receptor

>  <Form> (332)
Acetate

>  <URL> (332)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

>  <CAS Number> (332)
198481-33-3

>  <ALogP> (332)
3.981

>  <HBA_Count> (332)
2

>  <HBD_Count> (332)
2

>  <Num_RotatableBonds> (332)
7

>  <Name> (332)
Bazedoxifene acetate.cdx

$$$$
Bosentan.cdx
csChFnd80/09011709582D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (333)
334

>  <Formula> (333)
C27H29N5O6S

>  <MolWeight> (333)
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>  <Item Name> (333)
Bosentan

>  <Catalog Number> (333)
S4220

>  <Synonyms> (333)
N/A

>  <Target> (333)
Endothelin Receptor

>  <Form> (333)
Free Base

>  <URL> (333)
http://www.selleckchem.com/products/bosentan.html

>  <CAS Number> (333)
147536-97-8

>  <ALogP> (333)
3.948

>  <HBA_Count> (333)
9

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2

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11

>  <Name> (333)
Bosentan.cdx

$$$$
EHop-016.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (334)
335

>  <Formula> (334)
C25H30N6O

>  <MolWeight> (334)
430.5453

>  <Item Name> (334)
EHop-016

>  <Catalog Number> (334)
S7319

>  <Synonyms> (334)
N/A

>  <Target> (334)
Rac

>  <Form> (334)
Free Base

>  <URL> (334)
http://www.selleckchem.com/products/ehop-016.html

>  <CAS Number> (334)
1380432-32-5

>  <ALogP> (334)
4.407

>  <HBA_Count> (334)
3

>  <HBD_Count> (334)
2

>  <Num_RotatableBonds> (334)
8

>  <Name> (334)
EHop-016.cdx

$$$$
carbachol.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (335)
336

>  <Formula> (335)
C6H15ClN2O2

>  <MolWeight> (335)
182.6485

>  <Item Name> (335)
carbachol

>  <Catalog Number> (335)
S4359

>  <Synonyms> (335)
Carbamylcholine

>  <Target> (335)
Others

>  <Form> (335)
Chloride

>  <URL> (335)
http://www.selleckchem.com/products/carbachol.html

>  <CAS Number> (335)
51-83-2

>  <ALogP> (335)
-4.079

>  <HBA_Count> (335)
2

>  <HBD_Count> (335)
1

>  <Num_RotatableBonds> (335)
4

>  <Name> (335)
carbachol.cdx

$$$$
diphenylpyraline hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (336)
337

>  <Formula> (336)
C19H24ClNO

>  <MolWeight> (336)
317.85296

>  <Item Name> (336)
diphenylpyraline hydrochloride

>  <Catalog Number> (336)
S4321

>  <Synonyms> (336)
N/A

>  <Target> (336)
Others

>  <Form> (336)
hydrochloride

>  <URL> (336)
http://www.selleckchem.com/products/diphenylpyraline-hcl.html

>  <CAS Number> (336)
132-18-3

>  <ALogP> (336)
3.738

>  <HBA_Count> (336)
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0

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>  <Name> (336)
diphenylpyraline hydrochloride.cdx

$$$$
mepenzolate bromide.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (337)
338

>  <Formula> (337)
C21H26BrNO3

>  <MolWeight> (337)
420.34004

>  <Item Name> (337)
mepenzolate bromide

>  <Catalog Number> (337)
S4375

>  <Synonyms> (337)
N/A

>  <Target> (337)
Others

>  <Form> (337)
bromide

>  <URL> (337)
http://www.selleckchem.com/products/mepenzolate-bromide.html

>  <CAS Number> (337)
76-90-4

>  <ALogP> (337)
-1.048

>  <HBA_Count> (337)
2

>  <HBD_Count> (337)
0

>  <Num_RotatableBonds> (337)
5

>  <Name> (337)
mepenzolate bromide.cdx

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (338)
339

>  <Formula> (338)
C21H27ClN2S2

>  <MolWeight> (338)
407.03548

>  <Item Name> (338)
Thioridazine hydrochloride

>  <Catalog Number> (338)
S4374

>  <Synonyms> (338)
N/A

>  <Target> (338)
Others

>  <Form> (338)
hydrochloride

>  <URL> (338)
http://www.selleckchem.com/products/thioridazine-hcl.html

>  <CAS Number> (338)
130-61-0

>  <ALogP> (338)
5.945

>  <HBA_Count> (338)
0

>  <HBD_Count> (338)
0

>  <Num_RotatableBonds> (338)
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>  <Name> (338)
Thioridazine hydrochloride.cdx

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (339)
340

>  <Formula> (339)
C20H23ClN2O4

>  <MolWeight> (339)
390.86062

>  <Item Name> (339)
Chlorpheniramine Maleate

>  <Catalog Number> (339)
S1816

>  <Synonyms> (339)
Piriton

>  <Target> (339)
Histamine Receptor

>  <Form> (339)
Maleate

>  <URL> (339)
http://www.selleckchem.com/products/Chlorpheniramine-maleate.html

>  <CAS Number> (339)
113-92-8

>  <ALogP> (339)
0.7

>  <HBA_Count> (339)
3

>  <HBD_Count> (339)
0

>  <Num_RotatableBonds> (339)
7

>  <Name> (339)
Chlorpheniramine Maleate.cdx

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/09011709582D

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>  <Mol_ID> (340)
341

>  <Formula> (340)
C21H28O5

>  <MolWeight> (340)
360.44402

>  <Item Name> (340)
Prednisolone

>  <Catalog Number> (340)
S1737

>  <Synonyms> (340)
Decaprednil, Predonine

>  <Target> (340)
Glucocorticoid Receptor

>  <Form> (340)
Free Base

>  <URL> (340)
http://www.selleckchem.com/products/Prednisolone(Hydroretrocortine).html

>  <CAS Number> (340)
50-24-8

>  <ALogP> (340)
1.26

>  <HBA_Count> (340)
2

>  <HBD_Count> (340)
2

>  <Num_RotatableBonds> (340)
2

>  <Name> (340)
METI-DERM (prednisolone).cdx

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/09011709582D

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>  <Mol_ID> (341)
342

>  <Formula> (341)
C15H12O7

>  <MolWeight> (341)
304.25158

>  <Item Name> (341)
Taxifolin (Dihydroquercetin)

>  <Catalog Number> (341)
S2366

>  <Synonyms> (341)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (341)
VEGFR

>  <Form> (341)
Free Base

>  <URL> (341)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

>  <CAS Number> (341)
480-18-2

>  <ALogP> (341)
1.479

>  <HBA_Count> (341)
2

>  <HBD_Count> (341)
5

>  <Num_RotatableBonds> (341)
1

>  <Name> (341)
Taxifolin (Dihydroquercetin).cdx

$$$$
Alizapride hydrochloride.cdx
csChFnd80/09011709582D

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 15 16  1  0  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  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (342)
343

>  <Formula> (342)
C16H22ClN5O2

>  <MolWeight> (342)
351.83118

>  <Item Name> (342)
Alizapride hydrochloride

>  <Catalog Number> (342)
S4257

>  <Synonyms> (342)
N/A

>  <Target> (342)
Dopamine Receptor

>  <Form> (342)
hydrochloride

>  <URL> (342)
http://www.selleckchem.com/products/alizapride-hcl.html

>  <CAS Number> (342)
59338-87-3

>  <ALogP> (342)
2.253

>  <HBA_Count> (342)
4

>  <HBD_Count> (342)
2

>  <Num_RotatableBonds> (342)
6

>  <Name> (342)
Alizapride hydrochloride.cdx

$$$$
Brimonidine Tartrate.cdx
csChFnd80/09011709582D

 27 28  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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  5  2  0  0  0  0
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 13 14  1  0  0  0  0
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  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
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 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (343)
344

>  <Formula> (343)
C15H16BrN5O6

>  <MolWeight> (343)
442.22144

>  <Item Name> (343)
Brimonidine Tartrate

>  <Catalog Number> (343)
S4266

>  <Synonyms> (343)
N/A

>  <Target> (343)
Adrenergic Receptor

>  <Form> (343)
Tartrate

>  <URL> (343)
http://www.selleckchem.com/products/brimonidine-tartrate.html

>  <CAS Number> (343)
70359-46-5

>  <ALogP> (343)
-0.426

>  <HBA_Count> (343)
5

>  <HBD_Count> (343)
4

>  <Num_RotatableBonds> (343)
5

>  <Name> (343)
Brimonidine Tartrate.cdx

$$$$
Buspirone hydrochloride.cdx
csChFnd80/09011709582D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8071    5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    2.9142    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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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 12  7  1  0  0  0  0
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 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (344)
345

>  <Formula> (344)
C21H32ClN5O2

>  <MolWeight> (344)
421.96408

>  <Item Name> (344)
Buspirone hydrochloride

>  <Catalog Number> (344)
S4256

>  <Synonyms> (344)
N/A

>  <Target> (344)
5-HT Receptor

>  <Form> (344)
Hydrochloride

>  <URL> (344)
http://www.selleckchem.com/products/buspirone-hcl.html

>  <CAS Number> (344)
33386-08-2

>  <ALogP> (344)
2.403

>  <HBA_Count> (344)
4

>  <HBD_Count> (344)
0

>  <Num_RotatableBonds> (344)
6

>  <Name> (344)
Buspirone hydrochloride.cdx

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/09011709582D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (345)
346

>  <Formula> (345)
C25H32F3N3O4

>  <MolWeight> (345)
495.5344896

>  <Item Name> (345)
Silodosin

>  <Catalog Number> (345)
S1613

>  <Synonyms> (345)
N/A

>  <Target> (345)
Adrenergic Recepto

>  <Form> (345)
Free Base

>  <URL> (345)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

>  <CAS Number> (345)
160970-54-7

>  <ALogP> (345)
3.451

>  <HBA_Count> (345)
3

>  <HBD_Count> (345)
3

>  <Num_RotatableBonds> (345)
14

>  <Name> (345)
RAPAFLO (silodosin).cdx

$$$$
BMS-833923 (XL139).cdx
csChFnd80/09011709582D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (350)
351

>  <Formula> (350)
C29H32ClF3N2O3

>  <MolWeight> (350)
549.0241896

>  <Item Name> (350)
Almorexant HCl

>  <Catalog Number> (350)
S2160

>  <Synonyms> (350)
N/A

>  <Target> (350)
OX Receptor

>  <Form> (350)
Hydrochloride

>  <URL> (350)
http://www.selleckchem.com/products/almorexant-hcl.html

>  <CAS Number> (350)
913358-93-7

>  <ALogP> (350)
6.438

>  <HBA_Count> (350)
3

>  <HBD_Count> (350)
1

>  <Num_RotatableBonds> (350)
9

>  <Name> (350)
Almorexant HCl.cdx

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (351)
352

>  <Formula> (351)
C20H19NO4

>  <MolWeight> (351)
337.36916

>  <Item Name> (351)
(+)-MK 801 maleate

>  <Catalog Number> (351)
S2876

>  <Synonyms> (351)
N/A

>  <Target> (351)
NMDA

>  <Form> (351)
Maleate

>  <URL> (351)
http://www.selleckchem.com/products/mk-801-maleate.html

>  <CAS Number> (351)
77086-22-7

>  <ALogP> (351)
0.376

>  <HBA_Count> (351)
2

>  <HBD_Count> (351)
1

>  <Num_RotatableBonds> (351)
2

>  <Name> (351)
(-)-MK 801 maleate.cdx

$$$$
PF-543 .cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (352)
353

>  <Formula> (352)
C27H31NO4S

>  <MolWeight> (352)
465.60434

>  <Item Name> (352)
PF-543

>  <Catalog Number> (352)
S7177

>  <Synonyms> (352)
N/A

>  <Target> (352)
S1P Receptor

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/pf-543.html

>  <CAS Number> (352)
1415562-82-1

>  <ALogP> (352)
5.016

>  <HBA_Count> (352)
3

>  <HBD_Count> (352)
1

>  <Num_RotatableBonds> (352)
9

>  <Name> (352)
PF-543 .cdx

$$$$
EHT 1864.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (353)
354

>  <Formula> (353)
C25H29Cl2F3N2O4S

>  <MolWeight> (353)
581.4749696

>  <Item Name> (353)
EHT 1864 2HCl

>  <Catalog Number> (353)
S7482

>  <Synonyms> (353)
N/A

>  <Target> (353)
Rho

>  <Form> (353)
Dihydrochloride

>  <URL> (353)
http://www.selleckchem.com/products/eht-1864.html

>  <CAS Number> (353)
754240-09-0

>  <ALogP> (353)
4.663

>  <HBA_Count> (353)
5

>  <HBD_Count> (353)
0

>  <Num_RotatableBonds> (353)
11

>  <Name> (353)
EHT 1864.cdx

$$$$
Ospemifene.cdx
csChFnd80/09011709582D

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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    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
  2  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
  5 11  1  0  0  0  0
 11 12  2  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
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (354)
355

