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csChFnd80/12301615382D

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untitled.cdx

$$$$
Fulvestrant.cdx
csChFnd80/12301615382D

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123

>  <Formula> (2)
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>  <Item Name> (2)
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N/A

>  <Target> (2)
Estrogen/progestogen Receptor

>  <Form> (2)
Free Base

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

>  <CAS Number> (2)
129453-61-8

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2

>  <Num_RotatableBonds> (2)
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>  <Name> (2)
Fulvestrant.cdx

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/12301615382D

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>  <Mol_ID> (3)
146

>  <Formula> (3)
C28H28ClNO4S

>  <MolWeight> (3)
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>  <Item Name> (3)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (3)
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>  <Synonyms> (3)
Raloxifene Hydrochloride, keoxifene

>  <Target> (3)
Estrogen/progestogen Receptor

>  <Form> (3)
Hydrochloride

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

>  <CAS Number> (3)
82640-04-8

>  <ALogP> (3)
6.843

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>  <Num_RotatableBonds> (3)
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>  <Name> (3)
Evista (Raloxifene Hydrochloride).cdx

$$$$
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  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (4)
158

>  <Formula> (4)
C20H25NO2

>  <MolWeight> (4)
311.418

>  <Item Name> (4)
Dienogest

>  <Catalog Number> (4)
S1251

>  <Synonyms> (4)
Natazia

>  <Target> (4)
Estrogen/progestogen Receptor

>  <Form> (4)
Free Base

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

>  <CAS Number> (4)
65928-58-7

>  <ALogP> (4)
3.046

>  <HBA_Count> (4)
1

>  <HBD_Count> (4)
0

>  <Num_RotatableBonds> (4)
1

>  <Name> (4)
Dienogest.cdx

$$$$
prasugrel.cdx
csChFnd80/12301615382D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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  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
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  2  3  1  0  0  0  0
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 11 12  1  0  0  0  0
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  2 18  1  0  0  0  0
  1 26  2  0  0  0  0
M  END
>  <Mol_ID> (5)
161

>  <Formula> (5)
C20H20FNO3S

>  <MolWeight> (5)
373.4411032

>  <Item Name> (5)
Prasugrel (Effient)

>  <Catalog Number> (5)
S1258

>  <Synonyms> (5)
Effient, Efient, Prasita

>  <Target> (5)
P2 Receptor

>  <Form> (5)
Free Base

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

>  <CAS Number> (5)
150322-43-3

>  <ALogP> (5)
3.801

>  <HBA_Count> (5)
3

>  <HBD_Count> (5)
0

>  <Num_RotatableBonds> (5)
6

>  <Name> (5)
prasugrel.cdx

$$$$
Ramelteon.cdx
csChFnd80/12301615382D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 12  3  1  0  0  0  0
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M  END
>  <Mol_ID> (6)
162

>  <Formula> (6)
C16H21NO2

>  <MolWeight> (6)
259.34344

>  <Item Name> (6)
Ramelteon (TAK-375)

>  <Catalog Number> (6)
S1259

>  <Synonyms> (6)
Rozerem, TAK-375

>  <Target> (6)
Others

>  <Form> (6)
Free Base

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

>  <CAS Number> (6)
196597-26-9

>  <ALogP> (6)
2.826

>  <HBA_Count> (6)
2

>  <HBD_Count> (6)
1

>  <Num_RotatableBonds> (6)
4

>  <Name> (6)
Ramelteon.cdx

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/12301615382D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (7)
164

>  <Formula> (7)
C22H23ClF3N

>  <MolWeight> (7)
393.8729296

>  <Item Name> (7)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Catalog Number> (7)
S1260

>  <Synonyms> (7)
Mimpara, Sensipar

>  <Target> (7)
CaSR

>  <Form> (7)
Hydrochloride

>  <URL> (7)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

>  <CAS Number> (7)
364782-34-3

>  <ALogP> (7)
6.338

>  <HBA_Count> (7)
0

>  <HBD_Count> (7)
1

>  <Num_RotatableBonds> (7)
7

>  <Name> (7)
Cinacalcet Hydrochloride.cdx

$$$$
Amisulpride.cdx
csChFnd80/12301615382D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (8)
172

>  <Formula> (8)
C17H27N3O4S

>  <MolWeight> (8)
369.47898

>  <Item Name> (8)
Amisulpride

>  <Catalog Number> (8)
S1280

>  <Synonyms> (8)
Solian

>  <Target> (8)
Dopamine Receptor

>  <Form> (8)
Free Base

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

>  <CAS Number> (8)
71675-85-9

>  <ALogP> (8)
1.127

>  <HBA_Count> (8)
4

>  <HBD_Count> (8)
2

>  <Num_RotatableBonds> (8)
7

>  <Name> (8)
Amisulpride.cdx

$$$$
Aniracetam.cdx
csChFnd80/12301615382D

 16 17  0  0  0  0  0  0  0  0999 V2000
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 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (9)
173

>  <Formula> (9)
C12H13NO3

>  <MolWeight> (9)
219.23652

>  <Item Name> (9)
Aniracetam

>  <Catalog Number> (9)
S1281

>  <Synonyms> (9)
Draganon, Sarpul, Ampamet

>  <Target> (9)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (9)
Free Base

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

>  <CAS Number> (9)
72432-10-1

>  <ALogP> (9)
1.267

>  <HBA_Count> (9)
3

>  <HBD_Count> (9)
0

>  <Num_RotatableBonds> (9)
2

>  <Name> (9)
Aniracetam.cdx

$$$$
Asenapine maleate.cdx
csChFnd80/12301615382D

 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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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (10)
174

>  <Formula> (10)
C21H20ClNO5

>  <MolWeight> (10)
401.8402

>  <Item Name> (10)
Asenapine maleate

>  <Catalog Number> (10)
S1283

>  <Synonyms> (10)
Saphris

>  <Target> (10)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (10)
Maleate

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

>  <CAS Number> (10)
65576-45-6, 135883-08-8 (Maleic acid)

>  <ALogP> (10)
0.883

>  <HBA_Count> (10)
3

>  <HBD_Count> (10)
0

>  <Num_RotatableBonds> (10)
2

>  <Name> (10)
Asenapine maleate.cdx

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/12301615382D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8851    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (11)
180

>  <Formula> (11)
C21H27Cl3N2O3

>  <MolWeight> (11)
461.80968

>  <Item Name> (11)
Cetirizine Dihydrochloride

>  <Catalog Number> (11)
S1291

>  <Synonyms> (11)
Zyrtec, Reactine

>  <Target> (11)
Histamine Receptor

>  <Form> (11)
Hydrochloride

>  <URL> (11)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (11)
83881-52-1

>  <ALogP> (11)
1.217

>  <HBA_Count> (11)
2

>  <HBD_Count> (11)
0

>  <Num_RotatableBonds> (11)
8

>  <Name> (11)
CETIRIZINE DI HCL.cdx

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/12301615382D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (12)
185

>  <Formula> (12)
C21H24ClNO

>  <MolWeight> (12)
341.87436

>  <Item Name> (12)
Dapoxetine hydrochloride (Priligy)

>  <Catalog Number> (12)
S1869

>  <Synonyms> (12)
Priligy, LY-210448 hydrochloride

>  <Target> (12)
5-HT Receptor

>  <Form> (12)
Hydrochloride

>  <URL> (12)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

>  <CAS Number> (12)
129938-20-1

>  <ALogP> (12)
4.917

>  <HBA_Count> (12)
1

>  <HBD_Count> (12)
0

>  <Num_RotatableBonds> (12)
6

>  <Name> (12)
Dapoxetine hydrochloride.cdx

$$$$
Nizatidine.cdx
csChFnd80/12301615382D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (13)
190

>  <Formula> (13)
C12H21N5O2S2

>  <MolWeight> (13)
331.45744

>  <Item Name> (13)
Nizatidine

>  <Catalog Number> (13)
S1890

>  <Synonyms> (13)
Axid

>  <Target> (13)
Others

>  <Form> (13)
Free Base

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

>  <CAS Number> (13)
76963-41-2

>  <ALogP> (13)
0.643

>  <HBA_Count> (13)
1

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2

>  <Num_RotatableBonds> (13)
10

>  <Name> (13)
Nizatidine.cdx

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/12301615382D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (14)
197

>  <Formula> (14)
C17H21ClN2O2

>  <MolWeight> (14)
320.81384

>  <Item Name> (14)
Tropisetron HCl

>  <Catalog Number> (14)
S1898

>  <Synonyms> (14)
Navoban

>  <Target> (14)
Others

>  <Form> (14)
Hydrochloride

>  <URL> (14)
http://www.selleckchem.com/products/Tropisetron-hydrochloride.html

>  <CAS Number> (14)
105826-92-4

>  <ALogP> (14)
2.366

>  <HBA_Count> (14)
3

>  <HBD_Count> (14)
0

>  <Num_RotatableBonds> (14)
3

>  <Name> (14)
Tropisetron hydrochloride.cdx

$$$$
Medetomidine hcl.cdx
csChFnd80/12301615382D

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    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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  7  3  2  0  0  0  0
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 11  4  1  0  0  0  0
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 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (15)
212

>  <Formula> (15)
C13H17ClN2

>  <MolWeight> (15)
236.74048

>  <Item Name> (15)
Medetomidine HCl

>  <Catalog Number> (15)
S3060

>  <Synonyms> (15)
N/A

>  <Target> (15)
Adrenergic Receptor

>  <Form> (15)
HCl

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

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

>  <ALogP> (15)
3.515

>  <HBA_Count> (15)
1

>  <HBD_Count> (15)
1

>  <Num_RotatableBonds> (15)
2

>  <Name> (15)
Medetomidine hcl.cdx

$$$$
Prucalopride.cdx
csChFnd80/12301615382D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 11  3  2  0  0  0  0
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 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
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 21  9  1  0  0  0  0
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 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (16)
213

>  <Formula> (16)
C18H26ClN3O3

>  <MolWeight> (16)
367.87034

>  <Item Name> (16)
Prucalopride

>  <Catalog Number> (16)
S2875

>  <Synonyms> (16)
N/A

>  <Target> (16)
5-HT Receptor

>  <Form> (16)
Free Base

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

>  <CAS Number> (16)
179474-81-8

>  <ALogP> (16)
1.056

>  <HBA_Count> (16)
3

>  <HBD_Count> (16)
2

>  <Num_RotatableBonds> (16)
6

>  <Name> (16)
Prucalopride.cdx

$$$$
Megestrol Acetate.cdx
csChFnd80/12301615382D

 31 34  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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M  END
>  <Mol_ID> (17)
220

>  <Formula> (17)
C24H32O4

>  <MolWeight> (17)
384.50848

>  <Item Name> (17)
Megestrol Acetate

>  <Catalog Number> (17)
S1304

>  <Synonyms> (17)
Megace, Megace ES

>  <Target> (17)
Androgen Receptor

>  <Form> (17)
Acetate

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

>  <CAS Number> (17)
595-33-5

>  <ALogP> (17)
3.505

>  <HBA_Count> (17)
4

>  <HBD_Count> (17)
0

>  <Num_RotatableBonds> (17)
3

>  <Name> (17)
Megestrol Acetate.cdx

$$$$
Doxazosin mesylate.cdx
csChFnd80/12301615382D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (18)
227

>  <Formula> (18)
C24H29N5O8S

>  <MolWeight> (18)
547.58076

>  <Item Name> (18)
Doxazosin mesylate

>  <Catalog Number> (18)
S1324

>  <Synonyms> (18)
Cardura, Carduran

>  <Target> (18)
Adrenergic Receptor

>  <Form> (18)
Mesylate

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

>  <CAS Number> (18)
77883-43-3

>  <ALogP> (18)
2.071

>  <HBA_Count> (18)
7

>  <HBD_Count> (18)
1

>  <Num_RotatableBonds> (18)
4

>  <Name> (18)
Doxazosin mesylate.cdx

$$$$
Etomidate.cdx
csChFnd80/12301615382D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
229

>  <Formula> (19)
C14H16N2O2

>  <MolWeight> (19)
244.28904

>  <Item Name> (19)
Etomidate

>  <Catalog Number> (19)
S1329

>  <Synonyms> (19)
Amidate

>  <Target> (19)
GABA Receptor

>  <Form> (19)
Free Base

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

>  <CAS Number> (19)
33125-97-2

>  <ALogP> (19)
2.379

>  <HBA_Count> (19)
3

>  <HBD_Count> (19)
0

>  <Num_RotatableBonds> (19)
5

>  <Name> (19)
Etomidate.cdx

$$$$
Flumazenil.cdx
csChFnd80/12301615382D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (20)
231

>  <Formula> (20)
C15H14FN3O3

>  <MolWeight> (20)
303.2883632

>  <Item Name> (20)
Flumazenil

>  <Catalog Number> (20)
S1332

>  <Synonyms> (20)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (20)
GABA Receptor

>  <Form> (20)
Free Base

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

>  <CAS Number> (20)
78755-81-4

>  <ALogP> (20)
1.583

>  <HBA_Count> (20)
4

>  <HBD_Count> (20)
0

>  <Num_RotatableBonds> (20)
3

>  <Name> (20)
Flumazenil.cdx

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (21)
232

>  <Formula> (21)
C17H19ClF3NO

>  <MolWeight> (21)
345.7870696

>  <Item Name> (21)
Fluoxetine  HCl

>  <Catalog Number> (21)
S1333

>  <Synonyms> (21)
Prozac, Sarafem

>  <Target> (21)
5-HT Receptor

>  <Form> (21)
Hydrochloride

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

>  <CAS Number> (21)
56296-78-7

>  <ALogP> (21)
4.415

>  <HBA_Count> (21)
1

>  <HBD_Count> (21)
1

>  <Num_RotatableBonds> (21)
7

>  <Name> (21)
Fluoxetine hydrochloride.cdx

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/12301615382D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0  0  0  0
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M  END
>  <Mol_ID> (22)
242

>  <Formula> (22)
C22H23ClN2O2

>  <MolWeight> (22)
382.88322

>  <Item Name> (22)
Loratadine

>  <Catalog Number> (22)
S1358

>  <Synonyms> (22)
Alavert, Claritin

>  <Target> (22)
Histamine Receptor

>  <Form> (22)
Free Base

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

>  <CAS Number> (22)
79794-75-5

>  <ALogP> (22)
5

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3

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0

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>  <Name> (22)
Loratadine(Alavert, Claritin).cdx

$$$$
Gestodene.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (23)
252

>  <Formula> (23)
C21H26O2

>  <MolWeight> (23)
310.42994

>  <Item Name> (23)
Gestodene

>  <Catalog Number> (23)
S1376

>  <Synonyms> (23)
N/A

>  <Target> (23)
Estrogen/progestogen Receptor

>  <Form> (23)
Free Base

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

>  <CAS Number> (23)
60282-87-3

>  <ALogP> (23)
4.462

>  <HBA_Count> (23)
1

>  <HBD_Count> (23)
0

>  <Num_RotatableBonds> (23)
1

>  <Name> (23)
Gestodene.cdx

$$$$
Drospirenone.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (24)
253

>  <Formula> (24)
C24H30O3

>  <MolWeight> (24)
366.4932

>  <Item Name> (24)
Drospirenone

>  <Catalog Number> (24)
S1377

>  <Synonyms> (24)
Angeliq

>  <Target> (24)
Estrogen/progestogen Receptor

>  <Form> (24)
Free Base

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

>  <CAS Number> (24)
67392-87-4

>  <ALogP> (24)
3.383

>  <HBA_Count> (24)
3

>  <HBD_Count> (24)
0

>  <Num_RotatableBonds> (24)
0

>  <Name> (24)
Drospirenone.cdx

$$$$
Mianserin hydrochloride.cdx
csChFnd80/12301615382D

 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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  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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 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (25)
257

>  <Formula> (25)
C18H21ClN2

>  <MolWeight> (25)
300.82574

>  <Item Name> (25)
Mianserin hydrochloride

>  <Catalog Number> (25)
S1382

>  <Synonyms> (25)
Bolvidon, Norval, Tolvon

>  <Target> (25)
Others

>  <Form> (25)
Hydrochloride

>  <URL> (25)
http://www.selleckchem.com/products/Mianserin-hydrochloride.html

>  <CAS Number> (25)
21535-47-7

>  <ALogP> (25)
4.088

>  <HBA_Count> (25)
0

>  <HBD_Count> (25)
0

>  <Num_RotatableBonds> (25)
0

>  <Name> (25)
Mianserin hydrochloride.cdx

$$$$
Mosapride citrate.cdx
csChFnd80/12301615382D

 42 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (26)
258

>  <Formula> (26)
C27H33ClFN3O10

>  <MolWeight> (26)
614.0164232

>  <Item Name> (26)
Mosapride citrate

>  <Catalog Number> (26)
S1385

>  <Synonyms> (26)
TAK-370, AS-4370, Gasmot

>  <Target> (26)
5-HT Receptor

>  <Form> (26)
Citrate

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

>  <CAS Number> (26)
112885-42-4

>  <ALogP> (26)
-1.422

>  <HBA_Count> (26)
6

>  <HBD_Count> (26)
2

>  <Num_RotatableBonds> (26)
12

>  <Name> (26)
Mosapride citrate.cdx

$$$$
Naftopidil.cdx
csChFnd80/12301615382D

 31 32  0  0  0  0  0  0  0  0999 V2000
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    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> (27)
260

>  <Formula> (27)
C24H30Cl2N2O3

>  <MolWeight> (27)
465.4126

>  <Item Name> (27)
Naftopidil Dihydrochloride

>  <Catalog Number> (27)
S1387

>  <Synonyms> (27)
Flivas, KT-611, Avishot

>  <Target> (27)
Adrenergic Receptor

>  <Form> (27)
Dihydrochloride

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

>  <CAS Number> (27)
57149-08-3

>  <ALogP> (27)
4.726

>  <HBA_Count> (27)
2

>  <HBD_Count> (27)
1

>  <Num_RotatableBonds> (27)
7

>  <Name> (27)
Naftopidil.cdx

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/12301615382D

 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> (28)
262

>  <Formula> (28)
C18H20ClN3O

>  <MolWeight> (28)
329.8239

>  <Item Name> (28)
Ondansetron hydrochloride (Zofran)

>  <Catalog Number> (28)
S1390

>  <Synonyms> (28)
Ondemet, Emeset, Emetron

>  <Target> (28)
5-HT Receptor

>  <Form> (28)
Hydrochloride

>  <URL> (28)
http://www.selleckchem.com/products/Ondansetron-hydrochloride.html

>  <CAS Number> (28)
99614-01-4

>  <ALogP> (28)
3.016

>  <HBA_Count> (28)
2

>  <HBD_Count> (28)
0

>  <Num_RotatableBonds> (28)
2

>  <Name> (28)
Ondansetron hydrochloride.cdx

$$$$
Rocuronium bromide.cdx
csChFnd80/12301615382D

 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
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   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
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 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> (29)
266

>  <Formula> (29)
C32H53BrN2O4

>  <MolWeight> (29)
609.67822

>  <Item Name> (29)
Rocuronium bromide

>  <Catalog Number> (29)
S1397

>  <Synonyms> (29)
Zemuron, Esmeron

>  <Target> (29)
AChR

>  <Form> (29)
Bromide

>  <URL> (29)
http://www.selleckchem.com/products/Rocuronium-bromide.html

>  <CAS Number> (29)
119302-91-9

>  <ALogP> (29)
0.282

>  <HBA_Count> (29)
3

>  <HBD_Count> (29)
1

>  <Num_RotatableBonds> (29)
6

>  <Name> (29)
Rocuronium bromide.cdx

$$$$
Alfuzosin HCl.cdx
csChFnd80/12301615382D

 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
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    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
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    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
    8.4786    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
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 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> (30)
276

>  <Formula> (30)
C19H28ClN5O4

>  <MolWeight> (30)
425.90972

>  <Item Name> (30)
Alfuzosin hydrochloride (Uroxatral)

>  <Catalog Number> (30)
S1409

>  <Synonyms> (30)
Uroxatral

>  <Target> (30)
Adrenergic Receptor

>  <Form> (30)
Hydrochloride

>  <URL> (30)
http://www.selleckchem.com/products/Alfuzosin-hydrochloride.html

>  <CAS Number> (30)
81403-68-1

>  <ALogP> (30)
1.8

>  <HBA_Count> (30)
6

>  <HBD_Count> (30)
2

>  <Num_RotatableBonds> (30)
8

>  <Name> (30)
Alfuzosin HCl.cdx

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/12301615382D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (31)
277

>  <Formula> (31)
C16H18ClNO6S2

>  <MolWeight> (31)
419.90022

>  <Item Name> (31)
Clopidogrel (Plavix)

>  <Catalog Number> (31)
S1415

>  <Synonyms> (31)
Iscover

>  <Target> (31)
P2 Receptor

>  <Form> (31)
Sulfate

>  <URL> (31)
http://www.selleckchem.com/products/Clopidogrel-bisulfate.html

>  <CAS Number> (31)
120202-66-6

>  <ALogP> (31)
3.128

>  <HBA_Count> (31)
2

>  <HBD_Count> (31)
0

>  <Num_RotatableBonds> (31)
4

>  <Name> (31)
Clopidogrel bisulfate.cdx

$$$$

csChFnd80/12301615382D

 28 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (32)
285

>  <Formula> (32)
C18H27N3O6S

>  <MolWeight> (32)
413.48848

>  <Item Name> (32)
Sumatriptan succinate

>  <Catalog Number> (32)
S1432

>  <Synonyms> (32)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (32)
5-HT Receptor

>  <Form> (32)
Succinate

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

>  <CAS Number> (32)
103628-48-4

>  <ALogP> (32)
-1.958

>  <HBA_Count> (32)
4

>  <HBD_Count> (32)
2

>  <Num_RotatableBonds> (32)
9

$$$$
Tianeptine sodium salt.cdx
csChFnd80/12301615382D

 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
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   13.0920    8.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  2  0  0  0  0
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M  END
>  <Mol_ID> (33)
286

>  <Formula> (33)
C21H24ClN2NaO4S

>  <MolWeight> (33)
458.93403

>  <Item Name> (33)
Tianeptine sodium

>  <Catalog Number> (33)
S1436

>  <Synonyms> (33)
Stablon, Coaxil, Tatinol

>  <Target> (33)
5-HT Receptor

>  <Form> (33)
Sodium Salt

>  <URL> (33)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

>  <CAS Number> (33)
30123-17-2

>  <ALogP> (33)
2.453

>  <HBA_Count> (33)
2

>  <HBD_Count> (33)
1

>  <Num_RotatableBonds> (33)
8

>  <Name> (33)
Tianeptine sodium salt.cdx

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/12301615382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    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> (34)
289

>  <Formula> (34)
C17H28ClNO2

>  <MolWeight> (34)
313.86272

>  <Item Name> (34)
Venlafaxine

>  <Catalog Number> (34)
S1441

>  <Synonyms> (34)
Effexor, Efexor

>  <Target> (34)
5-HT Receptor

>  <Form> (34)
Hydrochloride

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

>  <CAS Number> (34)
99300-78-4

>  <ALogP> (34)
3.404

>  <HBA_Count> (34)
1

>  <HBD_Count> (34)
0

>  <Num_RotatableBonds> (34)
5

>  <Name> (34)
Venlafaxine hydrochloride.cdx

$$$$
untitled.cdx
csChFnd80/12301615382D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (35)
299

>  <Formula> (35)
C19H16N6O4S

>  <MolWeight> (35)
424.43314

>  <Item Name> (35)
Zibotentan (ZD4054)