>  <Formula> (354)
C24H23ClO2

>  <MolWeight> (354)
378.89122

>  <Item Name> (354)
Ospemifene

>  <Catalog Number> (354)
S4285

>  <Synonyms> (354)
N/A

>  <Target> (354)
Estrogen/progestogen Receptor

>  <Form> (354)
Free Base

>  <URL> (354)
http://www.selleckchem.com/products/ospemifene.html

>  <CAS Number> (354)
128607-22-7

>  <ALogP> (354)
5.62

>  <HBA_Count> (354)
1

>  <HBD_Count> (354)
1

>  <Num_RotatableBonds> (354)
8

>  <Name> (354)
Ospemifene.cdx

$$$$
Carteolol hydrochloride.cdx
csChFnd80/09011709582D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    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
    8.4870    5.6000    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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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  3  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
    2.4249    2.1000    0.0000 N   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
    0.0000    2.1000    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
    1.2124    0.0000    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
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (355)
356

>  <Formula> (355)
C16H25ClN2O3

>  <MolWeight> (355)
328.8343

>  <Item Name> (355)
Carteolol HCl

>  <Catalog Number> (355)
S4278

>  <Synonyms> (355)
N/A

>  <Target> (355)
Adrenergic Receptor

>  <Form> (355)
Hydrochloride

>  <URL> (355)
http://www.selleckchem.com/products/carteolol-hci.html

>  <CAS Number> (355)
51781-21-6

>  <ALogP> (355)
1.664

>  <HBA_Count> (355)
2

>  <HBD_Count> (355)
3

>  <Num_RotatableBonds> (355)
6

>  <Name> (355)
Carteolol hydrochloride.cdx

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/09011709582D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    3.6253    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  1 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  2  1  0  0  0  0
  3 16  2  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
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (356)
357

>  <Formula> (356)
C20H22ClN

>  <MolWeight> (356)
311.84838

>  <Item Name> (356)
Cyclobenzaprine HCl

>  <Catalog Number> (356)
S4283

>  <Synonyms> (356)
N/A

>  <Target> (356)
5-HT Receptor

>  <Form> (356)
Hydrochloride

>  <URL> (356)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

>  <CAS Number> (356)
6202-23-9

>  <ALogP> (356)
4.709

>  <HBA_Count> (356)
0

>  <HBD_Count> (356)
0

>  <Num_RotatableBonds> (356)
3

>  <Name> (356)
Cyclobenzaprine HCl.cdx

$$$$
Bambuterol HCl.cdx
csChFnd80/09011709582D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 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
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (357)
358

>  <Formula> (357)
C18H30ClN3O5

>  <MolWeight> (357)
403.9009

>  <Item Name> (357)
Bambuterol HCl

>  <Catalog Number> (357)
S4277

>  <Synonyms> (357)
N/A

>  <Target> (357)
Adrenergic Receptor

>  <Form> (357)
Hydrochloride

>  <URL> (357)
http://www.selleckchem.com/products/bambuterol-hci.html

>  <CAS Number> (357)
81732-46-9

>  <ALogP> (357)
2.109

>  <HBA_Count> (357)
4

>  <HBD_Count> (357)
2

>  <Num_RotatableBonds> (357)
8

>  <Name> (357)
Bambuterol HCl.cdx

$$$$
Promethazine hydrochloride.cdx
csChFnd80/09011709582D

 21 22  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
    0.0000    4.9000    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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   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    4.9000    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
    6.0622    7.0000    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
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (358)
359

>  <Formula> (358)
C17H21ClN2S

>  <MolWeight> (358)
320.88004

>  <Item Name> (358)
Promethazine HCl

>  <Catalog Number> (358)
S4293

>  <Synonyms> (358)
N/A

>  <Target> (358)
Histamine Receptor

>  <Form> (358)
Hydrochloride

>  <URL> (358)
http://www.selleckchem.com/products/promethazine-hcl.html

>  <CAS Number> (358)
58-33-3

>  <ALogP> (358)
4.772

>  <HBA_Count> (358)
0

>  <HBD_Count> (358)
0

>  <Num_RotatableBonds> (358)
3

>  <Name> (358)
Promethazine hydrochloride.cdx

$$$$
MetoclopraMide HCl.cdx
csChFnd80/09011709582D

 21 20  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
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  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
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    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.8470    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
  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (359)
360

>  <Formula> (359)
C14H23Cl2N3O2

>  <MolWeight> (359)
336.25732

>  <Item Name> (359)
MetoclopraMide HCl

>  <Catalog Number> (359)
S4289

>  <Synonyms> (359)
N/A

>  <Target> (359)
Dopamine Receptor

>  <Form> (359)
Hydrochloride

>  <URL> (359)
http://www.selleckchem.com/products/metoclopramide-hcl.html

>  <CAS Number> (359)
7232-21-5

>  <ALogP> (359)
2.157

>  <HBA_Count> (359)
2

>  <HBD_Count> (359)
2

>  <Num_RotatableBonds> (359)
7

>  <Name> (359)
MetoclopraMide HCl.cdx

$$$$
Rotigotine.cdx
csChFnd80/09011709582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    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  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (360)
361

>  <Formula> (360)
C19H25NOS

>  <MolWeight> (360)
315.4729

>  <Item Name> (360)
Rotigotine

>  <Catalog Number> (360)
S4274

>  <Synonyms> (360)
N/A

>  <Target> (360)
Dopamine Receptor

>  <Form> (360)
Free Base

>  <URL> (360)
http://www.selleckchem.com/products/rotigotine.html

>  <CAS Number> (360)
99755-59-6

>  <ALogP> (360)
4.986

>  <HBA_Count> (360)
0

>  <HBD_Count> (360)
1

>  <Num_RotatableBonds> (360)
6

>  <Name> (360)
Rotigotine.cdx

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/09011709582D

 24 25  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
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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
  5  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  8 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
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 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
M  END
>  <Mol_ID> (361)
362

>  <Formula> (361)
C21H28ClNO

>  <MolWeight> (361)
345.90612

>  <Item Name> (361)
Diphenidol HCl

>  <Catalog Number> (361)
S4292

>  <Synonyms> (361)
N/A

>  <Target> (361)
AChR

>  <Form> (361)
Hydrochloride

>  <URL> (361)
http://www.selleckchem.com/products/diphenidol-hcl.html

>  <CAS Number> (361)
3254-89-5

>  <ALogP> (361)
4.774

>  <HBA_Count> (361)
0

>  <HBD_Count> (361)
0

>  <Num_RotatableBonds> (361)
6

>  <Name> (361)
Diphenidol hydrochloride.cdx

$$$$
Labetalol hydrochloride.cdx
csChFnd80/09011709582D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (362)
363

>  <Formula> (362)
C19H25ClN2O3

>  <MolWeight> (362)
364.8664

>  <Item Name> (362)
Labetalol HCl

>  <Catalog Number> (362)
S4291

>  <Synonyms> (362)
N/A

>  <Target> (362)
Adrenergic Receptor

>  <Form> (362)
Hydrochloride

>  <URL> (362)
http://www.selleckchem.com/products/labetalol-hcl.html

>  <CAS Number> (362)
32780-64-6

>  <ALogP> (362)
2.737

>  <HBA_Count> (362)
1

>  <HBD_Count> (362)
4

>  <Num_RotatableBonds> (362)
8

>  <Name> (362)
Labetalol hydrochloride.cdx

$$$$
Bepotastine besilate.cdx
csChFnd80/09011709582D

 37 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119   11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  1 10  1  0  0  0  0
 14 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
  4 13  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (363)
364

>  <Formula> (363)
C27H31ClN2O6S

>  <MolWeight> (363)
547.06284

>  <Item Name> (363)
Bepotastine Besilate

>  <Catalog Number> (363)
S3037

>  <Synonyms> (363)
N/A

>  <Target> (363)
Histamine Receptor

>  <Form> (363)
Besilate salt

>  <URL> (363)
http://www.selleckchem.com/products/bepotastine-besilate.html

>  <CAS Number> (363)
190786-44-8

>  <ALogP> (363)
1.371

>  <HBA_Count> (363)
3

>  <HBD_Count> (363)
0

>  <Num_RotatableBonds> (363)
9

>  <Name> (363)
Bepotastine besilate.cdx

$$$$
Fesoterodine fumarate.cdx
csChFnd80/09011709582D

 38 38  0  0  0  0  0  0  0  0999 V2000
    7.7020    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7020    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    8.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    4.5623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7020    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    5.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2564    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    3.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916    7.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4311    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
  7  3  1  6  0  0  0
  7  8  1  0  0  0  0
  7  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 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  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (364)
365

>  <Formula> (364)
C30H41NO7

>  <MolWeight> (364)
527.64904

>  <Item Name> (364)
Fesoterodine Fumarate

>  <Catalog Number> (364)
S2240

>  <Synonyms> (364)
N/A

>  <Target> (364)
AChR

>  <Form> (364)
Fumarate 

>  <URL> (364)
http://www.selleckchem.com/products/Fesoterodine-fumarate-Toviaz.html

>  <CAS Number> (364)
286930-03-8

>  <ALogP> (364)
2.714

>  <HBA_Count> (364)
4

>  <HBD_Count> (364)
1

>  <Num_RotatableBonds> (364)
13

>  <Name> (364)
Fesoterodine fumarate.cdx

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/09011709582D

 67 68  0  0  0  0  0  0  0  0999 V2000
    8.6143    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    6.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4019    7.7597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1852    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    7.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    6.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    5.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    8.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    9.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8268   10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    9.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601   10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601   11.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434   12.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8268   11.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434   14.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310   14.7719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559   14.7719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434   15.4768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4725    9.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850   10.5646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4725    8.4646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6892    9.1622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019   10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601    3.5500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    4.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    4.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    3.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    2.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    0.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    3.2262    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    4.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    2.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9819    7.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1985    7.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4110    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6234    7.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8358    7.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0483    7.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2607    7.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4731    7.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6856    7.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2607    5.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0483    9.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8358    5.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6234    9.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7624    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4039    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6163    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8288    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0412    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8288    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4039    3.5000    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
  7  1  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 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
 14 29  1  6  0  0  0
  4 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  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 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  1  0  0  0
 47 52  1  6  0  0  0
 46 53  1  6  0  0  0
 45 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  1  1  0  0  0
 60 65  1  6  0  0  0
 59 66  1  6  0  0  0
 58 67  1  6  0  0  0
M  END
>  <Mol_ID> (365)
366

>  <Formula> (365)
C37H56F7N6O16P

>  <MolWeight> (365)
1004.8337234

>  <Item Name> (365)
Fosaprepitant dimeglumine salt

>  <Catalog Number> (365)
S3038

>  <Synonyms> (365)
MK-0517

>  <Target> (365)
Others

>  <Form> (365)
dimeglumine salt

>  <URL> (365)
http://www.selleckchem.com/products/fosaprepitant.html

>  <CAS Number> (365)
265121-04-8

>  <ALogP> (365)
-1.235

>  <HBA_Count> (365)
4

>  <HBD_Count> (365)
13

>  <Num_RotatableBonds> (365)
21

>  <Name> (365)
Fosaprepitant dimeglumine.cdx

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/09011709582D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.9535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    4.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (366)
367

>  <Formula> (366)
C22H26ClF2NO4

>  <MolWeight> (366)
441.8959464

>  <Item Name> (366)
Nebivolol HCl

>  <Catalog Number> (366)
S1549

>  <Synonyms> (366)
N/A

>  <Target> (366)
Adrenergic Receptor

>  <Form> (366)
Hydrochloride

>  <URL> (366)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <CAS Number> (366)
152520-56-4

>  <ALogP> (366)
3.939

>  <HBA_Count> (366)
2

>  <HBD_Count> (366)
3

>  <Num_RotatableBonds> (366)
6

>  <Name> (366)
Nebivolol HCl (R-067555).cdx

$$$$
Nitenpyram.cdx
csChFnd80/09011709582D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   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
  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
  1  7  1  0  0  0  0
  4  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
 11 12  1  0  0  0  0
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 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (367)
368

>  <Formula> (367)
C11H15ClN4O2

>  <MolWeight> (367)
270.7154

>  <Item Name> (367)
Nitenpyram

>  <Catalog Number> (367)
S4422

>  <Synonyms> (367)
N/A

>  <Target> (367)
AChR

>  <Form> (367)
Free Base

>  <URL> (367)
http://www.selleckchem.com/products/nitenpyram.html

>  <CAS Number> (367)
150824-47-8

>  <ALogP> (367)
1.7

>  <HBA_Count> (367)
1

>  <HBD_Count> (367)
1

>  <Num_RotatableBonds> (367)
6

>  <Name> (367)
Nitenpyram.cdx

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/09011709582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    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    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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (368)
369

>  <Formula> (368)
C15H17ClIN3O3

>  <MolWeight> (368)
449.67125

>  <Item Name> (368)
K-Ras(G12C) inhibitor 12

>  <Catalog Number> (368)
S7331

>  <Synonyms> (368)
N/A

>  <Target> (368)
Rho

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

>  <CAS Number> (368)
1469337-95-8

>  <ALogP> (368)
1.819

>  <HBA_Count> (368)
2

>  <HBD_Count> (368)
2

>  <Num_RotatableBonds> (368)
4

>  <Name> (368)
K-Ras(G12C) inhibitor 12.cdx

$$$$
Salmeterol xinafoate.cdx
csChFnd80/09011709582D

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    6.5870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2951    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (369)
370

>  <Formula> (369)
C36H45NO7

>  <MolWeight> (369)
603.745

>  <Item Name> (369)
Salmeterol Xinafoate

>  <Catalog Number> (369)
S4296

>  <Synonyms> (369)
N/A

>  <Target> (369)
Adrenergic Receptor

>  <Form> (369)
xinafoate

>  <URL> (369)
http://www.selleckchem.com/products/salmeterol-xinafoate.html

>  <CAS Number> (369)
94749-08-3

>  <ALogP> (369)
3.673

>  <HBA_Count> (369)
2

>  <HBD_Count> (369)
5

>  <Num_RotatableBonds> (369)
17

>  <Name> (369)
Salmeterol xinafoate.cdx

$$$$
PD128907.cdx
csChFnd80/09011709582D

 21 22  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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Dopamine Receptor

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AChR

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M  END
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375

>  <Formula> (374)
C25H20N4O3

>  <MolWeight> (374)
424.4513

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RBC8

>  <Catalog Number> (374)
S7606

>  <Synonyms> (374)
N/A

>  <Target> (374)
Others

>  <Form> (374)
Free Base

>  <URL> (374)
http://www.selleckchem.com/products/rbc8.html

>  <CAS Number> (374)
361185-42-4

>  <ALogP> (374)
4.253

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4

>  <HBD_Count> (374)
2

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4

>  <Name> (374)
RBC8.cdx

$$$$
ML141.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (375)
376

>  <Formula> (375)
C22H21N3O3S

>  <MolWeight> (375)
407.48544

>  <Item Name> (375)
ML141

>  <Catalog Number> (375)
S7686

>  <Synonyms> (375)
CID-2950007

>  <Target> (375)
Rho

>  <Form> (375)
Free Base

>  <URL> (375)
http://www.selleckchem.com/products/ml141.html

>  <CAS Number> (375)
71203-35-5

>  <ALogP> (375)
3.87

>  <HBA_Count> (375)
4

>  <HBD_Count> (375)
1

>  <Num_RotatableBonds> (375)
5

>  <Name> (375)
ML141.cdx

$$$$
Reversine.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (376)
377

>  <Formula> (376)
C21H27N7O

>  <MolWeight> (376)
393.48538

>  <Item Name> (376)
Reversine

>  <Catalog Number> (376)
S7588

>  <Synonyms> (376)
N/A

>  <Target> (376)
Adenosine Receptor

>  <Form> (376)
Free Base

>  <URL> (376)
http://www.selleckchem.com/products/reversine.html

>  <CAS Number> (376)
656820-32-5

>  <ALogP> (376)
3.893

>  <HBA_Count> (376)
4

>  <HBD_Count> (376)
3

>  <Num_RotatableBonds> (376)
5

>  <Name> (376)
Reversine.cdx

$$$$
WAY 100635 meleate.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (377)
378

>  <Formula> (377)
C29H38N4O6

>  <MolWeight> (377)
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    8.4044    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067    5.1192    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
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 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (382)
383

>  <Formula> (382)
C13H10Cl3N5

>  <MolWeight> (382)
342.611

>  <Item Name> (382)
A-438079 HCl

>  <Catalog Number> (382)
S7705

>  <Synonyms> (382)
N/A

>  <Target> (382)
P2 Receptor

>  <Form> (382)
Hydrochloride

>  <URL> (382)
http://www.selleckchem.com/products/a-438079-hcl.html

>  <CAS Number> (382)
899431-18-6

>  <ALogP> (382)
3.209

>  <HBA_Count> (382)
4

>  <HBD_Count> (382)
0

>  <Num_RotatableBonds> (382)
3

>  <Name> (382)
A-438079 HCl.cdx

$$$$
Ulipristal.cdx
csChFnd80/09011709582D

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    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
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  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  6  0  0  0
  5 14  1  1  0  0  0
  1 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  2 24  2  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  3  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  2  0  0  0  0
 30 32  2  0  0  0  0
  3 33  1  1  0  0  0
  4 34  1  6  0  0  0
M  END
>  <Mol_ID> (383)
384

>  <Formula> (383)
C28H35NO3

>  <MolWeight> (383)
433.5824

>  <Item Name> (383)
Ulipristal

>  <Catalog Number> (383)
S3081

>  <Synonyms> (383)
CDB-2914

>  <Target> (383)
Estrogen/progestogen Receptor

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/ulipristal.html

>  <CAS Number> (383)
159811-51-5

>  <ALogP> (383)
4.309

>  <HBA_Count> (383)
2

>  <HBD_Count> (383)
0

>  <Num_RotatableBonds> (383)
3

>  <Name> (383)
Ulipristal.cdx

$$$$
Licochalcone A.cdx
csChFnd80/09011709582D

 25 26  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
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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 O   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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 10 12  2  0  0  0  0
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 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (384)
385

>  <Formula> (384)
C21H22O4

>  <MolWeight> (384)
338.39698

>  <Item Name> (384)
Licochalcone A

>  <Catalog Number> (384)
S7828

>  <Synonyms> (384)
N/A

>  <Target> (384)
Estrogen/progestogen Receptor

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/licochalcone-a.html

>  <CAS Number> (384)
58749-22-7

>  <ALogP> (384)
4.667

>  <HBA_Count> (384)
2

>  <HBD_Count> (384)
2

>  <Num_RotatableBonds> (384)
6

>  <Name> (384)
Licochalcone A.cdx

$$$$
Endoxifen HCl.cdx
csChFnd80/09011709582D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 19  7  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (385)
386

>  <Formula> (385)
C25H28ClNO2

>  <MolWeight> (385)
409.94832

>  <Item Name> (385)
Endoxifen HCl

>  <Catalog Number> (385)
S7839

>  <Synonyms> (385)
N/A

>  <Target> (385)
Estrogen/progestogen Receptor

>  <Form> (385)
Hydrochloride

>  <URL> (385)
http://www.selleckchem.com/products/endoxifen-hcl.html

>  <CAS Number> (385)
1032008-74-4

>  <ALogP> (385)
5.923

>  <HBA_Count> (385)
1

>  <HBD_Count> (385)
2

>  <Num_RotatableBonds> (385)
8

>  <Name> (385)
Endoxifen HCl.cdx

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/09011709582D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Smoothened Agonist (SAG) HCl

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N/A

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Hedgehog/Smoothened

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Hydrochloride

>  <URL> (386)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

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912545-86-9

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Smoothened agonist (SAG) HCl.cdx

$$$$
BQ-123.cdx
csChFnd80/09011709582D

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Endothelin Receptor

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Free Base

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http://www.selleckchem.com/products/bq-123.html

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136553-81-6

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BQ-123.cdx

$$$$
ABC294640.cdx
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S1P Receptor

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915385-81-8

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ABC294640.cdx

$$$$
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Sotagliflozin (LX4211)

>  <Catalog Number> (389)
S8103

>  <Synonyms> (389)
N/A

>  <Target> (389)
SGLT

>  <Form> (389)
Free Base

>  <URL> (389)
http://www.selleckchem.com/products/sotagliflozin-lx4211.html

>  <CAS Number> (389)
1018899-04-1

>  <ALogP> (389)
3.734

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Sotagliflozin (LX4211).cdx

$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/09011709582D

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C29H33FN2O4

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S8067

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SCH 530348, MK-5348

>  <Target> (390)
Protease-activated Receptor

>  <Form> (390)
Free Base

>  <URL> (390)
http://www.selleckchem.com/products/vorapaxar.html

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618385-01-6

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Vorapaxar (SCH 530348).cdx

$$$$
SKF38393.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (391)
392

>  <Formula> (391)
C16H18ClNO2

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291.77262

>  <Item Name> (391)
SKF38393 HCl

>  <Catalog Number> (391)
S7993

>  <Synonyms> (391)
N/A

>  <Target> (391)
Dopamine Receptor

>  <Form> (391)
Hydrochloride

>  <URL> (391)
http://www.selleckchem.com/products/skf38393-hcl.html

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62717-42-4

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SKF38393.cdx

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/09011709582D

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C14H15Cl2NS

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Ticlopidine hydrochloride

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S1984

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N/A

>  <Target> (392)
P2 Receptor

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Hydrochloride

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http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

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53885-35-1

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Ticlopidine hydrochloride.cdx

$$$$
PF-5274857.cdx
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PF-5274857

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Smoothened

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Free Base

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   13.7206    7.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9330    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3291    7.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6134    7.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9972    5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1259    2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2739    3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0986   -0.5886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  7  9  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (394)
395

>  <Formula> (394)
C28H62Cl8N8

>  <MolWeight> (394)
794.46948

>  <Item Name> (394)
Plerixafor 8HCl (DB06809)

>  <Catalog Number> (394)
S3013

>  <Synonyms> (394)
AMD3100

>  <Target> (394)
CXCR

>  <Form> (394)
Octahydrochloride 

>  <URL> (394)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

>  <CAS Number> (394)
155148-31-5

>  <ALogP> (394)
2.536

>  <HBA_Count> (394)
0

>  <HBD_Count> (394)
6

>  <Num_RotatableBonds> (394)
4

>  <Name> (394)
Plerixafor 8HCl.cdx

$$$$
Sitaxentan sodium.cdx
csChFnd80/09011709582D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.5601    4.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197    4.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4137    6.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    1.6589    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    6.2863    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  2  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 17  1  0  0  0  0
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 19 20  2  0  0  0  0
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 17 21  2  0  0  0  0
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  1 10  1  0  0  0  0
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 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
>  <Mol_ID> (395)
396

>  <Formula> (395)
C18H14ClN2NaO6S2

>  <MolWeight> (395)
476.88633

>  <Item Name> (395)
Sitaxentan sodium (TBC-11251)

>  <Catalog Number> (395)
S3034

>  <Synonyms> (395)
N/A

>  <Target> (395)
ETA Receptor

>  <Form> (395)
Sodium salt

>  <URL> (395)
http://www.selleckchem.com/products/sitaxentan-sodium-tbc-11251.html