>  <Catalog Number> (35)
S1456

>  <Synonyms> (35)
N/A

>  <Target> (35)
ETA Receptor

>  <Form> (35)
Free Base

>  <URL> (35)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

>  <CAS Number> (35)
186497-07-4

>  <ALogP> (35)
1.456

>  <HBA_Count> (35)
9

>  <HBD_Count> (35)
1

>  <Num_RotatableBonds> (35)
6

>  <Name> (35)
untitled.cdx

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/12301615382D

 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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   11.5334    9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (36)
323

>  <Formula> (36)
C17H26ClN3O2S

>  <MolWeight> (36)
371.92524

>  <Item Name> (36)
Naratriptan HCl

>  <Catalog Number> (36)
S1488

>  <Synonyms> (36)
Amerge, Naramig

>  <Target> (36)
5-HT Receptor

>  <Form> (36)
Free Base

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

>  <CAS Number> (36)
143388-64-1

>  <ALogP> (36)
2.435

>  <HBA_Count> (36)
2

>  <HBD_Count> (36)
2

>  <Num_RotatableBonds> (36)
5

>  <Name> (36)
Naratriptan Hydrochloride.cdx

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/12301615382D

 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
   11.6903    2.0123    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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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (37)
345

>  <Formula> (37)
C28H31BrN2O2

>  <MolWeight> (37)
507.46194

>  <Item Name> (37)
Darifenacin HBr

>  <Catalog Number> (37)
S3144

>  <Synonyms> (37)
N/A

>  <Target> (37)
AChR

>  <Form> (37)
HBr

>  <URL> (37)
http://www.selleckchem.com/products/darifenacin-hydrobromide.html

>  <CAS Number> (37)
133099-07-7

>  <ALogP> (37)
5.048

>  <HBA_Count> (37)
2

>  <HBD_Count> (37)
1

>  <Num_RotatableBonds> (37)
7

>  <Name> (37)
Darifenacin hydrobromide.cdx

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/12301615382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (38)
346

>  <Formula> (38)
C16H22ClN3

>  <MolWeight> (38)
291.81898

>  <Item Name> (38)
Tripelennamine HCl

>  <Catalog Number> (38)
S3146

>  <Synonyms> (38)
N/A

>  <Target> (38)
Histamine Receptor

>  <Form> (38)
HCl

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

>  <CAS Number> (38)
154-69-8

>  <ALogP> (38)
3.484

>  <HBA_Count> (38)
1

>  <HBD_Count> (38)
0

>  <Num_RotatableBonds> (38)
6

>  <Name> (38)
Tripelennamine hydrochloride.cdx

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (39)
352

>  <Formula> (39)
C21H25ClO6

>  <MolWeight> (39)
408.8726

>  <Item Name> (39)
Dapagliflozin

>  <Catalog Number> (39)
S1548

>  <Synonyms> (39)
BMS-512148

>  <Target> (39)
SGLT

>  <Form> (39)
Free Base

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

>  <CAS Number> (39)
461432-26-8

>  <ALogP> (39)
2.409

>  <HBA_Count> (39)
2

>  <HBD_Count> (39)
4

>  <Num_RotatableBonds> (39)
6

>  <Name> (39)
Dapagliflozin (BMS-512148).cdx

$$$$
Azelastine hydrochloride.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (40)
355

>  <Formula> (40)
C22H25Cl2N3O

>  <MolWeight> (40)
418.3594

>  <Item Name> (40)
Azelastine hydrochloride (Astelin)

>  <Catalog Number> (40)
S2552

>  <Synonyms> (40)
Allergodil, Rhinolast, Astelin, Optilas, Optivar

>  <Target> (40)
Histamine Receptor

>  <Form> (40)
Hydrochloride

>  <URL> (40)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

>  <CAS Number> (40)
79307-93-0

>  <ALogP> (40)
4.476

>  <HBA_Count> (40)
2

>  <HBD_Count> (40)
0

>  <Num_RotatableBonds> (40)
3

>  <Name> (40)
Azelastine hydrochloride.cdx

$$$$
Altrenogest.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (41)
375

>  <Formula> (41)
C21H26O2

>  <MolWeight> (41)
310.42994

>  <Item Name> (41)
Altrenogest

>  <Catalog Number> (41)
S3167

>  <Synonyms> (41)
N/A

>  <Target> (41)
Estrogen/progestogen Receptor

>  <Form> (41)
Free Base

>  <URL> (41)
http://www.selleckchem.com/products/altrenogest.html

>  <CAS Number> (41)
850-52-2

>  <ALogP> (41)
3.561

>  <HBA_Count> (41)
1

>  <HBD_Count> (41)
0

>  <Num_RotatableBonds> (41)
2

>  <Name> (41)
Altrenogest.cdx

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (42)
384

>  <Formula> (42)
C9H13BrN2O2

>  <MolWeight> (42)
261.11572

>  <Item Name> (42)
Pyridostigmine Bromide (Mestinon)

>  <Catalog Number> (42)
S1608

>  <Synonyms> (42)
Mestinon, Regonol

>  <Target> (42)
Others

>  <Form> (42)
Bromide

>  <URL> (42)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

>  <CAS Number> (42)
101-26-8

>  <ALogP> (42)
-1.014

>  <HBA_Count> (42)
2

>  <HBD_Count> (42)
0

>  <Num_RotatableBonds> (42)
2

>  <Name> (42)
MESTINON (pyridostigmine bromide).cdx

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (43)
387

>  <Formula> (43)
C29H35NO2

>  <MolWeight> (43)
429.5937

>  <Item Name> (43)
Mifepristone (Mifeprex)

>  <Catalog Number> (43)
S2606

>  <Synonyms> (43)
RU-486, Mifegyne

>  <Target> (43)
Estrogen/progestogen Receptor

>  <Form> (43)
Free Base

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

>  <CAS Number> (43)
84371-65-3

>  <ALogP> (43)
5.655

>  <HBA_Count> (43)
1

>  <HBD_Count> (43)
0

>  <Num_RotatableBonds> (43)
3

>  <Name> (43)
MIFEPREX (mifepristone).cdx

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/12301615382D

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>  <Mol_ID> (44)
400

>  <Formula> (44)
C5H4N4O

>  <MolWeight> (44)
136.11146

>  <Item Name> (44)
Allopurinol (Zyloprim)

>  <Catalog Number> (44)
S1630

>  <Synonyms> (44)
Aloprim

>  <Target> (44)
Others

>  <Form> (44)
Free Base

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

>  <CAS Number> (44)
315-30-0

>  <ALogP> (44)
-2.125

>  <HBA_Count> (44)
3

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2

>  <Num_RotatableBonds> (44)
0

>  <Name> (44)
ALLOPURINOL (allopurinol).cdx

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/12301615382D

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>  <Mol_ID> (45)
413

>  <Formula> (45)
C16H21N3O2

>  <MolWeight> (45)
287.35684

>  <Item Name> (45)
Zolmitriptan (Zomig)

>  <Catalog Number> (45)
S1649

>  <Synonyms> (45)
Zomig, Zomigon, AscoTopand, Zomigoro

>  <Target> (45)
Others

>  <Form> (45)
Free Base

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

>  <CAS Number> (45)
139264-17-8

>  <ALogP> (45)
2.457

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2

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2

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5

>  <Name> (45)
ZOMIG (zolmitriptan).cdx

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (46)
421

>  <Formula> (46)
C18H22O2

>  <MolWeight> (46)
270.36608

>  <Item Name> (46)
Estrone

>  <Catalog Number> (46)
S1665

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Oestrone

>  <Target> (46)
Others

>  <Form> (46)
Free Base

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

>  <CAS Number> (46)
53-16-7

>  <ALogP> (46)
3.938

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1

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1

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0

>  <Name> (46)
ESTROGENIC SUBSTANCE (estrone).cdx

$$$$
Pregnenolone.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (47)
425

>  <Formula> (47)
C21H32O2

>  <MolWeight> (47)
316.47758

>  <Item Name> (47)
Pregnenolone

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S1914

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N/A

>  <Target> (47)
Estrogen/progestogen Receptor

>  <Form> (47)
Free Base

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

>  <CAS Number> (47)
145-13-1

>  <ALogP> (47)
3.624

>  <HBA_Count> (47)
1

>  <HBD_Count> (47)
1

>  <Num_RotatableBonds> (47)
1

>  <Name> (47)
Pregnenolone.cdx

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (48)
471

>  <Formula> (48)
C46H54N6O8S2

>  <MolWeight> (48)
883.08636

>  <Item Name> (48)
Quetiapine fumarate (Seroquel)

>  <Catalog Number> (48)
S1763

>  <Synonyms> (48)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR

>  <Target> (48)
Dopamine Receptor

>  <Form> (48)
Fumarate

>  <URL> (48)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

>  <CAS Number> (48)
111974-72-2

>  <ALogP> (48)
-0.718

>  <HBA_Count> (48)
6

>  <HBD_Count> (48)
2

>  <Num_RotatableBonds> (48)
14

>  <Name> (48)
QUETIAPINE FUMARATE (quetiapine fumarate).cdx

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (49)
476

>  <Formula> (49)
C18H18ClNS

>  <MolWeight> (49)
315.86022

>  <Item Name> (49)
Chlorprothixene

>  <Catalog Number> (49)
S1771

>  <Synonyms> (49)
Cloxan, Taractan, Truxal

>  <Target> (49)
Others

>  <Form> (49)
Free Base

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

>  <CAS Number> (49)
113-59-7

>  <ALogP> (49)
5.123

>  <HBA_Count> (49)
0

>  <HBD_Count> (49)
0

>  <Num_RotatableBonds> (49)
3

>  <Name> (49)
TARACTAN (chlorprothixene).cdx

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/12301615382D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (50)
488

>  <Formula> (50)
C13H23ClN4O3S

>  <MolWeight> (50)
350.86472

>  <Item Name> (50)
Ranitidine (Zantac)

>  <Catalog Number> (50)
S1801

>  <Synonyms> (50)
Azantac

>  <Target> (50)
NULL

>  <Form> (50)
Hydrochloride

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

>  <CAS Number> (50)
66357-59-3

>  <ALogP> (50)
1.421

>  <HBA_Count> (50)
1

>  <HBD_Count> (50)
2

>  <Num_RotatableBonds> (50)
10

>  <Name> (50)
RANITIDINE (ranitidine).cdx

$$$$
Azatadine dimaleate.cdx
csChFnd80/12301615382D

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M  CFW  26 B_NG_STER 3
M  CFW  33 B_NG_STER 3
M  END
>  <Mol_ID> (51)
493

>  <Formula> (51)
C28H30N2O8

>  <MolWeight> (51)
522.5464

>  <Item Name> (51)
Azatadine maleate

>  <Catalog Number> (51)
S3186

>  <Synonyms> (51)
N/A

>  <Target> (51)
Histamine Receptor

>  <Form> (51)
Maleate

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

>  <CAS Number> (51)
3978-86-7

>  <ALogP> (51)
1.128

>  <HBA_Count> (51)
5

>  <HBD_Count> (51)
0

>  <Num_RotatableBonds> (51)
4

>  <Name> (51)
Azatadine dimaleate.cdx

$$$$
CTEP.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (52)
495

>  <Formula> (52)
C19H13ClF3N3O

>  <MolWeight> (52)
391.7742296

>  <Item Name> (52)
CTEP

>  <Catalog Number> (52)
S2861

>  <Target> (52)
GluR

>  <Form> (52)
Free Base

>  <URL> (52)
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>  <CAS Number> (52)
871362-31-1

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CTEP.cdx

$$$$
cimetidine.cdx
csChFnd80/12301615382D

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500

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C10H16N6S

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Cimetidine (Tagamet)