>  <CAS Number> (395)
210421-74-2

>  <ALogP> (395)
3.593

>  <HBA_Count> (395)
7

>  <HBD_Count> (395)
0

>  <Num_RotatableBonds> (395)
6

>  <Name> (395)
Sitaxentan sodium.cdx

$$$$
Palonosetron HCl.cdx
csChFnd80/09011709582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7998    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    3.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0804    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    6.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5005    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  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
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 15 20  1  0  0  0  0
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 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (396)
397

>  <Formula> (396)
C19H25ClN2O

>  <MolWeight> (396)
332.8676

>  <Item Name> (396)
Palonosetron HCl

>  <Catalog Number> (396)
S3050

>  <Synonyms> (396)
N/A

>  <Target> (396)
5-HT Receptor

>  <Form> (396)
HCL

>  <URL> (396)
http://www.selleckchem.com/products/palonosetron-hcl.html

>  <CAS Number> (396)
135729-62-3

>  <ALogP> (396)
3.127

>  <HBA_Count> (396)
1

>  <HBD_Count> (396)
0

>  <Num_RotatableBonds> (396)
1

>  <Name> (396)
Palonosetron HCl.cdx

$$$$
(R)-baclofen.cdx
csChFnd80/09011709582D

 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
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    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
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 10 11  1  0  0  0  0
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  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (397)
398

>  <Formula> (397)
C10H12ClNO2

>  <MolWeight> (397)
213.66078

>  <Item Name> (397)
(R)-baclofen

>  <Catalog Number> (397)
S3072

>  <Synonyms> (397)
N/A

>  <Target> (397)
GABA Receptor

>  <Form> (397)
Free Base

>  <URL> (397)
http://www.selleckchem.com/products/r-baclofen.html

>  <CAS Number> (397)
69308-37-8

>  <ALogP> (397)
-1.06

>  <HBA_Count> (397)
1

>  <HBD_Count> (397)
1

>  <Num_RotatableBonds> (397)
4

>  <Name> (397)
(R)-baclofen.cdx

$$$$
Prazosin hydrochloride.cdx
csChFnd80/09011709582D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2497    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6191    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3191    7.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3823    8.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7186    2.2578    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
  5  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  6  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 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 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (398)
399

>  <Formula> (398)
C19H22ClN5O4

>  <MolWeight> (398)
419.86208

>  <Item Name> (398)
Prazosin HCl

>  <Catalog Number> (398)
S1424

>  <Synonyms> (398)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (398)
Others

>  <Form> (398)
Hydrochloride

>  <URL> (398)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

>  <CAS Number> (398)
19237-84-4

>  <ALogP> (398)
2.489

>  <HBA_Count> (398)
6

>  <HBD_Count> (398)
1

>  <Num_RotatableBonds> (398)
4

>  <Name> (398)
Prazosin hydrochloride.cdx

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/09011709582D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    4.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4849    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 11 20  1  1  0  0  0
  9 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 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
M  END
>  <Mol_ID> (399)
400

>  <Formula> (399)
C21H31N3O5

>  <MolWeight> (399)
405.48794

>  <Item Name> (399)
Lisinopril (Zestril)

>  <Catalog Number> (399)
S2076

>  <Synonyms> (399)
Prinivil

>  <Target> (399)
RAAS

>  <Form> (399)
Free Base

>  <URL> (399)
http://www.selleckchem.com/products/lisinopril-zestril.html

>  <CAS Number> (399)
83915-83-7

>  <ALogP> (399)
-3.673

>  <HBA_Count> (399)
3

>  <HBD_Count> (399)
2

>  <Num_RotatableBonds> (399)
12

>  <Name> (399)
LIQUID PRED (Lisinopril).cdx

$$$$
Cilazapril monohydrate.cdx
csChFnd80/09011709582D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    5.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1319    3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3700    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2864    3.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0252    4.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7832    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5922    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6368    3.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3756    5.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0698    5.7071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8052    7.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935    6.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8635    7.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4823    7.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209    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
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 10  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  6  0  0  0
 20 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (400)
401

>  <Formula> (400)
C22H33N3O6

>  <MolWeight> (400)
435.51392

>  <Item Name> (400)
Cilazapril monohydrate (Inhibace)

>  <Catalog Number> (400)
S2081

>  <Synonyms> (400)
N/A

>  <Target> (400)
RAAS

>  <Form> (400)
Monohydrate

>  <URL> (400)
http://www.selleckchem.com/products/cilazapril-monohydrate-inhibace.html

>  <CAS Number> (400)
92077-78-6

>  <ALogP> (400)
-0.922

>  <HBA_Count> (400)
4

>  <HBD_Count> (400)
1

>  <Num_RotatableBonds> (400)
9

>  <Name> (400)
Cilazapril monohydrate.cdx

$$$$
Fosinopril sodium.cdx
csChFnd80/09011709582D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.9951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   14.6894    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.7951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   16.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   13.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   16.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8116   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   18.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   18.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2280   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   20.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951   13.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8951   13.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   12.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   15.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   15.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   18.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   18.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7180   12.3444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0495   12.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0495   14.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7180   14.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2869   11.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2205    9.9807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8306    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9223   10.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1782   14.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4572   14.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5898   15.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4435   16.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1645   17.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   16.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  1 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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 16  1  0  0  0  0
 27 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 29 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (401)
402

>  <Formula> (401)
C30H45NNaO7P

>  <MolWeight> (401)
585.644331

>  <Item Name> (401)
Fosinopril sodium (Monopril)

>  <Catalog Number> (401)
S2095

>  <Synonyms> (401)
N/A

>  <Target> (401)
RAAS

>  <Form> (401)
Sodium Salt 

>  <URL> (401)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (401)
88889-14-9

>  <ALogP> (401)
4.129

>  <HBA_Count> (401)
5

>  <HBD_Count> (401)
0

>  <Num_RotatableBonds> (401)
15

>  <Name> (401)
Fosinopril sodium.cdx

$$$$
Gabapentin hcl.cdx
csChFnd80/09011709582D

 13 12  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
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (402)
403

>  <Formula> (402)
C9H18ClNO2

>  <MolWeight> (402)
207.69772

>  <Item Name> (402)
Gabapentin Hydrochloride

>  <Catalog Number> (402)
S1338

>  <Synonyms> (402)
Gabarone, Neurontin

>  <Target> (402)
GABA Receptor

>  <Form> (402)
Hydrochloride

>  <URL> (402)
http://www.selleckchem.com/products/Gabapentin.html

>  <CAS Number> (402)
60142-95-2

>  <ALogP> (402)
-1.104

>  <HBA_Count> (402)
1

>  <HBD_Count> (402)
1

>  <Num_RotatableBonds> (402)
3

>  <Name> (402)
Gabapentin hcl.cdx

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/09011709582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  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  1  0  0  0
  9  2  1  0  0  0  0
  7 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  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (403)
404

>  <Formula> (403)
C17H22BrNO3

>  <MolWeight> (403)
368.26548

>  <Item Name> (403)
Galanthamine hydrobromide

>  <Catalog Number> (403)
S1339

>  <Synonyms> (403)
Reminyl

>  <Target> (403)
AChR
mAChRs

>  <Form> (403)
Hydrobromide

>  <URL> (403)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (403)
1953-04-4

>  <ALogP> (403)
1.933

>  <HBA_Count> (403)
2

>  <HBD_Count> (403)
1

>  <Num_RotatableBonds> (403)
1

>  <Name> (403)
Galanthamine hydrobromide.cdx

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/09011709582D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (404)
405

>  <Formula> (404)
C18H25ClN4O

>  <MolWeight> (404)
348.8703

>  <Item Name> (404)
Granisetron HCl

>  <Catalog Number> (404)
S1345

>  <Synonyms> (404)
Kytril

>  <Target> (404)
5-HT Receptor

>  <Form> (404)
Hydrochloride

>  <URL> (404)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

>  <CAS Number> (404)
107007-99-8

>  <ALogP> (404)
2.783

>  <HBA_Count> (404)
2

>  <HBD_Count> (404)
1

>  <Num_RotatableBonds> (404)
2

>  <Name> (404)
Granisetron Hydrochloride.cdx

$$$$
Varenicline tartrate.cdx
csChFnd80/09011709582D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3846    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    2.8430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    4.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    4.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.9400    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  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
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 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 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (405)
406

>  <Formula> (405)
C17H19N3O6

>  <MolWeight> (405)
361.34926

>  <Item Name> (405)
Varenicline tartrate

>  <Catalog Number> (405)
S1440

>  <Synonyms> (405)
Chantix, Champix

>  <Target> (405)
AChR

>  <Form> (405)
Tartrate

>  <URL> (405)
http://www.selleckchem.com/products/Varenicline-tartrate.html

>  <CAS Number> (405)
375815-87-5

>  <ALogP> (405)
-3.33

>  <HBA_Count> (405)
4

>  <HBD_Count> (405)
3

>  <Num_RotatableBonds> (405)
3

>  <Name> (405)
Varenicline tartrate.cdx

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/09011709582D

 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
  4  5  1  0  0  0  0
  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> (406)
407

>  <Formula> (406)
C23H43N3O5

>  <MolWeight> (406)
441.60462

>  <Item Name> (406)
Perindopril Erbumine (Aceon)

>  <Catalog Number> (406)
S1506

>  <Synonyms> (406)
Perindopril, Coversyl

>  <Target> (406)
RAAS

>  <Form> (406)
t-Butylamine

>  <URL> (406)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

>  <CAS Number> (406)
107133-36-8

>  <ALogP> (406)
0.016

>  <HBA_Count> (406)
4

>  <HBD_Count> (406)
2

>  <Num_RotatableBonds> (406)
9

>  <Name> (406)
ACEON (perindopril erbumine).cdx

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/09011709582D

 12 12  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 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
    3.6373    0.0000    0.0000 N   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
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (407)
408

>  <Formula> (407)
C9H17NO2

>  <MolWeight> (407)
171.23678

>  <Item Name> (407)
Gabapentin (Neurontin)

>  <Catalog Number> (407)
S2133

>  <Synonyms> (407)
Fanatrex, Gabarone, Neurontin

>  <Target> (407)
GABA Receptor

>  <Form> (407)
Free Base

>  <URL> (407)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

>  <CAS Number> (407)
60142-96-3

>  <ALogP> (407)
-1.486

>  <HBA_Count> (407)
1

>  <HBD_Count> (407)
1

>  <Num_RotatableBonds> (407)
3

>  <Name> (407)
NEURONTIN (gabapentin).cdx

$$$$
Dihydromyricetin.cdx
csChFnd80/09011709582D

 23 25  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  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  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    1.3976    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
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.8993    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
  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
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (408)
409

>  <Formula> (408)
C15H12O8

>  <MolWeight> (408)
320.25098

>  <Item Name> (408)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (408)
S2399

>  <Synonyms> (408)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin

>  <Target> (408)
Others

>  <Form> (408)
Free Base

>  <URL> (408)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

>  <CAS Number> (408)
27200-12-0

>  <ALogP> (408)
1.237

>  <HBA_Count> (408)
2

>  <HBD_Count> (408)
6

>  <Num_RotatableBonds> (408)
1

>  <Name> (408)
Dihydromyricetin.cdx

$$$$
Donepezil HCl.cdx
csChFnd80/09011709582D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (409)
410

>  <Formula> (409)
C24H30ClNO3

>  <MolWeight> (409)
415.9529

>  <Item Name> (409)
Donepezil HCl (Aricept)

>  <Catalog Number> (409)
S2462

>  <Synonyms> (409)
N/A

>  <Target> (409)
AChR

>  <Form> (409)
Hydrochloride

>  <URL> (409)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

>  <CAS Number> (409)
120011-70-3

>  <ALogP> (409)
4.951

>  <HBA_Count> (409)
3

>  <HBD_Count> (409)
0

>  <Num_RotatableBonds> (409)
6

>  <Name> (409)
Donepezil HCl.cdx

$$$$
Neostigmine bromide.cdx
csChFnd80/09011709582D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    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
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  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
    0.0000    2.1000    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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  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
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (410)
411

>  <Formula> (410)
C12H19BrN2O2

>  <MolWeight> (410)
303.19546

>  <Item Name> (410)
Neostigmine bromide (Prostigmin)

>  <Catalog Number> (410)
S2490

>  <Synonyms> (410)
Prostigmin, Vagostigmin

>  <Target> (410)
AChR

>  <Form> (410)
Bromide

>  <URL> (410)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

>  <CAS Number> (410)
114-80-7

>  <ALogP> (410)
-1.907

>  <HBA_Count> (410)
2

>  <HBD_Count> (410)
0

>  <Num_RotatableBonds> (410)
3

>  <Name> (410)
Neostigmine bromide.cdx

$$$$
Salbutamol sulfate.cdx
csChFnd80/09011709582D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    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
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (411)
412

>  <Formula> (411)
C13H23NO7S

>  <MolWeight> (411)
337.38922

>  <Item Name> (411)
Salbutamol sulfate (Albuterol)

>  <Catalog Number> (411)
S2507

>  <Synonyms> (411)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (411)
Adrenergic Receptor

>  <Form> (411)
Sulfate

>  <URL> (411)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

>  <CAS Number> (411)
51022-70-9

>  <ALogP> (411)
0.334

>  <HBA_Count> (411)
0

>  <HBD_Count> (411)
4

>  <Num_RotatableBonds> (411)
5

>  <Name> (411)
Salbutamol sulfate.cdx

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/09011709582D

 10  9  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 C   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 C   0  0  1  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
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (412)
413

>  <Formula> (412)
C5H10N2O3

>  <MolWeight> (412)
146.1445

>  <Item Name> (412)
L-Glutamine

>  <Catalog Number> (412)
S1749

>  <Synonyms> (412)
N/A

>  <Target> (412)
Others

>  <Form> (412)
Free Base

>  <URL> (412)
http://www.selleckchem.com/products/Glutamine.html

>  <CAS Number> (412)
56-85-9

>  <ALogP> (412)
-4.087

>  <HBA_Count> (412)
2

>  <HBD_Count> (412)
2

>  <Num_RotatableBonds> (412)
4

>  <Name> (412)
NUTRESTORE (glutamine).cdx

$$$$
Pemirolast potassium.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (413)
414

>  <Formula> (413)
C10H7KN6O

>  <MolWeight> (413)
266.30048

>  <Item Name> (413)
Pemirolast (BMY 26517) potassium

>  <Catalog Number> (413)
S4008

>  <Synonyms> (413)
TWT-8152

>  <Target> (413)
Histamine Receptor

>  <Form> (413)
Potassium

>  <URL> (413)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

>  <CAS Number> (413)
100299-08-9

>  <ALogP> (413)
-1.246

>  <HBA_Count> (413)
5

>  <HBD_Count> (413)
0

>  <Num_RotatableBonds> (413)
1

>  <Name> (413)
Pemirolast potassium.cdx

$$$$
(+)-Bicuculline.cdx
csChFnd80/09011709582D

 29 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (414)
415

>  <Formula> (414)
C20H17NO6

>  <MolWeight> (414)
367.35208

>  <Item Name> (414)
(+)-Bicuculline

>  <Catalog Number> (414)
S7071

>  <Synonyms> (414)
D-Bicuculline

>  <Target> (414)
GABA Receptor

>  <Form> (414)
Free Base

>  <URL> (414)
http://www.selleckchem.com/products/bicuculline.html

>  <CAS Number> (414)
485-49-4

>  <ALogP> (414)
2.829

>  <HBA_Count> (414)
6

>  <HBD_Count> (414)
0

>  <Num_RotatableBonds> (414)
1

>  <Name> (414)
(+)-Bicuculline.cdx

$$$$
Hexamethonium bromide.cdx
csChFnd80/09011709582D

 16 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (415)
416

>  <Formula> (415)
C12H30Br2N2

>  <MolWeight> (415)
362.188

>  <Item Name> (415)
Hexamethonium Bromide

>  <Catalog Number> (415)
S4069

>  <Synonyms> (415)
N/A

>  <Target> (415)
AChR

>  <Form> (415)
Bromide

>  <URL> (415)
http://www.selleckchem.com/products/hexamethonium-bromide.html

>  <CAS Number> (415)
55-97-0

>  <ALogP> (415)
-5.532

>  <HBA_Count> (415)
0

>  <HBD_Count> (415)
0

>  <Num_RotatableBonds> (415)
7

>  <Name> (415)
Hexamethonium bromide.cdx

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/09011709582D

 24 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (416)
417

>  <Formula> (416)
C14H34Cl2N2O6

>  <MolWeight> (416)
397.33556

>  <Item Name> (416)
Succinylcholine Chloride Dihydrate

>  <Catalog Number> (416)
S4121

>  <Synonyms> (416)
Suxamethonium Chloride Dihydrate

>  <Target> (416)
AChR

>  <Form> (416)
Chloride dihydrate

>  <URL> (416)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.ht

>  <CAS Number> (416)
6101-15-1

>  <ALogP> (416)
-8.102

>  <HBA_Count> (416)
4

>  <HBD_Count> (416)
0

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11

>  <Name> (416)
Succinylcholine Chloride Dihydrate.cdx

$$$$
Terbutaline sulfate.cdx
csChFnd80/09011709582D

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 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (417)
418

>  <Formula> (417)
C24H40N2O10S

>  <MolWeight> (417)
548.6468

>  <Item Name> (417)
Terbutaline Sulfate

>  <Catalog Number> (417)
S4127

>  <Synonyms> (417)
N/A

>  <Target> (417)
Adrenergic Receptor

>  <Form> (417)
Sulfate

>  <URL> (417)
https://www.selleckchem.com/products/terbutaline-sulfate.html

>  <CAS Number> (417)
23031-32-5

>  <ALogP> (417)
2.001

>  <HBA_Count> (417)
0

>  <HBD_Count> (417)
8

>  <Num_RotatableBonds> (417)
8

>  <Name> (417)
Terbutaline sulfate.cdx

$$$$
Ebastine.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (418)
419

>  <Formula> (418)
C32H39NO2

>  <MolWeight> (418)
469.65756

>  <Item Name> (418)
Ebastine

>  <Catalog Number> (418)
S4262

>  <Synonyms> (418)
N/A

>  <Target> (418)
Others

>  <Form> (418)
Free Base

>  <URL> (418)
http://www.selleckchem.com/products/ebastine.html

>  <CAS Number> (418)
90729-43-4

>  <ALogP> (418)
6.582

>  <HBA_Count> (418)
2

>  <HBD_Count> (418)
0

>  <Num_RotatableBonds> (418)
10

>  <Name> (418)
Ebastine.cdx

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/09011709582D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (419)
420

>  <Formula> (419)
C26H28ClN5O2

>  <MolWeight> (419)
477.98582

>  <Item Name> (419)
Vilazodone Hydrochloride

>  <Catalog Number> (419)
S4259

>  <Synonyms> (419)
N/A

>  <Target> (419)
Others

>  <Form> (419)
Hydrochloride

>  <URL> (419)
http://www.selleckchem.com/products/vilazodone-hcl.html

>  <CAS Number> (419)
163521-08-2

>  <ALogP> (419)
4.918

>  <HBA_Count> (419)
2

>  <HBD_Count> (419)
2

>  <Num_RotatableBonds> (419)
7

>  <Name> (419)
Vilazodone Hydrochloride.cdx

$$$$
Rilmenidine phosphate.cdx
csChFnd80/09011709582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  8  1  0  0  0  0
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M  END
>  <Mol_ID> (420)
421

>  <Formula> (420)
C10H19N2O5P

>  <MolWeight> (420)
278.242021

>  <Item Name> (420)
Rilmenidine Phosphate

>  <Catalog Number> (420)
S7548

>  <Synonyms> (420)
N/A

>  <Target> (420)
Others

>  <Form> (420)
Phosphate

>  <URL> (420)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

>  <CAS Number> (420)
85409-38-7

>  <ALogP> (420)
1.296

>  <HBA_Count> (420)
2

>  <HBD_Count> (420)
1

>  <Num_RotatableBonds> (420)
4

>  <Name> (420)
Rilmenidine phosphate.cdx

$$$$
Salirasib.cdx
csChFnd80/09011709582D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (421)
422

>  <Formula> (421)
C22H30O2S

>  <MolWeight> (421)
358.5374

>  <Item Name> (421)
Salirasib

>  <Catalog Number> (421)
S7684

>  <Synonyms> (421)
N/A

>  <Target> (421)
Rho

>  <Form> (421)
Free Base

>  <URL> (421)
http://www.selleckchem.com/products/salirasib.html

>  <CAS Number> (421)
162520-00-5

>  <ALogP> (421)
7.12

>  <HBA_Count> (421)
1

>  <HBD_Count> (421)
0

>  <Num_RotatableBonds> (421)
10

>  <Name> (421)
Salirasib.cdx

$$$$
Naloxone HCl dihydrate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (422)
423

>  <Formula> (422)
C19H26ClNO6

>  <MolWeight> (422)
399.86584

>  <Item Name> (422)
Naloxone HCl Dihydrate

>  <Catalog Number> (422)
S4501

>  <Synonyms> (422)
N/A

>  <Target> (422)
Opioid Receptor

>  <Form> (422)
Hydrochloride dihydrate

>  <URL> (422)
http://www.selleckchem.com/products/naloxone-hcl-dihydrate.html

>  <CAS Number> (422)
51481-60-8

>  <ALogP> (422)
1.421

>  <HBA_Count> (422)
2

>  <HBD_Count> (422)
1

>  <Num_RotatableBonds> (422)
2

>  <Name> (422)
Naloxone HCl dihydrate.cdx

$$$$
S4117.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (423)
424

>  <Formula> (423)
C5H15N3O8P2

>  <MolWeight> (423)
307.135422

>  <Item Name> (423)
Histamine Phosphate

>  <Catalog Number> (423)
S4117

>  <Synonyms> (423)
N/A

>  <Target> (423)
Histamine Receptor

>  <Form> (423)
Diphosphate

>  <URL> (423)
http://www.selleckchem.com/products/histamine-phosphate.html

>  <CAS Number> (423)
51-74-1

>  <ALogP> (423)
-1.651

>  <HBA_Count> (423)
1

>  <HBD_Count> (423)
2

>  <Num_RotatableBonds> (423)
2

>  <Name> (423)
S4117.cdx

$$$$
EPI-001.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (424)
425

>  <Formula> (424)
C21H27ClO5

>  <MolWeight> (424)
394.88908

>  <Item Name> (424)
EPI-001

>  <Catalog Number> (424)
S7955

>  <Synonyms> (424)
N/A

>  <Target> (424)
Androgen Receptor

>  <Form> (424)
Free Base

>  <URL> (424)
http://www.selleckchem.com/products/epi-001.html

>  <CAS Number> (424)
227947-06-0

>  <ALogP> (424)
3.334

>  <HBA_Count> (424)
2

>  <HBD_Count> (424)
3

>  <Num_RotatableBonds> (424)
10

>  <Name> (424)
EPI-001.cdx

$$$$
NVP-TNKS656.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (425)
426

>  <Formula> (425)
C27H34N4O5

>  <MolWeight> (425)
494.58266

>  <Item Name> (425)
NVP-TNKS656

>  <Catalog Number> (425)
S7238

>  <Synonyms> (425)
N/A

>  <Target> (425)
PARP

>  <Form> (425)
Free Base

>  <URL> (425)
http://www.selleckchem.com/products/nvp-tnks656.html

>  <CAS Number> (425)
1419949-20-4

>  <ALogP> (425)
1.014

>  <HBA_Count> (425)
6

>  <HBD_Count> (425)
1

>  <Num_RotatableBonds> (425)
9

>  <Name> (425)
NVP-TNKS656.cdx

$$$$
D-Luciferin.cdx
csChFnd80/09011709582D

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Others

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Free Base

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2591-17-5

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D-Luciferin.cdx

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Ozanimod.cdx
csChFnd80/09011709582D