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S1845

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

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NULL

>  <Form> (53)
Free Base

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

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51481-61-9

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0.007

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cimetidine.cdx

$$$$
clemastine fumarate.cdx
csChFnd80/12301615382D

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501

>  <Formula> (54)
C25H30ClNO5

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459.9624

>  <Item Name> (54)
Clemastine Fumarate

>  <Catalog Number> (54)
S1847

>  <Synonyms> (54)
Tavist, Agasten

>  <Target> (54)
Histamine Receptor

>  <Form> (54)
Free Base

>  <URL> (54)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

>  <CAS Number> (54)
14976-57-9

>  <ALogP> (54)
1.81

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3

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clemastine fumarate.cdx

$$$$
Nefiracetam.cdx
csChFnd80/12301615382D

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511

>  <Formula> (55)
C14H18N2O2

>  <MolWeight> (55)
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>  <Item Name> (55)
Nefiracetam (Translon)

>  <Catalog Number> (55)
S1969

>  <Synonyms> (55)
DM 9384, Translon, DZL-221

>  <Target> (55)
GABA Receptor

>  <Form> (55)
Free Base

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

>  <CAS Number> (55)
77191-36-7

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Nefiracetam.cdx

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/12301615382D

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Istubal

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Estrogen/progestogen Receptor

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Citrate

>  <URL> (56)
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54965-24-1

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Nolvadex (Tamoxifen Citrate).cdx

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/12301615382D

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    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    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  1  0  0  0  0
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (57)
514

>  <Formula> (57)
C18H24BrNO4

>  <MolWeight> (57)
398.29146

>  <Item Name> (57)
Methscopolamine (Pamine)

>  <Catalog Number> (57)
S1978

>  <Synonyms> (57)
N/A

>  <Target> (57)
AChR

>  <Form> (57)
Bromide

>  <URL> (57)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

>  <CAS Number> (57)
155-41-9

>  <ALogP> (57)
-2.949

>  <HBA_Count> (57)
3

>  <HBD_Count> (57)
1

>  <Num_RotatableBonds> (57)
5

>  <Name> (57)
PAMINE (methscopolamine bromide).cdx

$$$$
Synephrine.cdx
csChFnd80/12301615382D

 12 12  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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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (58)
526

>  <Formula> (58)
C9H13NO2

>  <MolWeight> (58)
167.20502

>  <Item Name> (58)
Synephrine (Oxedrine)

>  <Catalog Number> (58)
S2362

>  <Synonyms> (58)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine

>  <Target> (58)
Androgen Receptor

>  <Form> (58)
Free Base

>  <URL> (58)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

>  <CAS Number> (58)
94-07-5

>  <ALogP> (58)
0.615

>  <HBA_Count> (58)
0

>  <HBD_Count> (58)
3

>  <Num_RotatableBonds> (58)
3

>  <Name> (58)
Synephrine.cdx

$$$$
Naftopidil.cdx
csChFnd80/12301615382D

 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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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 21 15  1  0  0  0  0
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 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> (59)
561

>  <Formula> (59)
C24H28N2O3

>  <MolWeight> (59)
392.49072

>  <Item Name> (59)
Naftopidil (Flivas)

>  <Catalog Number> (59)
S2126

>  <Synonyms> (59)
KT-611, BM-15275

>  <Target> (59)
Adrenergic Receptor

>  <Form> (59)
Free Base

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

>  <CAS Number> (59)
57149-07-2

>  <ALogP> (59)
3.962

>  <HBA_Count> (59)
2

>  <HBD_Count> (59)
1

>  <Num_RotatableBonds> (59)
7

>  <Name> (59)
Naftopidil.cdx

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/12301615382D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 35  2  0  0  0  0
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 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (60)
563

>  <Formula> (60)
C34H50N2O11S

>  <MolWeight> (60)
694.8326

>  <Item Name> (60)
Atropine sulfate monohydrate

>  <Catalog Number> (60)
S2130

>  <Synonyms> (60)
N/A

>  <Target> (60)
Others

>  <Form> (60)
sulfate

>  <URL> (60)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

>  <CAS Number> (60)
5908-99-6

>  <ALogP> (60)
2.628

>  <HBA_Count> (60)
4

>  <HBD_Count> (60)
2

>  <Num_RotatableBonds> (60)
10

>  <Name> (60)
Atropine sulfate monohydrate.cdx

$$$$
Ethynodiol diacetate.cdx
csChFnd80/12301615382D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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Estrogen/progestogen Receptor

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$$$$
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Atomoxetine hydrochloride.cdx

$$$$
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5-HT Receptor

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485.4981496

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LDE225 (NVP-LDE225, Erismodegib)

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S2151

>  <Synonyms> (65)
N/A

>  <Target> (65)
Smoothened

>  <Form> (65)
Free Base

>  <URL> (65)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

>  <CAS Number> (65)
956697-53-3

>  <ALogP> (65)
6.732

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4

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1

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6

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LDE225.cdx

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (66)
588

>  <Formula> (66)
C19H19ClN2

>  <MolWeight> (66)
310.82056

>  <Item Name> (66)
Desloratadine

>  <Catalog Number> (66)
S4012

>  <Synonyms> (66)
N/A

>  <Target> (66)
Histamine Receptor

>  <Form> (66)
Free Base

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

>  <CAS Number> (66)
100643-71-8

>  <ALogP> (66)
4.213

>  <HBA_Count> (66)
1

>  <HBD_Count> (66)
1

>  <Num_RotatableBonds> (66)
0

>  <Name> (66)
DESLORATADINE (desloratadine).cdx

$$$$
Oxybutynin chloride.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (67)
590

>  <Formula> (67)
C22H32ClNO3

>  <MolWeight> (67)
393.94738

>  <Item Name> (67)
Oxybutynin chloride

>  <Catalog Number> (67)
S3117

>  <Synonyms> (67)
N/A

>  <Target> (67)
AChR

>  <Form> (67)
Chloride

>  <URL> (67)
http://www.selleckchem.com/products/oxybutynin-chloride.html

>  <CAS Number> (67)
1508-65-2

>  <ALogP> (67)
5.028

>  <HBA_Count> (67)
2

>  <HBD_Count> (67)
0

>  <Num_RotatableBonds> (67)
10

>  <Name> (67)
Oxybutynin chloride.cdx

$$$$
MPEP.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (68)
625

>  <Formula> (68)
C14H11N

>  <MolWeight> (68)
193.24384

>  <Item Name> (68)
MPEP

>  <Catalog Number> (68)
S2809

>  <Synonyms> (68)
N/A

>  <Target> (68)
GluR

>  <Form> (68)
Free Base

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

>  <CAS Number> (68)
96206-92-7

>  <ALogP> (68)
3.499

>  <HBA_Count> (68)
1

>  <HBD_Count> (68)
0

>  <Num_RotatableBonds> (68)
2

>  <Name> (68)
MPEP.cdx

$$$$
PNU200577.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (69)
626

>  <Formula> (69)
C22H31NO2

>  <MolWeight> (69)
341.48704

>  <Item Name> (69)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Catalog Number> (69)
S2659

>  <Synonyms> (69)
N/A

>  <Target> (69)
AChR

>  <Form> (69)
Free Base

>  <URL> (69)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

>  <CAS Number> (69)
207679-81-0

>  <ALogP> (69)
4.571

>  <HBA_Count> (69)
0

>  <HBD_Count> (69)
2

>  <Num_RotatableBonds> (69)
8

>  <Name> (69)
PNU200577.cdx

$$$$
Rotundine.cdx
csChFnd80/12301615382D

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 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  6  0  0  0
M  END
>  <Mol_ID> (70)
650

>  <Formula> (70)
C21H25NO4

>  <MolWeight> (70)
355.4275

>  <Item Name> (70)
Rotundine

>  <Catalog Number> (70)
S2437

>  <Synonyms> (70)
N/A

>  <Target> (70)
Dopamine Receptor

>  <Form> (70)
Free Base

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

>  <CAS Number> (70)
483-14-7

>  <ALogP> (70)
3.599

>  <HBA_Count> (70)
4

>  <HBD_Count> (70)
0

>  <Num_RotatableBonds> (70)
4

>  <Name> (70)
Rotundine.cdx

$$$$
Hesperetin.cdx
csChFnd80/12301615382D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  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
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   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
   12.1075    5.5927    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
 10  5  1  0  0  0  0
  9 11  1  6  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (71)
652

>  <Formula> (71)
C16H14O6

>  <MolWeight> (71)
302.27876

>  <Item Name> (71)
Hesperetin

>  <Catalog Number> (71)
S2308

>  <Synonyms> (71)
N/A

>  <Target> (71)
Histamine Receptor

>  <Form> (71)
Free Base

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

>  <CAS Number> (71)
520-33-2

>  <ALogP> (71)
2.357

>  <HBA_Count> (71)
3

>  <HBD_Count> (71)
3

>  <Num_RotatableBonds> (71)
2

>  <Name> (71)
Hesperetin.cdx

$$$$
matrine.cdx
csChFnd80/12301615382D

 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
    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 N   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
    1.2124    2.8000    0.0000 C   0  0  2  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
    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 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
    2.4249    4.9000    0.0000 N   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
    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 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
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 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
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (72)
663

>  <Formula> (72)
C15H24N2O

>  <MolWeight> (72)
248.36386

>  <Item Name> (72)
Matrine ((+)-Matrine)

>  <Catalog Number> (72)
S2322

>  <Synonyms> (72)
(+)-Matrine

>  <Target> (72)
Opioid Receptor

>  <Form> (72)
Free Base

>  <URL> (72)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (72)
519-02-8

>  <ALogP> (72)
1.417

>  <HBA_Count> (72)
1

>  <HBD_Count> (72)
0

>  <Num_RotatableBonds> (72)
0

>  <Name> (72)
matrine.cdx

$$$$
Amantadine HCl.cdx
csChFnd80/12301615382D

 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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> (73)
691

>  <Formula> (73)
C10H18ClN

>  <MolWeight> (73)
187.70962

>  <Item Name> (73)
Amantadine hydrochloride (Symmetrel)

>  <Catalog Number> (73)
S2451

>  <Synonyms> (73)
Symmetrel

>  <Target> (73)
Dopamine Receptor

>  <Form> (73)
Hydrochloride

>  <URL> (73)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

>  <CAS Number> (73)
665-66-7

>  <ALogP> (73)
1.877

>  <HBA_Count> (73)
0

>  <HBD_Count> (73)
1

>  <Num_RotatableBonds> (73)
0

>  <Name> (73)
Amantadine HCl.cdx

$$$$
Amfebutamone HCl.cdx
csChFnd80/12301615382D

 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
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    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
  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 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> (74)
692

>  <Formula> (74)
C13H19Cl2NO

>  <MolWeight> (74)
276.20206

>  <Item Name> (74)
Amfebutamone (Bupropion) HCl

>  <Catalog Number> (74)
S2452

>  <Synonyms> (74)
Wellbutrin, Zyban, Budeprion

>  <Target> (74)
Dopamine Receptor

>  <Form> (74)
Hydrochloride

>  <URL> (74)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

>  <CAS Number> (74)
31677-93-7

>  <ALogP> (74)
3.501

>  <HBA_Count> (74)
1

>  <HBD_Count> (74)
1

>  <Num_RotatableBonds> (74)
4

>  <Name> (74)
Amfebutamone HCl.cdx

$$$$
Benserazide hydrochloride.cdx
csChFnd80/12301615382D

 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
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    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (75)
693

>  <Formula> (75)
C10H16ClN3O5

>  <MolWeight> (75)
293.70414

>  <Item Name> (75)
Benserazide

>  <Catalog Number> (75)
S2453

>  <Synonyms> (75)
Serazide

>  <Target> (75)
Dopamine Receptor

>  <Form> (75)
Hydrochloride

>  <URL> (75)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (75)
14919-77-8

>  <ALogP> (75)
-1.245

>  <HBA_Count> (75)
1

>  <HBD_Count> (75)
7

>  <Num_RotatableBonds> (75)
5

>  <Name> (75)
Benserazide hydrochloride.cdx

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/12301615382D

 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
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    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
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (76)
694

>  <Formula> (76)
C18H29ClN2O

>  <MolWeight> (76)
324.88866

>  <Item Name> (76)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (76)
S2454

>  <Synonyms> (76)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (76)
Others

>  <Form> (76)
Hydrochloride

>  <URL> (76)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

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18010-40-7

>  <ALogP> (76)
4.692

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1

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Bupivacaine hydrochloride.cdx

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/12301615382D

 12 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (77)
696

>  <Formula> (77)
C7H17ClN2O2

>  <MolWeight> (77)
196.67508

>  <Item Name> (77)
Bethanechol chloride

>  <Catalog Number> (77)
S2455

>  <Synonyms> (77)
N/A

>  <Target> (77)
AChR

>  <Form> (77)
Chloride

>  <URL> (77)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

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590-63-6

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-3.702

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1

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Carbamyl-beta-methylcholine chloride.cdx

$$$$
Clonidine HCl.cdx
csChFnd80/12301615382D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (78)
699

>  <Formula> (78)
C9H10Cl3N3

>  <MolWeight> (78)
266.5548

>  <Item Name> (78)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (78)
S2458

>  <Synonyms> (78)
Catapres

>  <Target> (78)
Adrenergic Receptor

>  <Form> (78)
Hydrochloride

>  <URL> (78)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (78)
4205-91-8

>  <ALogP> (78)
2.736

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1

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2

>  <Num_RotatableBonds> (78)
2

>  <Name> (78)
Clonidine HCl.cdx

$$$$
Clozapine.cdx
csChFnd80/12301615382D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (79)
700

>  <Formula> (79)
C18H19ClN4

>  <MolWeight> (79)
326.82326

>  <Item Name> (79)
Clozapine (Clozaril)

>  <Catalog Number> (79)
S2459

>  <Synonyms> (79)
Leponex, Fazaclo

>  <Target> (79)
5-HT Receptor

>  <Form> (79)
Free Base

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

>  <CAS Number> (79)
5786-21-0

>  <ALogP> (79)
3.422

>  <HBA_Count> (79)
1

>  <HBD_Count> (79)
1

>  <Num_RotatableBonds> (79)
1

>  <Name> (79)
Clozapine.cdx

$$$$
Domperidone.cdx
csChFnd80/12301615382D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (80)
702

>  <Formula> (80)
C22H24ClN5O2

>  <MolWeight> (80)
425.91126

>  <Item Name> (80)
Domperidone (Motilium)

>  <Catalog Number> (80)
S2461

>  <Synonyms> (80)
Motilium, Motillium, Motinorm, Costi

>  <Target> (80)
Dopamine Receptor

>  <Form> (80)
Free Base

>  <URL> (80)
http://www.selleckchem.com/products/Domperidone(Motilium).html

>  <CAS Number> (80)
57808-66-9

>  <ALogP> (80)
2.453

>  <HBA_Count> (80)
2

>  <HBD_Count> (80)
2

>  <Num_RotatableBonds> (80)
5

>  <Name> (80)
Domperidone.cdx

$$$$
Estriol.cdx
csChFnd80/12301615382D

 24 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (81)
703

>  <Formula> (81)
C18H24O3

>  <MolWeight> (81)
288.38136

>  <Item Name> (81)
Estriol

>  <Catalog Number> (81)
S2466

>  <Synonyms> (81)
Oestriol

>  <Target> (81)
Estrogen/progestogen Receptor

>  <Form> (81)
Free Base

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

>  <CAS Number> (81)
50-27-1

>  <ALogP> (81)
2.871

>  <HBA_Count> (81)
0

>  <HBD_Count> (81)
3

>  <Num_RotatableBonds> (81)
0

>  <Name> (81)
Estriol.cdx

$$$$
Gallamine triethiodide.cdx
csChFnd80/12301615382D

 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
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    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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
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  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
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 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
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 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
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 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> (82)
706

>  <Formula> (82)
C30H60I3N3O3

>  <MolWeight> (82)
891.52911

>  <Item Name> (82)
Gallamine triethiodide (Flaxedil)

>  <Catalog Number> (82)
S2471

>  <Synonyms> (82)
Flaxedil

>  <Target> (82)
AChR

>  <Form> (82)
Lodine salt

>  <URL> (82)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

>  <CAS Number> (82)
65-29-2

>  <ALogP> (82)
-8.065

>  <HBA_Count> (82)
3

>  <HBD_Count> (82)
0

>  <Num_RotatableBonds> (82)
21

>  <Name> (82)
Gallamine triethiodide.cdx

$$$$
Hexestrol.cdx
csChFnd80/12301615382D

 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
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 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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 19 14  1  0  0  0  0
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M  END
>  <Mol_ID> (83)
707

>  <Formula> (83)
C18H22O2

>  <MolWeight> (83)
270.36608

>  <Item Name> (83)
Hexestrol (Bibenzyl)

>  <Catalog Number> (83)
S2473

>  <Synonyms> (83)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex

>  <Target> (83)
Estrogen/progestogen Receptor

>  <Form> (83)
Free Base

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

>  <CAS Number> (83)
84-16-2

>  <ALogP> (83)
5.192

>  <HBA_Count> (83)
0

>  <HBD_Count> (83)
2

>  <Num_RotatableBonds> (83)
5

>  <Name> (83)
Hexestrol.cdx

$$$$
Loperamide HCl.cdx
csChFnd80/12301615382D

 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
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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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 13  8  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <Mol_ID> (84)
710

>  <Formula> (84)
C29H34Cl2N2O2

>  <MolWeight> (84)
513.49846

>  <Item Name> (84)
Loperamide hydrochloride

>  <Catalog Number> (84)
S2480

>  <Synonyms> (84)
N/A

>  <Target> (84)
Opioid Receptor

>  <Form> (84)
Hydrochloride

>  <URL> (84)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

>  <CAS Number> (84)
34552-83-5

>  <ALogP> (84)
5.017

>  <HBA_Count> (84)
1

>  <HBD_Count> (84)
0

>  <Num_RotatableBonds> (84)
7

>  <Name> (84)
Loperamide HCl.cdx

$$$$
Olanzapine.cdx
csChFnd80/12301615382D

 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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 11  7  1  0  0  0  0
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 14  3  1  0  0  0  0
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M  END
>  <Mol_ID> (85)
727

>  <Formula> (85)
C17H20N4S

>  <MolWeight> (85)
312.4325

>  <Item Name> (85)
Olanzapine (Zyprexa)

>  <Catalog Number> (85)
S2493

>  <Synonyms> (85)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (85)
5-HT Receptor, Dopamine Receptor

>  <Form> (85)
Free Base

>  <URL> (85)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

>  <CAS Number> (85)
132539-06-1

>  <ALogP> (85)
2.69

>  <HBA_Count> (85)
1

>  <HBD_Count> (85)
1

>  <Num_RotatableBonds> (85)
1

>  <Name> (85)
Olanzapine.cdx

$$$$
Olopatadine HCl.cdx
csChFnd80/12301615382D

 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
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    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> (86)
728

>  <Formula> (86)
C21H24ClNO3

>  <MolWeight> (86)
373.87316

>  <Item Name> (86)
Olopatadine hydrochloride (Opatanol)

>  <Catalog Number> (86)
S2494

>  <Synonyms> (86)
Opatanol, Pataday, Patanase, Allelock

>  <Target> (86)
Histamine Receptor

>  <Form> (86)
Hydrochloride

>  <URL> (86)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

>  <CAS Number> (86)
140462-76-6

>  <ALogP> (86)
0.92

>  <HBA_Count> (86)
2

>  <HBD_Count> (86)
0

>  <Num_RotatableBonds> (86)
5

>  <Name> (86)
Olopatadine HCl.cdx

$$$$
Oxymetazoline HCl.cdx
csChFnd80/12301615382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    3.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    4.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    5.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 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
 19 15  2  0  0  0  0
M  END
>  <Mol_ID> (87)
729

>  <Formula> (87)
C16H25ClN2O

>  <MolWeight> (87)
296.8355

>  <Item Name> (87)
Oxymetazoline hydrochloride

>  <Catalog Number> (87)
S2495

>  <Synonyms> (87)
N/A

>  <Target> (87)
Adrenergic Receptor

>  <Form> (87)
Hydrochloride

>  <URL> (87)
http://www.selleckchem.com/products/Oxymetazoline-hydrochloride.html

>  <CAS Number> (87)
2315-02-8

>  <ALogP> (87)
3.664

>  <HBA_Count> (87)
1

>  <HBD_Count> (87)
2

>  <Num_RotatableBonds> (87)
3

>  <Name> (87)
Oxymetazoline HCl.cdx

$$$$
Pancuronium bromide.cdx
csChFnd80/12301615382D

 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
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    9.6953    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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    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
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 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
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 10 26  1  6  0  0  0
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 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> (88)
731

>  <Formula> (88)
C35H60Br2N2O4

>  <MolWeight> (88)
732.6699

>  <Item Name> (88)
Pancuronium (Pavulon)

>  <Catalog Number> (88)
S2497

>  <Synonyms> (88)
N/A

>  <Target> (88)
AChR

>  <Form> (88)
Bromide

>  <URL> (88)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

>  <CAS Number> (88)
15500-66-0

>  <ALogP> (88)
-2.043

>  <HBA_Count> (88)
4

>  <HBD_Count> (88)
0

>  <Num_RotatableBonds> (88)
6

>  <Name> (88)
Pancuronium bromide.cdx

$$$$
Racecadotril.cdx
csChFnd80/12301615382D

 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
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    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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   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
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 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
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 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> (89)
734

>  <Formula> (89)
C21H23NO4S

>  <MolWeight> (89)
385.47662

>  <Item Name> (89)
Racecadotril (Acetorphan)

>  <Catalog Number> (89)
S2503

>  <Synonyms> (89)
Acetorphan

>  <Target> (89)
Opioid Receptor

>  <Form> (89)
Free Base

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

>  <CAS Number> (89)
81110-73-8

>  <ALogP> (89)
3.128

>  <HBA_Count> (89)
4

>  <HBD_Count> (89)
1

>  <Num_RotatableBonds> (89)
11

>  <Name> (89)
Racecadotril.cdx

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/12301615382D

 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
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    8.4552    2.7951    0.0000 C   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
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 12  5  1  0  0  0  0
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 16 18  1  0  0  0  0
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 20  1  1  6  0  0  0
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 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (90)
737

>  <Formula> (90)
C17H22BrNO4

>  <MolWeight> (90)
384.26488

>  <Item Name> (90)
Scopolamine hydrobromide

>  <Catalog Number> (90)
S2508

>  <Synonyms> (90)
N/A

>  <Target> (90)
Others

>  <Form> (90)
Hydrobromide

>  <URL> (90)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (90)
114-49-8

>  <ALogP> (90)
1.314

>  <HBA_Count> (90)
3

>  <HBD_Count> (90)
1

>  <Num_RotatableBonds> (90)
5

>  <Name> (90)
Scopolamine hydrobromide.cdx

$$$$
Sotalol HCl.cdx
csChFnd80/12301615382D

 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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    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
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M  END
>  <Mol_ID> (91)
738

>  <Formula> (91)
C12H21ClN2O3S

>  <MolWeight> (91)
308.82474

>  <Item Name> (91)
Sotalol (Betapace)

>  <Catalog Number> (91)
S2509

>  <Synonyms> (91)
Sotalex

>  <Target> (91)
Adrenergic Receptor

>  <Form> (91)
Hydrochloride

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

>  <CAS Number> (91)
959-24-0

>  <ALogP> (91)
0.876

>  <HBA_Count> (91)
2

>  <HBD_Count> (91)
3

>  <Num_RotatableBonds> (91)
6

>  <Name> (91)
Sotalol HCl.cdx

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/12301615382D

 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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 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (92)
742

>  <Formula> (92)
C20H24ClN

>  <MolWeight> (92)
313.86426

>  <Item Name> (92)
Maprotiline hydrochloride

>  <Catalog Number> (92)
S2517

>  <Synonyms> (92)
Deprilept, Ludiomil, Psymion

>  <Target> (92)
Reuptake inhibitor

>  <Form> (92)
Hydrochloride

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

>  <CAS Number> (92)
10347-81-6

>  <ALogP> (92)
4.498

>  <HBA_Count> (92)
0

>  <HBD_Count> (92)
1

>  <Num_RotatableBonds> (92)
4

>  <Name> (92)
Maprotiline hydrochloride.cdx

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/12301615382D

 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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 10  1  1  0  0  0  0
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 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (93)
743