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428

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404.46166

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Ozanimod (RPC1063)

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N/A

>  <Target> (427)
S1P Receptor

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Free Base

>  <URL> (427)
http://www.selleckchem.com/products/ozanimod-rpc1063.html

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1306760-87-1

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Ozanimod.cdx

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/09011709582D

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C32H37NO8

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Tamoxifen

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S1238

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10540-29-1

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Estrogen/progestogen Receptor

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Free Base

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Nolvadex (Tamoxifen Citrate).cdx

$$$$
SCH58261.cdx
csChFnd80/09011709582D

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Adenosine Receptor

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160098-96-4

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SCH58261.cdx

$$$$
Pimavanserin (ACP-103).cdx
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431

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S8183

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ACP-103

>  <Target> (430)
5-HT Receptor

>  <Form> (430)
Tartrate

>  <URL> (430)
http://www.selleckchem.com/products/pimavanserin.html

>  <CAS Number> (430)
706782-28-7

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0.735

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6

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4

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Pimavanserin (ACP-103).cdx

$$$$
ICI-118551(ICI-118,551).cdx
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432

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C17H28ClNO2

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ICI-118551(ICI-118,551) hydrochloride

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S8114

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ICI-118,551

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Adrenergic Receptor

>  <Form> (431)
Hydrochloride

>  <URL> (431)
http://www.selleckchem.com/products/ici-118551-ici-118-551.html

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1217094-53-5

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ICI-118551(ICI-118,551).cdx

$$$$
AS1842856.cdx
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433

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>  <Item Name> (432)
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S8222

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N/A

>  <Target> (432)
Others

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Free Base

>  <URL> (432)
http://www.selleckchem.com/products/as1842856.html

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836620-48-5

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2

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2

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>  <Name> (432)
AS1842856.cdx

$$$$
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  3  9  1  0  0  0  0
  9 10  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
 14 10  1  0  0  0  0
 12 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
 14 19  2  0  0  0  0
 13 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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (433)
434

>  <Formula> (433)
C23H25ClN2O4S

>  <MolWeight> (433)
460.9736

>  <Item Name> (433)
Ponesimod (ACT-128800)

>  <Catalog Number> (433)
S8241

>  <Synonyms> (433)
ACT-128800

>  <Target> (433)
S1P Receptor

>  <Form> (433)
Free Base

>  <URL> (433)
http://www.selleckchem.com/products/ponesimod-act-128800.html

>  <CAS Number> (433)
854107-55-4

>  <ALogP> (433)
4.941

>  <HBA_Count> (433)
3

>  <HBD_Count> (433)
2

>  <Num_RotatableBonds> (433)
8

>  <Name> (433)
Ponesimod (ACT-128800).cdx

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/09011709582D

 27 30  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  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  2  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
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9584    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  6  0  0  0
 11 23  1  6  0  0  0
 10 24  1  6  0  0  0
  5 25  1  1  0  0  0
 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (434)
435

>  <Formula> (434)
C21H30O3

>  <MolWeight> (434)
330.4611

>  <Item Name> (434)
17-Hydroxyprogesterone

>  <Catalog Number> (434)
S4507

>  <Synonyms> (434)
N/A

>  <Target> (434)
Estrogen/progestogen Receptor

>  <Form> (434)
Free Base

>  <URL> (434)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

>  <CAS Number> (434)
68-96-2

>  <ALogP> (434)
3.124

>  <HBA_Count> (434)
2

>  <HBD_Count> (434)
0

>  <Num_RotatableBonds> (434)
1

>  <Name> (434)
17-Hydroxyprogesterone.cdx

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/09011709582D

 29 31  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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 11 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 11  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (435)
436

>  <Formula> (435)
C26H29NO2

>  <MolWeight> (435)
387.51396

>  <Item Name> (435)
4-Hydroxytamoxifen

>  <Catalog Number> (435)
S7827

>  <Synonyms> (435)
Afimoxifene

>  <Target> (435)
Estrogen/progestogen Receptor

>  <Form> (435)
Free Base

>  <URL> (435)
http://www.selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

>  <CAS Number> (435)
68392-35-8

>  <ALogP> (435)
6.077

>  <HBA_Count> (435)
1

>  <HBD_Count> (435)
1

>  <Num_RotatableBonds> (435)
8

>  <Name> (435)
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx

$$$$
Citric acid trilithium salt tetrahydrate.cdx
csChFnd80/09011709582D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   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
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3113   28.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   28.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4502   18.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   18.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (436)
437

>  <Formula> (436)
C6H13Li3O11

>  <MolWeight> (436)
281.98382

>  <Item Name> (436)
Citric acid trilithium salt tetrahydrate

>  <Catalog Number> (436)
S4519

>  <Synonyms> (436)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (436)
Others

>  <Form> (436)
Free Base

>  <URL> (436)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

>  <CAS Number> (436)
6080-58-6

>  <ALogP> (436)
-1.875

>  <HBA_Count> (436)
6

>  <HBD_Count> (436)
0

>  <Num_RotatableBonds> (436)
8

>  <Name> (436)
Citric acid trilithium salt tetrahydrate.cdx

$$$$
Bithionol.cdx
csChFnd80/09011709582D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (437)
438

>  <Formula> (437)
C12H6Cl4O2S

>  <MolWeight> (437)
356.05184

>  <Item Name> (437)
Bithionol

>  <Catalog Number> (437)
S4552

>  <Synonyms> (437)
Actamer

>  <Target> (437)
cAMP

>  <Form> (437)
Free Base

>  <URL> (437)
http://www.selleckchem.com/products/bithionol.html

>  <CAS Number> (437)
97-18-7

>  <ALogP> (437)
6.122

>  <HBA_Count> (437)
0

>  <HBD_Count> (437)
2

>  <Num_RotatableBonds> (437)
2

>  <Name> (437)
Bithionol.cdx

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/09011709582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0702    3.6253    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7702    4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    7.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (438)
439

>  <Formula> (438)
C20H32ClNO

>  <MolWeight> (438)
337.92718

>  <Item Name> (438)
Trihexyphenidyl hydrochloride

>  <Catalog Number> (438)
S4542

>  <Synonyms> (438)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (438)
AChR

>  <Form> (438)
hydrochloride

>  <URL> (438)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

>  <CAS Number> (438)
52-49-3

>  <ALogP> (438)
4.799

>  <HBA_Count> (438)
0

>  <HBD_Count> (438)
0

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5

>  <Name> (438)
Trihexyphenidyl (hydrochloride).cdx

$$$$
MI-136.cdx
csChFnd80/09011709582D

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440

>  <Formula> (439)
C23H21F3N6S

>  <MolWeight> (439)
470.5132496

>  <Item Name> (439)
MI-136

>  <Catalog Number> (439)
S7815

>  <Synonyms> (439)
N/A

>  <Target> (439)
Androgen Receptor

>  <Form> (439)
Free Base

>  <URL> (439)
http://www.selleckchem.com/products/mi-136.html

>  <CAS Number> (439)
1628316-74-4

>  <ALogP> (439)
4.886

>  <HBA_Count> (439)
2

>  <HBD_Count> (439)
2

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6

>  <Name> (439)
MI-136.cdx

$$$$
S4569 Fluphenazine (dihydrochloride).cdx
csChFnd80/09011709582D

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>  <Mol_ID> (440)
441

>  <Formula> (440)
C22H28Cl2F3N3OS

>  <MolWeight> (440)
510.4434296

>  <Item Name> (440)
Fluphenazine (dihydrochloride)

>  <Catalog Number> (440)
S4569

>  <Synonyms> (440)
Prolixin

>  <Target> (440)
Dopamine Receptor

>  <Form> (440)
dihydrochloride

>  <URL> (440)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

>  <CAS Number> (440)
146-56-5

>  <ALogP> (440)
5.199

>  <HBA_Count> (440)
0

>  <HBD_Count> (440)
1

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7

>  <Name> (440)
S4569 Fluphenazine (dihydrochloride).cdx

$$$$
S4556 Carzenide.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (441)
442

>  <Formula> (441)
C7H7NO4S

>  <MolWeight> (441)
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>  <Item Name> (441)
Carzenide

>  <Catalog Number> (441)
S4556

>  <Synonyms> (441)
4-Sulfamoylbenzoic acid

>  <Target> (441)
Others

>  <Form> (441)
Free Base

>  <URL> (441)
http://www.selleckchem.com/products/carzenide.html

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138-41-0

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>  <Name> (441)
S4556 Carzenide.cdx

$$$$
Halothane.cdx
csChFnd80/09011709582D

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443

>  <Formula> (442)
C2HBrClF3

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197.3815496

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Halothane

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S4570

>  <Synonyms> (442)
Narcotane

>  <Target> (442)
Others

>  <Form> (442)
Free Base

>  <URL> (442)
http://www.selleckchem.com/products/halothane.html

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151-67-7

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2.509

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0

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0

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>  <Name> (442)
Halothane.cdx

$$$$
ZM241385.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (443)
444

>  <Formula> (443)
C16H15N7O2

>  <MolWeight> (443)
337.336

>  <Item Name> (443)
ZM241385

>  <Catalog Number> (443)
S8105

>  <Synonyms> (443)
N/A
N/A

>  <Target> (443)
Adenosine Receptor

>  <Form> (443)
Free Base

>  <URL> (443)
http://www.selleckchem.com/products/zm241385.html

>  <CAS Number> (443)
139180-30-6

>  <ALogP> (443)
2.917

>  <HBA_Count> (443)
5

>  <HBD_Count> (443)
3

>  <Num_RotatableBonds> (443)
5

>  <Name> (443)
ZM241385.cdx

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (444)
445

>  <Formula> (444)
C20H27ClN2O4

>  <MolWeight> (444)
394.89238

>  <Item Name> (444)
Itopride hydrochloride

>  <Catalog Number> (444)
S4619

>  <Synonyms> (444)
Ganaton, HSR803

>  <Target> (444)
AChR

>  <Form> (444)
hydrochloride

>  <URL> (444)
http://www.selleckchem.com/products/itopride-hydrochloride.html

>  <CAS Number> (444)
122892-31-3

>  <ALogP> (444)
3.093

>  <HBA_Count> (444)
4

>  <HBD_Count> (444)
1

>  <Num_RotatableBonds> (444)
9

>  <Name> (444)
S4619 Itopride hydrochloride.cdx

$$$$
S4625 Alcaftadine.cdx
csChFnd80/09011709582D

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 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
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M  END
>  <Mol_ID> (445)
446

>  <Formula> (445)
C19H21N3O

>  <MolWeight> (445)
307.38954

>  <Item Name> (445)
Alcaftadine

>  <Catalog Number> (445)
S4625

>  <Synonyms> (445)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (445)
Histamine Receptor

>  <Form> (445)
Free Base

>  <URL> (445)
http://www.selleckchem.com/products/alcaftadine.html

>  <CAS Number> (445)
147084-10-4

>  <ALogP> (445)
2.831

>  <HBA_Count> (445)
2

>  <HBD_Count> (445)
0

>  <Num_RotatableBonds> (445)
1

>  <Name> (445)
S4625 Alcaftadine.cdx

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (446)
447

>  <Formula> (446)
C23H21ClO3

>  <MolWeight> (446)
380.86404

>  <Item Name> (446)
Chlorotrianisene

>  <Catalog Number> (446)
S4629

>  <Synonyms> (446)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (446)
Estrogen/progestogen Receptor

>  <Form> (446)
Free Base

>  <URL> (446)
http://www.selleckchem.com/products/chlorotrianisene.html

>  <CAS Number> (446)
569-57-3

>  <ALogP> (446)
5.614

>  <HBA_Count> (446)
3

>  <HBD_Count> (446)
0

>  <Num_RotatableBonds> (446)
6

>  <Name> (446)
S4629 Chlorotrianisene.cdx

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (447)
448

>  <Formula> (447)
C17H20ClNO6S

>  <MolWeight> (447)
401.8618

>  <Item Name> (447)
Fenoldopam (mesylate)

>  <Catalog Number> (447)
S4618

>  <Synonyms> (447)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (447)
Dopamine Receptor

>  <Form> (447)
mesylate

>  <URL> (447)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (447)
67227-57-0

>  <ALogP> (447)
2.639

>  <HBA_Count> (447)
0

>  <HBD_Count> (447)
4

>  <Num_RotatableBonds> (447)
1

>  <Name> (447)
S4618 Fenoldopam (mesylate).cdx

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (448)
449

>  <Formula> (448)
C18H28BrNO2

>  <MolWeight> (448)
370.32442

>  <Item Name> (448)
Dextromethorphan (hydrobromide hydrate)

>  <Catalog Number> (448)
S4617

>  <Synonyms> (448)
Dextromethorphan hydrobromide monohydrate

>  <Target> (448)
AChR

>  <Form> (448)
hydrobromide

>  <URL> (448)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

>  <CAS Number> (448)
6700-34-1

>  <ALogP> (448)
3.958

>  <HBA_Count> (448)
1

>  <HBD_Count> (448)
0

>  <Num_RotatableBonds> (448)
1

>  <Name> (448)
S4617 Dextromethorphan hydrobromide hydrate.cdx

$$$$
L755507.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (449)
450

>  <Formula> (449)
C30H40N4O6S

>  <MolWeight> (449)
584.7268

>  <Item Name> (449)
L755507

>  <Catalog Number> (449)
S7974

>  <Synonyms> (449)
N/A

>  <Target> (449)
Adrenergic Receptor

>  <Form> (449)
Free Base

>  <URL> (449)
http://www.selleckchem.com/products/l755507.html

>  <CAS Number> (449)
159182-43-1

>  <ALogP> (449)
4.413

>  <HBA_Count> (449)
4

>  <HBD_Count> (449)
6

>  <Num_RotatableBonds> (449)
17

>  <Name> (449)
L755507.cdx

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/09011709582D

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   14.3619    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (450)
451

>  <Formula> (450)
C25H27N3O2S

>  <MolWeight> (450)
433.56578

>  <Item Name> (450)
Brexpiprazole

>  <Catalog Number> (450)
S4639

>  <Synonyms> (450)
OPC-34712, OPC 34712, OPC34712

>  <Target> (450)
Dopamine Receptor

>  <Form> (450)
Free Base

>  <URL> (450)
http://www.selleckchem.com/products/brexpiprazole.html

>  <CAS Number> (450)
913611-97-9

>  <ALogP> (450)
4.508

>  <HBA_Count> (450)
2

>  <HBD_Count> (450)
1

>  <Num_RotatableBonds> (450)
7

>  <Name> (450)
S4639 Brexpiprazole.cdx

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/09011709582D

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A   23
?1.5H2O?
M  END
>  <Mol_ID> (451)
452

>  <Formula> (451)
C21H22ClNR

>  <MolWeight> (451)
323.85908

>  <Item Name> (451)
Cyproheptadine hydrochloride

>  <Catalog Number> (451)
S4635

>  <Synonyms> (451)
Periactin hydrochloride, Peritol

>  <Target> (451)
5-HT Receptor

>  <Form> (451)
Hydrochloride Sesquihydrate

>  <URL> (451)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

>  <CAS Number> (451)
41354-29-4

>  <ALogP> (451)
5.478

>  <HBA_Count> (451)
0

>  <HBD_Count> (451)
0

>  <Num_RotatableBonds> (451)
0

>  <Name> (451)
S4635 Cyproheptadine hydrochloride.cdx

$$$$
Kobe0065.cdx
csChFnd80/09011709582D

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453

>  <Formula> (452)
C15H11ClF3N5O4S

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>  <Item Name> (452)
Kobe0065

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S8303

>  <Synonyms> (452)
N/A

>  <Target> (452)
Rho

>  <Form> (452)
Free Base

>  <URL> (452)
http://www.selleckchem.com/products/kobe0065.html

>  <CAS Number> (452)
436133-68-5

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Kobe0065.cdx

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/09011709582D

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454

>  <Formula> (453)
C20H37NaO7S

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444.55835

>  <Item Name> (453)
Docusate Sodium

>  <Catalog Number> (453)
S4588

>  <Synonyms> (453)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (453)
Opioid Receptor

>  <Form> (453)
sodium salt

>  <URL> (453)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (453)
577-11-7

>  <ALogP> (453)
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0

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>  <Name> (453)
S4588 Docusate (Sodium).cdx

$$$$
S4650 Atipamezole.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (454)
455

>  <Formula> (454)
C14H16N2

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212.29024

>  <Item Name> (454)
Atipamezole

>  <Catalog Number> (454)
S4650

>  <Synonyms> (454)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (454)
Adrenergic Receptor

>  <Form> (454)
Free Base

>  <URL> (454)
http://www.selleckchem.com/products/atipamezole.html

>  <CAS Number> (454)
104054-27-5

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3.012

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1

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1

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2

>  <Name> (454)
S4650 Atipamezole.cdx

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (455)
456

>  <Formula> (455)
C14H17ClN2

>  <MolWeight> (455)
248.75118

>  <Item Name> (455)
Atipamezole hydrochloride

>  <Catalog Number> (455)
S4649

>  <Synonyms> (455)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (455)
Adrenergic Receptor

>  <Form> (455)
hydrochloride

>  <URL> (455)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

>  <CAS Number> (455)
104075-48-1

>  <ALogP> (455)
3.531

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>  <Name> (455)
S4649 Atipamezole hydrochloride.cdx

$$$$
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csChFnd80/09011709582D

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>  <Formula> (456)
C15H15NO2S

>  <MolWeight> (456)
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>  <Item Name> (456)
Armodafinil

>  <Catalog Number> (456)
S4645

>  <Synonyms> (456)
CEP-10953, CRL 40982, Armodafinil

>  <Target> (456)
GABA Receptor

>  <Form> (456)
Free Base

>  <URL> (456)
http://www.selleckchem.com/products/armodafinil.html

>  <CAS Number> (456)
112111-43-0

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1.733

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1

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>  <Name> (456)
S4645 Armodafinil.cdx

$$$$
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csChFnd80/09011709582D

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    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1190    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    8.1241    0.0000 I   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (457)
458

>  <Formula> (457)
C11H13IN4O4

>  <MolWeight> (457)
392.14979

>  <Item Name> (457)
5-Iodotubercidin

>  <Catalog Number> (457)
S8314

>  <Synonyms> (457)
NSC 113939, 5-ITu

>  <Target> (457)
Adenosine Receptor

>  <Form> (457)
Free Base

>  <URL> (457)
http://www.selleckchem.com/products/5-iodotubercidin.html

>  <CAS Number> (457)
24386-93-4

>  <ALogP> (457)
-0.525

>  <HBA_Count> (457)
3

>  <HBD_Count> (457)
4

>  <Num_RotatableBonds> (457)
2

>  <Name> (457)
5-Iodotubercidin.cdx

$$$$
S4679 Terazosin.cdx
csChFnd80/09011709582D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  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
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (458)
459

>  <Formula> (458)
C19H26ClN5O4

>  <MolWeight> (458)
423.89384

>  <Item Name> (458)
Terazosin HCl 

>  <Catalog Number> (458)
S4679

>  <Synonyms> (458)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (458)
Adrenergic Receptor

>  <Form> (458)
hydrochloride

>  <URL> (458)
http://www.selleckchem.com/products/terazosin.html

>  <CAS Number> (458)
63074-08-8

>  <ALogP> (458)
1.762

>  <HBA_Count> (458)
6

>  <HBD_Count> (458)
1

>  <Num_RotatableBonds> (458)
4

>  <Name> (458)
S4679 Terazosin.cdx

$$$$
S4675 Tiagabine.cdx
csChFnd80/09011709582D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.0842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5532    2.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4882    0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0013    1.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931    4.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  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
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (459)
460

>  <Formula> (459)
C20H25NO2S2

>  <MolWeight> (459)
375.548

>  <Item Name> (459)
Tiagabine

>  <Catalog Number> (459)
S4675

>  <Synonyms> (459)
Gabitril, NO050328, NO328, TGB

>  <Target> (459)
GABA Receptor

>  <Form> (459)
Free Base

>  <URL> (459)
http://www.selleckchem.com/products/tiagabine.html

>  <CAS Number> (459)
115103-54-3

>  <ALogP> (459)
2.252

>  <HBA_Count> (459)
1

>  <HBD_Count> (459)
0

>  <Num_RotatableBonds> (459)
6

>  <Name> (459)
S4675 Tiagabine.cdx

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/09011709582D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430    0.5369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (460)
461

>  <Formula> (460)
C9H10Cl3N3O

>  <MolWeight> (460)
282.5542

>  <Item Name> (460)
Guanfacine Hydrochloride

>  <Catalog Number> (460)
S4693

>  <Synonyms> (460)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (460)
5-HT Receptor

>  <Form> (460)
hydrochloride

>  <URL> (460)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

>  <CAS Number> (460)
29110-48-3

>  <ALogP> (460)
2.412

>  <HBA_Count> (460)
1

>  <HBD_Count> (460)
2

>  <Num_RotatableBonds> (460)
3

>  <Name> (460)
S4693 Guanfacine Hydrochloride.cdx

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/09011709582D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    2.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2752    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4967    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    4.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  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
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (461)
462

>  <Formula> (461)
C20H26ClNO2S2

>  <MolWeight> (461)
412.00894

>  <Item Name> (461)
Tiagabine hydrochloride

>  <Catalog Number> (461)
S4661

>  <Synonyms> (461)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (461)
GABA Receptor

>  <Form> (461)
hydrochloride

>  <URL> (461)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

>  <CAS Number> (461)
145821-59-6

>  <ALogP> (461)
2.634

>  <HBA_Count> (461)
1

>  <HBD_Count> (461)
0

>  <Num_RotatableBonds> (461)
6

>  <Name> (461)
S4661 Tiagabine (hydrochloride).cdx

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/09011709582D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
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 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (462)
463

>  <Formula> (462)
C19H28BrNO3

>  <MolWeight> (462)
398.33452

>  <Item Name> (462)
Glycopyrrolate

>  <Catalog Number> (462)
S4660

>  <Synonyms> (462)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (462)
AChR

>  <Form> (462)
bromide

>  <URL> (462)
http://www.selleckchem.com/products/glycopyrrolate.html

>  <CAS Number> (462)
596-51-0

>  <ALogP> (462)
-0.961

>  <HBA_Count> (462)
2

>  <HBD_Count> (462)
0

>  <Num_RotatableBonds> (462)
5

>  <Name> (462)
S4660 Glycopyrrolate.cdx

$$$$
S4655 Sulpiride.cdx
csChFnd80/09011709582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2985    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
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
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  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
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 13 17  1  0  0  0  0
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 20 22  1  0  0  0  0
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M  END
>  <Mol_ID> (463)
464

>  <Formula> (463)
C15H23N3O4S

>  <MolWeight> (463)
341.42582

>  <Item Name> (463)
Sulpiride

>  <Catalog Number> (463)
S4655

>  <Synonyms> (463)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (463)
Dopamine Receptor

>  <Form> (463)
Free Base

>  <URL> (463)
http://www.selleckchem.com/products/sulpiride.html

>  <CAS Number> (463)
15676-16-1

>  <ALogP> (463)
0.704

>  <HBA_Count> (463)
4

>  <HBD_Count> (463)
2

>  <Num_RotatableBonds> (463)
6

>  <Name> (463)
S4655 Sulpiride.cdx

$$$$
S4646 Ciclesonide.cdx
csChFnd80/09011709582D

 43 48  0  0  0  0  0  0  0  0999 V2000
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 23 29  2  0  0  0  0
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M  END
>  <Mol_ID> (464)
465

>  <Formula> (464)
C32H44O7

>  <MolWeight> (464)
540.68756

>  <Item Name> (464)
Ciclesonide

>  <Catalog Number> (464)
S4646

>  <Synonyms> (464)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (464)
Others