>  <Formula> (93)
C14H15ClN2

>  <MolWeight> (93)
246.7353

>  <Item Name> (93)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (93)
S2519

>  <Synonyms> (93)
Naphcon, Albalon

>  <Target> (93)
Adrenergic Receptor

>  <Form> (93)
Hydrochloride

>  <URL> (93)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (93)
550-99-2

>  <ALogP> (93)
2.442

>  <HBA_Count> (93)
1

>  <HBD_Count> (93)
1

>  <Num_RotatableBonds> (93)
2

>  <Name> (93)
Naphazoline hydrochloride.cdx

$$$$
Epinephrine bitartrate.cdx
csChFnd80/12301615382D

 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> (94)
744

>  <Formula> (94)
C13H19NO9

>  <MolWeight> (94)
333.29126

>  <Item Name> (94)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (94)
S2521

>  <Synonyms> (94)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (94)
Adrenergic Receptor

>  <Form> (94)
Bitartrate

>  <URL> (94)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (94)
51-42-3

>  <ALogP> (94)
-3.996

>  <HBA_Count> (94)
2

>  <HBD_Count> (94)
6

>  <Num_RotatableBonds> (94)
6

>  <Name> (94)
Epinephrine bitartrate.cdx

$$$$
L-Adrenaline.cdx
csChFnd80/12301615382D

 13 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (95)
745

>  <Formula> (95)
C9H13NO3

>  <MolWeight> (95)
183.20442

>  <Item Name> (95)
L-Adrenaline (Epinephrine)

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S2522

>  <Synonyms> (95)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (95)
Others

>  <Form> (95)
Free Base

>  <URL> (95)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (95)
51-43-4

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0.372

>  <HBA_Count> (95)
0

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L-Adrenaline.cdx

$$$$
Dopamine hydrochloride.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (96)
750

>  <Formula> (96)
C8H12ClNO2

>  <MolWeight> (96)
189.63938

>  <Item Name> (96)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (96)
S2529

>  <Synonyms> (96)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (96)
Dopamine Receptor

>  <Form> (96)
Hydrochloride

>  <URL> (96)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (96)
62-31-7

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1.155

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0

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3

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2

>  <Name> (96)
Dopamine hydrochloride.cdx

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/12301615382D

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>  <Mol_ID> (97)
753

>  <Formula> (97)
C17H22ClNO3

>  <MolWeight> (97)
323.81448

>  <Item Name> (97)
Ritodrine hydrochloride (Yutopar)

>  <Catalog Number> (97)
S2533

>  <Synonyms> (97)
DU 21220; Miolene; NSC 291565

>  <Target> (97)
Adrenergic Receptor

>  <Form> (97)
Hydrochloride

>  <URL> (97)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (97)
23239-51-2

>  <ALogP> (97)
3.037

>  <HBA_Count> (97)
0

>  <HBD_Count> (97)
4

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6

>  <Name> (97)
Ritodrine hydrochloride.cdx

$$$$
fty720.cdx
csChFnd80/12301615382D

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>  <Mol_ID> (98)
759

>  <Formula> (98)
C19H34ClNO2

>  <MolWeight> (98)
343.93176

>  <Item Name> (98)
Fingolimod (FTY720)

>  <Catalog Number> (98)
S5002

>  <Synonyms> (98)
Gilenia

>  <Target> (98)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (98)
Hydrochloride

>  <URL> (98)
http://www.selleckchem.com/products/FTY720.html

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4.58

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0

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3

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12

>  <Name> (98)
fty720.cdx

$$$$
Toremifene Citrate.cdx
csChFnd80/12301615382D

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>  <Mol_ID> (99)
765

>  <Formula> (99)
C32H36ClNO8

>  <MolWeight> (99)
598.08314

>  <Item Name> (99)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (99)
S1776

>  <Synonyms> (99)
Fareston, Acapodene

>  <Target> (99)
Others

>  <Form> (99)
Citrate

>  <URL> (99)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (99)
89778-27-8

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1.945

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Toremifene Citrate.cdx

$$$$
Trospium chloride.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (100)
783

>  <Formula> (100)
C25H30ClNO3

>  <MolWeight> (100)
427.9636

>  <Item Name> (100)
Trospium chloride (Sanctura)

>  <Catalog Number> (100)
S2549

>  <Synonyms> (100)
Sanctura

>  <Target> (100)
AChR

>  <Form> (100)
Chloride

>  <URL> (100)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

>  <CAS Number> (100)
10405-02-4

>  <ALogP> (100)
-0.324

>  <HBA_Count> (100)
2

>  <HBD_Count> (100)
0

>  <Num_RotatableBonds> (100)
5

>  <Name> (100)
Trospium chloride.cdx

$$$$
Tolterodine tartrate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (101)
784

>  <Formula> (101)
C26H37NO7

>  <MolWeight> (101)
475.57448

>  <Item Name> (101)
Tolterodine tartrate (Detrol LA)

>  <Catalog Number> (101)
S2550

>  <Synonyms> (101)
Detrol LA, Kabi-2234, PNU-200583E

>  <Target> (101)
AChR

>  <Form> (101)
Tartrate

>  <URL> (101)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

>  <CAS Number> (101)
124937-52-6

>  <ALogP> (101)
0.963

>  <HBA_Count> (101)
2

>  <HBD_Count> (101)
3

>  <Num_RotatableBonds> (101)
10

>  <Name> (101)
Tolterodine tartrate.cdx

$$$$
Clomifene citrate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (102)
786

>  <Formula> (102)
C32H36ClNO8

>  <MolWeight> (102)
598.08314

>  <Item Name> (102)
Clomifene citrate (Serophene)

>  <Catalog Number> (102)
S2561

>  <Synonyms> (102)
Clomid, Serophene, Milophene

>  <Target> (102)
Estrogen/progestogen Receptor

>  <Form> (102)
Citrate

>  <URL> (102)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (102)
50-41-9

>  <ALogP> (102)
2.129

>  <HBA_Count> (102)
4

>  <HBD_Count> (102)
0

>  <Num_RotatableBonds> (102)
14

>  <Name> (102)
Clomifene citrate.cdx

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (103)
790

>  <Formula> (103)
C11H18ClNO3

>  <MolWeight> (103)
247.71852

>  <Item Name> (103)
Isoprenaline hydrochloride

>  <Catalog Number> (103)
S2566

>  <Synonyms> (103)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (103)
Adrenergic Receptor

>  <Form> (103)
Hydrochloride

>  <URL> (103)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

>  <CAS Number> (103)
51-30-9

>  <ALogP> (103)
1.481

>  <HBA_Count> (103)
0

>  <HBD_Count> (103)
4

>  <Num_RotatableBonds> (103)
4

>  <Name> (103)
Isoprenaline hydrochloride.cdx

$$$$
NPS-2143.cdx
csChFnd80/12301615382D

 29 31  0  0  0  0  0  0  0  0999 V2000
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AM1241

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Cannabinoid Receptor

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GABA Receptor

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Ginkgolide A.cdx

$$$$
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S2813

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N/A

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Histamine Receptor

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Maleate

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ADL5859 HCl

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Opioid Receptor

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Hydrochloride

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M  END
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840

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C22H33Cl2N3O3

>  <MolWeight> (112)
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BMY 7378

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S2691

>  <Synonyms> (112)
N/A

>  <Target> (112)
5-HT Receptor

>  <Form> (112)
Dihydrochloride

>  <URL> (112)
http://www.selleckchem.com/products/bmy-7378.html

>  <CAS Number> (112)
21102-95-4

>  <ALogP> (112)
3.384

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0

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BMY7378.cdx

$$$$
BRL15572.cdx
csChFnd80/12301615382D

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>  <Mol_ID> (113)
846

>  <Formula> (113)
C25H29Cl3N2O

>  <MolWeight> (113)
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BRL-15572

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S2677

>  <Synonyms> (113)
N/A

>  <Target> (113)
5-HT Receptor

>  <Form> (113)
Dihydrochloride

>  <URL> (113)
http://www.selleckchem.com/products/brl-15572.html

>  <CAS Number> (113)
193611-72-2

>  <ALogP> (113)
6.123

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0

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1

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6

>  <Name> (113)
BRL15572.cdx

$$$$
JTC801.cdx
csChFnd80/12301615382D

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>  <Mol_ID> (114)
852

>  <Formula> (114)
C26H26ClN3O2

>  <MolWeight> (114)
447.95654

>  <Item Name> (114)
JTC-801

>  <Catalog Number> (114)
S2722

>  <Synonyms> (114)
N/A

>  <Target> (114)
Opioid Receptor

>  <Form> (114)
Hydrochloride

>  <URL> (114)
http://www.selleckchem.com/products/jtc-801.html

>  <CAS Number> (114)
244218-51-7

>  <ALogP> (114)
5.228

>  <HBA_Count> (114)
3

>  <HBD_Count> (114)
2

>  <Num_RotatableBonds> (114)
6

>  <Name> (114)
JTC801.cdx

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (115)
857

>  <Formula> (115)
C14H16ClF2N3S

>  <MolWeight> (115)
331.8117464

>  <Item Name> (115)
Nepicastat hydrochloride

>  <Catalog Number> (115)
S2695

>  <Synonyms> (115)
SYN117

>  <Target> (115)
Hydroxylase

>  <Form> (115)
Hydrochloride

>  <URL> (115)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

>  <CAS Number> (115)
170151-24-3

>  <ALogP> (115)
3.008

>  <HBA_Count> (115)
0

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>  <Name> (115)
Nepicastat hydrochloride.cdx

$$$$
Brompheniramine maleate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (116)
858

>  <Formula> (116)
C20H23BrN2O4

>  <MolWeight> (116)
435.31162

>  <Item Name> (116)
Brompheniramine

>  <Catalog Number> (116)
S2585

>  <Synonyms> (116)
N/A

>  <Target> (116)
Histamine Receptor

>  <Form> (116)
Maleate

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

>  <CAS Number> (116)
980-71-2

>  <ALogP> (116)
0.784

>  <HBA_Count> (116)
3

>  <HBD_Count> (116)
0

>  <Num_RotatableBonds> (116)
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>  <Name> (116)
Brompheniramine maleate.cdx

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (117)
859

>  <Formula> (117)
C24H26N2O4

>  <MolWeight> (117)
406.47424

>  <Item Name> (117)
Carvedilol

>  <Catalog Number> (117)
S1831

>  <Synonyms> (117)
Coreg, Dilatrend

>  <Target> (117)
Adrenergic Receptor

>  <Form> (117)
Free Base

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

>  <CAS Number> (117)
72956-09-3

>  <ALogP> (117)
4.014

>  <HBA_Count> (117)
3

>  <HBD_Count> (117)
3

>  <Num_RotatableBonds> (117)
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>  <Name> (117)
CARVEDILOL (carvedilol).cdx

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/12301615382D

 14 13  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> (118)
861

>  <Formula> (118)
C9H14ClNO2

>  <MolWeight> (118)
203.66596

>  <Item Name> (118)
Phenylephrine hydrochloride

>  <Catalog Number> (118)
S2569

>  <Synonyms> (118)
N/A

>  <Target> (118)
Adrenergic Receptor

>  <Form> (118)
Hydrochloride

>  <URL> (118)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

>  <CAS Number> (118)
61-76-7

>  <ALogP> (118)
0.997

>  <HBA_Count> (118)
0

>  <HBD_Count> (118)
3

>  <Num_RotatableBonds> (118)
3

>  <Name> (118)
Phenylephrine hydrochloride.cdx

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (119)
862

>  <Formula> (119)
C24H34O4

>  <MolWeight> (119)
386.52436

>  <Item Name> (119)
Medroxyprogesterone acetate

>  <Catalog Number> (119)
S2567

>  <Synonyms> (119)
Medroxyprogesterone 17-acetate, MPA

>  <Target> (119)
Estrogen/progestogen Receptor

>  <Form> (119)
Free Base

>  <URL> (119)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

>  <CAS Number> (119)
71-58-9

>  <ALogP> (119)
3.755

>  <HBA_Count> (119)
4

>  <HBD_Count> (119)
0

>  <Num_RotatableBonds> (119)
3

>  <Name> (119)
Medroxyprogesterone acetate.cdx

$$$$
Pramipexole.cdx
csChFnd80/12301615382D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (120)
879