>  <Form> (464)
Free Base

>  <URL> (464)
http://www.selleckchem.com/products/ciclesonide.html

>  <CAS Number> (464)
126544-47-6

>  <ALogP> (464)
4.696

>  <HBA_Count> (464)
6

>  <HBD_Count> (464)
1

>  <Num_RotatableBonds> (464)
6

>  <Name> (464)
S4646 Ciclesonide.cdx

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/09011709582D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6325    4.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  0  0  0  0
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 12  3  1  0  0  0  0
  6  3  1  0  0  0  0
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 11  8  1  0  0  0  0
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M  END
>  <Mol_ID> (465)
466

>  <Formula> (465)
C20H21ClFNO3S

>  <MolWeight> (465)
409.9020432

>  <Item Name> (465)
Prasugrel Hydrochloride

>  <Catalog Number> (465)
S4637

>  <Synonyms> (465)
Prasugrel HCl, LY 640315

>  <Target> (465)
P2 Receptor

>  <Form> (465)
hydrochloride

>  <URL> (465)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

>  <CAS Number> (465)
389574-19-0

>  <ALogP> (465)
4.183

>  <HBA_Count> (465)
3

>  <HBD_Count> (465)
0

>  <Num_RotatableBonds> (465)
6

>  <Name> (465)
S4637 Prasugrel Hydrochloride.cdx

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/09011709582D

 28 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (466)
467

>  <Formula> (466)
C20H23ClN2O5

>  <MolWeight> (466)
406.86002

>  <Item Name> (466)
arbinoxaMine Maleate

>  <Catalog Number> (466)
S4696

>  <Synonyms> (466)
N/A

>  <Target> (466)
Histamine Receptor

>  <Form> (466)
maleate

>  <URL> (466)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

>  <CAS Number> (466)
3505-38-2

>  <ALogP> (466)
0.224

>  <HBA_Count> (466)
4

>  <HBD_Count> (466)
0

>  <Num_RotatableBonds> (466)
8

>  <Name> (466)
S4696 ArbinoxaMine Maleate.cdx

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (467)
468

>  <Formula> (467)
C19H27NO3

>  <MolWeight> (467)
317.42258

>  <Item Name> (467)
Tetrabenazine (Nitoman, Xenazine)

>  <Catalog Number> (467)
S1789

>  <Synonyms> (467)
N/A

>  <Target> (467)
5-alpha Reductase

>  <Form> (467)
Free Base

>  <URL> (467)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

>  <CAS Number> (467)
58-46-8

>  <ALogP> (467)
3.365

>  <HBA_Count> (467)
3

>  <HBD_Count> (467)
0

>  <Num_RotatableBonds> (467)
4

>  <Name> (467)
XENAZINE (tetrabenazine).cdx

$$$$
Rivastigmine.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (468)
469

>  <Formula> (468)
C14H22N2O2

>  <MolWeight> (468)
250.33668

>  <Item Name> (468)
Rivastigmine

>  <Catalog Number> (468)
S4687

>  <Synonyms> (468)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (468)
AChR

>  <Form> (468)
Free Base

>  <URL> (468)
http://www.selleckchem.com/products/rivastigmine.html

>  <CAS Number> (468)
123441-03-2

>  <ALogP> (468)
2.599

>  <HBA_Count> (468)
2

>  <HBD_Count> (468)
0

>  <Num_RotatableBonds> (468)
5

>  <Name> (468)
Rivastigmine.cdx

$$$$
ACCURBRON (theophylline).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (469)
470

>  <Formula> (469)
C7H8N4O2

>  <MolWeight> (469)
180.16402

>  <Item Name> (469)
Theophylline

>  <Catalog Number> (469)
S1621

>  <Target> (469)
TGF-beta/Smad

>  <Form> (469)
Free Base

>  <URL> (469)
http://selleckchem.com/products/Theophylline(Theo-Dur).html

>  <CAS Number> (469)
58-55-9

>  <ALogP> (469)
-0.306

>  <HBA_Count> (469)
3

>  <HBD_Count> (469)
1

>  <Num_RotatableBonds> (469)
0

>  <Name> (469)
ACCURBRON (theophylline).cdx

$$$$
S4673 Etonogestrel.cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (470)
471

>  <Formula> (470)
C22H28O2

>  <MolWeight> (470)
324.45652

>  <Item Name> (470)
Etonogestrel

>  <Catalog Number> (470)
S4673

>  <Target> (470)
Estrogen/progestogen Receptor

>  <Form> (470)
Free Base

>  <URL> (470)
http://www.selleckchem.com/products/etonogestrel.html

>  <CAS Number> (470)
54048-10-1

>  <ALogP> (470)
4.827

>  <HBA_Count> (470)
1

>  <HBD_Count> (470)
0

>  <Num_RotatableBonds> (470)
1

>  <Name> (470)
S4673 Etonogestrel.cdx

$$$$
>  <Mol_ID> (471)
472

>  <Item Name> (471)
Octreotide Acetate

>  <Catalog Number> (471)
P1017

>  <Form> (471)
Acetate

>  <CAS Number> (471)
79517-01-4

$$$$
>  <Mol_ID> (472)
473

>  <Item Name> (472)
Atosiban Acetate

>  <Catalog Number> (472)
P1025

>  <Form> (472)
Acetate

>  <CAS Number> (472)
90779-69-4

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/09011709582D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (473)
474

>  <Formula> (473)
C25H28N6O

>  <MolWeight> (473)
428.52942

>  <Item Name> (473)
Irbesartan (Avapro)

>  <Catalog Number> (473)
S1507

>  <Synonyms> (473)
BMS-186295, SR-47436

>  <Target> (473)
RAAS

>  <Form> (473)
Free Base

>  <URL> (473)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

>  <CAS Number> (473)
138402-11-6

>  <ALogP> (473)
4.932

>  <Num_RotatableBonds> (473)
7

>  <Name> (473)
IRBESARTAN (irbesartan).cdx

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (474)
475

>  <Formula> (474)
C10H13NO4

>  <MolWeight> (474)
211.21452

>  <Item Name> (474)
Methyldopa (Aldomet)

>  <Catalog Number> (474)
S1642

>  <Synonyms> (474)
Aldoril

>  <Target> (474)
Others

>  <Form> (474)
Free Base

>  <URL> (474)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

>  <CAS Number> (474)
555-30-6

>  <ALogP> (474)
-1.778

>  <Num_RotatableBonds> (474)
3

>  <Name> (474)
ALDOMET (methyldopa).cdx

$$$$
3.cdx
csChFnd80/09011709582D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (475)
476

>  <Formula> (475)
C26H24F4N6O

>  <MolWeight> (475)
512.5019728

>  <Item Name> (475)
Taladegib (LY2940680)

>  <Catalog Number> (475)
S2157

>  <Synonyms> (475)
N/A

>  <Target> (475)
Hedgehog, Smoothened

>  <Form> (475)
Free Base

>  <URL> (475)
http://www.selleckchem.com/products/ly2940680.html

>  <CAS Number> (475)
1258861-20-9

>  <ALogP> (475)
4.892

>  <Num_RotatableBonds> (475)
5

>  <Name> (475)
3.cdx

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/09011709582D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    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> (476)
477

>  <Formula> (476)
C25H29Cl3N2

>  <MolWeight> (476)
463.87016

>  <Item Name> (476)
Meclizine dihydrochloride

>  <Catalog Number> (476)
S1986

>  <Synonyms> (476)
N/A

>  <Target> (476)
Others

>  <Form> (476)
Dihydrochloride

>  <URL> (476)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

>  <CAS Number> (476)
1104-22-9

>  <ALogP> (476)
6.971

>  <Num_RotatableBonds> (476)
5

>  <Name> (476)
Meclizine dihydrochloride.cdx

$$$$
Trazodone hydrochloride.cdx
csChFnd80/09011709582D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (477)
478

>  <Formula> (477)
C19H23Cl2N5O

>  <MolWeight> (477)
408.32482

>  <Item Name> (477)
Trazodone hydrochloride (Desyrel)

>  <Catalog Number> (477)
S2582

>  <Synonyms> (477)
N/A

>  <Target> (477)
5-HT Receptor

>  <Form> (477)
Hydrochloride

>  <URL> (477)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

>  <CAS Number> (477)
25332-39-2

>  <ALogP> (477)
2.8

>  <Num_RotatableBonds> (477)
5

>  <Name> (477)
Trazodone hydrochloride.cdx

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (478)
479

>  <Formula> (478)
C25H26Cl3N7O

>  <MolWeight> (478)
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>  <Item Name> (478)
CP-945598 HCl

>  <Catalog Number> (478)
S8012

>  <Synonyms> (478)
N/A

>  <Target> (478)
Cannabinoid Receptor

>  <Form> (478)
Hydrochloride

>  <URL> (478)
http://www.selleckchem.com/products/cp-945598-hcl.html

>  <CAS Number> (478)
686347-12-6

>  <ALogP> (478)
4.732

>  <Num_RotatableBonds> (478)
6

>  <Name> (478)
CP 945598 hydrochloride.cdx

$$$$
14028-44-5.cdx
csChFnd80/09011709582D

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>  <Mol_ID> (479)
480

>  <Formula> (479)
C17H16ClN3O

>  <MolWeight> (479)
313.78144

>  <Item Name> (479)
Amoxapine

>  <Catalog Number> (479)
S4218

>  <Synonyms> (479)
N/A

>  <Target> (479)
GlyT

>  <Form> (479)
Free Base

>  <URL> (479)
http://www.selleckchem.com/products/amoxapine.html

>  <CAS Number> (479)
14028-44-5

>  <ALogP> (479)
2.897

>  <Num_RotatableBonds> (479)
1

>  <Name> (479)
14028-44-5.cdx

$$$$
INVEGA (paliperidone).cdx
csChFnd80/09011709582D

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M  END
>  <Mol_ID> (480)
481

>  <Formula> (480)
C23H27FN4O3

>  <MolWeight> (480)
426.4838832

>  <Item Name> (480)
Paliperidone

>  <Catalog Number> (480)
S1724

>  <Synonyms> (480)
N/A

>  <Target> (480)
Dopamine Receptor

>  <Form> (480)
Free Base

>  <URL> (480)
http://www.selleckchem.com/products/Paliperidone(Invega).html

>  <CAS Number> (480)
144598-75-4

>  <ALogP> (480)
2.53

>  <Num_RotatableBonds> (480)
4

>  <Name> (480)
INVEGA (paliperidone).cdx

$$$$
SB 271046 hydrochloride.cdx
csChFnd80/09011709582D

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    8.6055    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8055    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5055    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9055    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6055    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9055    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5055    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4055    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7055    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2916    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    0.9366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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  4 10  1  0  0  0  0
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 27 28  1  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (481)
482

>  <Formula> (481)
C20H23Cl2N3O3S2

>  <MolWeight> (481)
488.45092

>  <Item Name> (481)
SB 271046 hydrochloride

>  <Catalog Number> (481)
S2856

>  <Synonyms> (481)
N/A

>  <Target> (481)
5-HT Receptor

>  <Form> (481)
hydrochloride

>  <URL> (481)
http://www.selleckchem.com/products/sb-271046.html

>  <CAS Number> (481)
209481-24-3

>  <ALogP> (481)
4.403

>  <HBA_Count> (481)
3

>  <HBD_Count> (481)
2

>  <Num_RotatableBonds> (481)
5

>  <Name> (481)
SB 271046 hydrochloride.cdx

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/09011709582D

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    3.6373    1.0816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    3.8816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1899    7.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7734    7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7756    8.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9849    9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1921    8.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9784    5.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2753    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  2  1  0  0  0  0
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 38 40  2  0  0  0  0
 34 41  2  0  0  0  0
M  END
>  <Mol_ID> (482)
483

>  <Formula> (482)
C28H32ClN3O8S

>  <MolWeight> (482)
606.08698

>  <Item Name> (482)
Prochlorperazine dimaleate salt

>  <Catalog Number> (482)
S4631

>  <Synonyms> (482)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (482)
Dopamine Receptor

>  <Form> (482)
dimaleate

>  <URL> (482)
http://www.selleckchem.com/products/prochlorperazine.html

>  <CAS Number> (482)
84-02-6

>  <ALogP> (482)
-1.295

>  <HBA_Count> (482)
4

>  <HBD_Count> (482)
0

>  <Num_RotatableBonds> (482)
8

$$$$