>  <Formula> (120)
C10H17N3S

>  <MolWeight> (120)
211.32708

>  <Item Name> (120)
Pramipexole (Mirapex)

>  <Catalog Number> (120)
S2460

>  <Synonyms> (120)
Mirapexin, Sifrol

>  <Target> (120)
Dopamine Receptor

>  <Form> (120)
Free Base

>  <URL> (120)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

>  <CAS Number> (120)
104632-26-0

>  <ALogP> (120)
1.383

>  <HBA_Count> (120)
1

>  <HBD_Count> (120)
2

>  <Num_RotatableBonds> (120)
3

>  <Name> (120)
Pramipexole.cdx

$$$$
Formoterol fumarate.cdx
csChFnd80/12301615382D

 58 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (121)
887

>  <Formula> (121)
C42H52N4O12

>  <MolWeight> (121)
804.88188

>  <Item Name> (121)
Formoterol hemifumarate

>  <Catalog Number> (121)
S2020

>  <Synonyms> (121)
N/A

>  <Target> (121)
Adrenergic Receptor

>  <Form> (121)
Fumarate

>  <URL> (121)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (121)
43229-80-7

>  <ALogP> (121)
-1.526

>  <HBA_Count> (121)
6

>  <HBD_Count> (121)
8

>  <Num_RotatableBonds> (121)
18

>  <Name> (121)
Formoterol fumarate.cdx

$$$$
Ketotifen fumarate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (122)
888

>  <Formula> (122)
C23H23NO5S

>  <MolWeight> (122)
425.49742

>  <Item Name> (122)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (122)
S2024

>  <Synonyms> (122)
N/A

>  <Target> (122)
Histamine Receptor

>  <Form> (122)
Fumarate

>  <URL> (122)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (122)
34580-14-8

>  <ALogP> (122)
0.772

>  <HBA_Count> (122)
3

>  <HBD_Count> (122)
0

>  <Num_RotatableBonds> (122)
2

>  <Name> (122)
Ketotifen fumarate.cdx

$$$$
RS-127445.cdx
csChFnd80/12301615382D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (123)
893

>  <Formula> (123)
C17H16FN3

>  <MolWeight> (123)
281.3274432

>  <Item Name> (123)
RS-127445

>  <Catalog Number> (123)
S2698

>  <Synonyms> (123)
N/A

>  <Target> (123)
5-HT Receptor

>  <Form> (123)
Free Base

>  <URL> (123)
http://www.selleckchem.com/products/rs-127445.html

>  <CAS Number> (123)
199864-87-4

>  <ALogP> (123)
4.298

>  <HBA_Count> (123)
2

>  <HBD_Count> (123)
1

>  <Num_RotatableBonds> (123)
2

>  <Name> (123)
RS-127445.cdx

$$$$
Urapidil hydrochloride.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (124)
896

>  <Formula> (124)
C20H30ClN5O3

>  <MolWeight> (124)
423.9369

>  <Item Name> (124)
Urapidil hydrochloride

>  <Catalog Number> (124)
S2025

>  <Synonyms> (124)
N/A

>  <Target> (124)
5-HT Receptor

>  <Form> (124)
Hydrochloride

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

>  <CAS Number> (124)
64887-14-5

>  <ALogP> (124)
1.808

>  <HBA_Count> (124)
3

>  <HBD_Count> (124)
1

>  <Num_RotatableBonds> (124)
7

>  <Name> (124)
Urapidil hydrochloride.cdx

$$$$
Phentolamine mesilate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (125)
904

>  <Formula> (125)
C18H23N3O4S

>  <MolWeight> (125)
377.45792

>  <Item Name> (125)
Phentolamine Mesylate

>  <Catalog Number> (125)
S2038

>  <Synonyms> (125)
Regitine

>  <Target> (125)
adrenergic receptor

>  <Form> (125)
Mesylate

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

>  <CAS Number> (125)
65-28-1

>  <ALogP> (125)
2.555

>  <HBA_Count> (125)
1

>  <HBD_Count> (125)
2

>  <Num_RotatableBonds> (125)
4

>  <Name> (125)
Phentolamine mesilate.cdx

$$$$
Scopine.cdx
csChFnd80/12301615382D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (126)
934

>  <Formula> (126)
C8H13NO2

>  <MolWeight> (126)
155.19432

>  <Item Name> (126)
Scopine

>  <Catalog Number> (126)
S2545

>  <Synonyms> (126)
N/A

>  <Target> (126)
Others

>  <Form> (126)
Free Base

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

>  <CAS Number> (126)
498-45-3

>  <ALogP> (126)
-0.627

>  <HBA_Count> (126)
1

>  <HBD_Count> (126)
1

>  <Num_RotatableBonds> (126)
0

>  <Name> (126)
Scopine.cdx

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/12301615382D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (127)
937

>  <Formula> (127)
C21H22ClN

>  <MolWeight> (127)
323.85908

>  <Item Name> (127)
Cyproheptadine hydrochloride (Periactin)

>  <Catalog Number> (127)
S2044

>  <Synonyms> (127)
N/A

>  <Target> (127)
Histamine Receptor

>  <Form> (127)
Hydrochloride

>  <URL> (127)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

>  <CAS Number> (127)
969-33-5

>  <ALogP> (127)
4.744

>  <HBA_Count> (127)
0

>  <HBD_Count> (127)
0

>  <Num_RotatableBonds> (127)
0

>  <Name> (127)
Cyproheptadine hydrochloride.cdx

$$$$
Memantine HCl.cdx
csChFnd80/12301615382D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (128)
943

>  <Formula> (128)
C12H22ClN

>  <MolWeight> (128)
215.76278

>  <Item Name> (128)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (128)
S2043

>  <Synonyms> (128)
N/A

>  <Target> (128)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (128)
Hydrochloride

>  <URL> (128)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (128)
41100-52-1

>  <ALogP> (128)
2.289

>  <HBA_Count> (128)
0

>  <HBD_Count> (128)
1

>  <Num_RotatableBonds> (128)
0

>  <Name> (128)
Memantine HCl.cdx

$$$$
Metoprolol tartrate.cdx
csChFnd80/12301615382D

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Metoprolol tartrate

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S1856

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N/A

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Adrenergic Receptor

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Tartrate

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http://www.selleckchem.com/products/metoprolol-tartrate.html

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392-17-7

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C24H31NO8

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Orphenadrine citrate (Norflex)

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S2054

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N/A

>  <Target> (130)
AChR

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Citrate

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4682-36-4

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Orphenadrine citrate.cdx

$$$$
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956

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C7H16ClNO2

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Acetylcholine chloride

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Chloride

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60-31-1

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N/A

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SGLT

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Free Base

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842133-18-0

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Canagliflozin.cdx

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Cannabinoid Receptor

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N/A

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Cannabinoid Receptor

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Free Base

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168273-06-1

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Rimonabant.cdx

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1012

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C17H17F2NO2

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VU 0357121
VU 0357121
VU 0357121

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N/A

>  <Target> (135)
GluR

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Free Base

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433967-28-3

>  <ALogP> (135)
4.338

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VU 0357121.cdx

$$$$
Synephrine hydrochloride.cdx
csChFnd80/12301615382D

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1015

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C9H14ClNO2

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Synephrine HCl

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S2438

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Others

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5985-28-4

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Synephrine hydrochloride.cdx

$$$$
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csChFnd80/12301615382D

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C14H22N2O

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Alphacaine, Xylocaine, lignocaine

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Histamine Receptor

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Free Base

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137-58-6

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ALPHACAINE (lidocaine).cdx

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1049

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C19H24BrNO5S2

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Tiotropium Bromide hydrate

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S2547

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N/A

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AChR

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Hydrate

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M  END
>  <Mol_ID> (139)
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C20H17F2N3O2

>  <MolWeight> (139)
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ADX-47273

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S2690

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N/A

>  <Target> (139)
GluR

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Free Base

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http://www.selleckchem.com/products/adx-47273.html

>  <CAS Number> (139)
851881-60-2

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3.577

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ADX47273.cdx

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (140)
1052

>  <Formula> (140)
C18H30ClNO3

>  <MolWeight> (140)
343.8887

>  <Item Name> (140)
Betaxolol hydrochloride (Betoptic)

>  <Catalog Number> (140)
S1827

>  <Synonyms> (140)
Lokren ,Kerlone

>  <Target> (140)
Adrenergic Receptor

>  <Form> (140)
Hydrochloride

>  <URL> (140)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

>  <CAS Number> (140)
63659-19-8

>  <ALogP> (140)
2.959

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Betaxolol hydrochloride.cdx

$$$$
Estradiol Valerate.cdx
csChFnd80/12301615382D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (141)
1059

>  <Formula> (141)
C23H32O3

>  <MolWeight> (141)
356.49838

>  <Item Name> (141)
Estradiol valerate

>  <Catalog Number> (141)
S3149

>  <Synonyms> (141)
N/A

>  <Target> (141)
Estrogen/progestogen Receptor

>  <Form> (141)
Free Base

>  <URL> (141)
http://www.selleckchem.com/products/estradiol-valerate.html

>  <CAS Number> (141)
979-32-8

>  <ALogP> (141)
5.796

>  <HBA_Count> (141)
2

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1

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5

>  <Name> (141)
Estradiol Valerate.cdx

$$$$
Benztropine mesylate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (142)
1066

>  <Formula> (142)
C22H29NO4S

>  <MolWeight> (142)
403.53496

>  <Item Name> (142)
Benztropine mesylate

>  <Catalog Number> (142)
S3163

>  <Synonyms> (142)
N/A

>  <Target> (142)
Histamine Receptor

>  <Form> (142)
Mesylate

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

>  <CAS Number> (142)
132-17-2

>  <ALogP> (142)
3.461

>  <HBA_Count> (142)
1

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0

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>  <Name> (142)
Benztropine mesylate.cdx

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/12301615382D

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 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 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> (143)
1070

>  <Formula> (143)
C22H27BrN2O2S

>  <MolWeight> (143)
463.43098

>  <Item Name> (143)
Eletriptan HBr

>  <Catalog Number> (143)
S3180

>  <Synonyms> (143)
N/A

>  <Target> (143)
5-HT Receptor

>  <Form> (143)
HBr

>  <URL> (143)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

>  <CAS Number> (143)
177834-92-3

>  <ALogP> (143)
4.929

>  <HBA_Count> (143)
2

>  <HBD_Count> (143)
1

>  <Num_RotatableBonds> (143)
6

>  <Name> (143)
Eletriptan hydrobromide.cdx

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/12301615382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (144)
1075

>  <Formula> (144)
C9H12ClNO3

>  <MolWeight> (144)
217.64948

>  <Item Name> (144)
Adrenalone HCl

>  <Catalog Number> (144)
S3185

>  <Synonyms> (144)
N/A

>  <Target> (144)
Adrenergic Receptor

>  <Form> (144)
HCl

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

>  <CAS Number> (144)
62-13-5

>  <ALogP> (144)
0.938

>  <HBA_Count> (144)
1

>  <HBD_Count> (144)
3

>  <Num_RotatableBonds> (144)
3

>  <Name> (144)
Adrenalone hydrochloride.cdx

$$$$
Xylazine HCl.cdx
csChFnd80/12301615382D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    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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 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
>  <Mol_ID> (145)
1082

>  <Formula> (145)
C12H17ClN2S

>  <MolWeight> (145)
256.79478

>  <Item Name> (145)
Xylazine HCl

>  <Catalog Number> (145)
S2516

>  <Synonyms> (145)
N/A

>  <Target> (145)
Adrenergic Receptor

>  <Form> (145)
Hydrochloride

>  <URL> (145)
http://www.selleckchem.com/products/Xylazine(Rompun).html

>  <CAS Number> (145)
23076-35-9

>  <ALogP> (145)
3.647

>  <HBA_Count> (145)
1

>  <HBD_Count> (145)
1

>  <Num_RotatableBonds> (145)
2

>  <Name> (145)
Xylazine HCl.cdx

$$$$
Fexofenadine HCl.cdx
csChFnd80/12301615382D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   14.5198    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  8  1  0  0  0  0
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 20  9  1  0  0  0  0
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 31 25  1  0  0  0  0
 29 32  1  0  0  0  0
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 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (146)
1084

>  <Formula> (146)
C32H40ClNO4

>  <MolWeight> (146)
538.1173

>  <Item Name> (146)
Fexofenadine HCl

>  <Catalog Number> (146)
S3208

>  <Synonyms> (146)
N/A

>  <Target> (146)
Histamine Receptor

>  <Form> (146)
HCl

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

>  <CAS Number> (146)
153439-40-8

>  <ALogP> (146)
2.989

>  <HBA_Count> (146)
1

>  <HBD_Count> (146)
1

>  <Num_RotatableBonds> (146)
10

>  <Name> (146)
Fexofenadine HCl.cdx

$$$$
BML-190.cdx
csChFnd80/12301615382D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.0569    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8822    0.0000    0.0000 O   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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 10 11  2  0  0  0  0
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 21 28  2  0  0  0  0
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  2 11  1  0  0  0  0
  1 30  2  0  0  0  0
M  END
>  <Mol_ID> (147)
1094

>  <Formula> (147)
C23H23ClN2O4

>  <MolWeight> (147)
426.89272

>  <Item Name> (147)
BML-190

>  <Catalog Number> (147)
S2854

>  <Synonyms> (147)
Indomethacin Morpholinylamide

>  <Target> (147)
Cannabinoid Receptor

>  <Form> (147)
Free Base

>  <URL> (147)
http://www.selleckchem.com/products/bml-190.html

>  <CAS Number> (147)
2854-32-2

>  <ALogP> (147)
3.707

>  <HBA_Count> (147)
4

>  <HBD_Count> (147)
0

>  <Num_RotatableBonds> (147)
4

>  <Name> (147)
BML-190.cdx

$$$$
Equol.cdx
csChFnd80/12301615382D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (148)
1096

>  <Formula> (148)
C15H14O3

>  <MolWeight> (148)
242.26986

>  <Item Name> (148)
Equol

>  <Catalog Number> (148)
S2450

>  <Synonyms> (148)
N/A

>  <Target> (148)
Estrogen/progestogen Receptor

>  <Form> (148)
Free Base

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

>  <CAS Number> (148)
531-95-3

>  <ALogP> (148)
3.211

>  <HBA_Count> (148)
1

>  <HBD_Count> (148)
2

>  <Num_RotatableBonds> (148)
1

>  <Name> (148)
Equol.cdx

$$$$
SB-269970 HCl.cdx
csChFnd80/12301615382D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.6000    8.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015    7.6266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7544    8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4229    9.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.8304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000   10.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    2.0995    0.0000 Cl  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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 12 13  1  0  0  0  0
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 11 14  1  0  0  0  0
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  2  6  1  6  0  0  0
 15 16  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 15 18  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (149)
1097

>  <Formula> (149)
C18H29ClN2O3S

>  <MolWeight> (149)
388.95246

>  <Item Name> (149)
SB-269970 HCl

>  <Catalog Number> (149)
S2849

>  <Synonyms> (149)
N/A

>  <Target> (149)
5-HT Receptor

>  <Form> (149)
HCl

>  <URL> (149)
http://www.selleckchem.com/products/sb-269970-hcl.html

>  <CAS Number> (149)
261901-57-9

>  <ALogP> (149)
2.946

>  <HBA_Count> (149)
2

>  <HBD_Count> (149)
1

>  <Num_RotatableBonds> (149)
5

>  <Name> (149)
SB-269970 HCl.cdx

$$$$
AM251.cdx
csChFnd80/12301615382D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5733    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    0.5069    0.0000 Cl  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
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  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
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  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
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 16 21  2  0  0  0  0
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  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (150)
1098

>  <Formula> (150)
C22H21Cl2IN4O

>  <MolWeight> (150)
555.23881

>  <Item Name> (150)
AM251

>  <Catalog Number> (150)
S2819

>  <Synonyms> (150)
N/A

>  <Target> (150)
Cannabinoid Receptor

>  <Form> (150)
Free Base

>  <URL> (150)
http://www.selleckchem.com/products/am251.html

>  <CAS Number> (150)
183232-66-8

>  <ALogP> (150)
6.527

>  <HBA_Count> (150)
2

>  <HBD_Count> (150)
1

>  <Num_RotatableBonds> (150)
4

>  <Name> (150)
AM251.cdx

$$$$
Otilonium Bromide.cdx
csChFnd80/12301615382D

 36 36  0  0  0  0  0  0  0  0999 V2000
   20.6114    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (151)
1100

>  <Formula> (151)
C29H43BrN2O4

>  <MolWeight> (151)
563.56672

>  <Item Name> (151)
Otilonium Bromide

>  <Catalog Number> (151)
S3047

>  <Synonyms> (151)
N/A

>  <Target> (151)
AChR

>  <Form> (151)
Free Base

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

>  <CAS Number> (151)
26095-59-0

>  <ALogP> (151)
2.67

>  <HBA_Count> (151)
4

>  <HBD_Count> (151)
1

>  <Num_RotatableBonds> (151)
17

>  <Name> (151)
Otilonium Bromide.cdx

$$$$
Bosentan hydrate.cdx
csChFnd80/12301615382D

 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
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M  END
>  <Mol_ID> (152)
1106

>  <Formula> (152)
C27H31N5O7S

>  <MolWeight> (152)
569.62934

>  <Item Name> (152)
Bosentan Hydrate

>  <Catalog Number> (152)
S3051

>  <Synonyms> (152)
N/A

>  <Target> (152)
ETA Receptor

>  <Form> (152)
Hydrate

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

>  <CAS Number> (152)
157212-55-0

>  <ALogP> (152)
3.741

>  <HBA_Count> (152)
9

>  <HBD_Count> (152)
2

>  <Num_RotatableBonds> (152)
11

>  <Name> (152)
Bosentan hydrate.cdx

$$$$
VUF 10166.cdx
csChFnd80/12301615382D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (153)
1108

>  <Formula> (153)
C13H15ClN4

>  <MolWeight> (153)
262.738

>  <Item Name> (153)
VUF 10166

>  <Catalog Number> (153)
S2865

>  <Synonyms> (153)
N/A

>  <Target> (153)
5-HT Receptor

>  <Form> (153)
Free Base

>  <URL> (153)
http://www.selleckchem.com/products/vuf-10166.html

>  <CAS Number> (153)
155584-74-0

>  <ALogP> (153)
2.826

>  <HBA_Count> (153)
2

>  <HBD_Count> (153)
0

>  <Num_RotatableBonds> (153)
1

>  <Name> (153)
VUF 10166.cdx

$$$$
Solifenacin succinate.cdx
csChFnd80/12301615382D

 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
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   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (154)
1111

>  <Formula> (154)
C27H32N2O6

>  <MolWeight> (154)
480.55278

>  <Item Name> (154)
Solifenacin succinate

>  <Catalog Number> (154)
S3048

>  <Synonyms> (154)
N/A

>  <Target> (154)
AChR

>  <Form> (154)
Succinate

>  <URL> (154)
http://www.selleckchem.com/products/solifenacin-succinate.html

>  <CAS Number> (154)
242478-38-2

>  <ALogP> (154)
0.635

>  <HBA_Count> (154)
4

>  <HBD_Count> (154)
0

>  <Num_RotatableBonds> (154)
6

>  <Name> (154)
Solifenacin succinate.cdx

$$$$
Forskolin.cdx
csChFnd80/12301615382D

 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
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (155)
1112

>  <Formula> (155)
C22H34O7

>  <MolWeight> (155)
410.50116

>  <Item Name> (155)
Forskolin

>  <Catalog Number> (155)
S2449

>  <Synonyms> (155)
Coleonol

>  <Target> (155)
cAMP

>  <Form> (155)
Free Base

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

>  <CAS Number> (155)
66575-29-9

>  <ALogP> (155)
0.837

>  <HBA_Count> (155)
4

>  <HBD_Count> (155)
2

>  <Num_RotatableBonds> (155)
3

>  <Name> (155)
Forskolin.cdx

$$$$
Epinephrine HCl.cdx
csChFnd80/12301615382D

 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
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  1  6  2  0  0  0  0
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 11 12  1  0  0  0  0
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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (156)
1116

>  <Formula> (156)
C9H14ClNO3

>  <MolWeight> (156)
219.66536

>  <Item Name> (156)
Epinephrine HCl (Adrenaline)

>  <Catalog Number> (156)
S3061

>  <Synonyms> (156)
N/A

>  <Target> (156)
Adrenergic Receptor

>  <Form> (156)
HCl

>  <URL> (156)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

>  <CAS Number> (156)
55-31-2

>  <ALogP> (156)
0.754

>  <HBA_Count> (156)
0

>  <HBD_Count> (156)
4

>  <Num_RotatableBonds> (156)
3

>  <Name> (156)
Epinephrine HCl.cdx

$$$$
Naloxone HCL.cdx
csChFnd80/12301615382D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    5.9099    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.6088    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  1  2  0  0  0  0
  2  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  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14  1  1  0  0  0  0
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  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
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 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> (157)
1119

>  <Formula> (157)
C19H22ClNO4

>  <MolWeight> (157)
363.83528

>  <Item Name> (157)
Naloxone HCl

>  <Catalog Number> (157)
S3066

>  <Synonyms> (157)
N/A

>  <Target> (157)
Opioid Receptor

>  <Form> (157)
HCl

>  <URL> (157)
http://www.selleckchem.com/products/naloxone-hcl.html

>  <CAS Number> (157)
357-08-4

>  <ALogP> (157)
1.835

>  <HBA_Count> (157)
2

>  <HBD_Count> (157)
1

>  <Num_RotatableBonds> (157)
2

>  <Name> (157)
Naloxone HCL.cdx

$$$$
Dexmedetomidine.cdx
csChFnd80/12301615382D

 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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    0.9368    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (158)
1122

>  <Formula> (158)
C13H16N2

>  <MolWeight> (158)
200.27954

>  <Item Name> (158)
Dexmedetomidine

>  <Catalog Number> (158)
S3075

>  <Synonyms> (158)
N/A

>  <Target> (158)
Adrenergic Receptor

>  <Form> (158)
Free Base

>  <URL> (158)
http://www.selleckchem.com/products/dexmedetomidine.html

>  <CAS Number> (158)
113775-47-6

>  <ALogP> (158)
2.996

>  <HBA_Count> (158)
1

>  <HBD_Count> (158)
1

>  <Num_RotatableBonds> (158)
2

>  <Name> (158)
Dexmedetomidine.cdx

$$$$
MRS 2578.cdx
csChFnd80/12301615382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0513    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    4.8969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9599    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3172    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9599    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
 12  1  2  0  0  0  0
 17  1  1  0  0  0  0
  2 18  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3  8  2  0  0  0  0
  9  3  2  0  0  0  0
  4  7  2  0  0  0  0
 10  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
 15 13  2  0  0  0  0
 23 13  1  0  0  0  0
 16 14  2  0  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 28 17  1  0  0  0  0
 18 27  1  0  0  0  0
 26 19  2  0  0  0  0
 25 20  2  0  0  0  0
 21 23  2  0  0  0  0
 26 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 27 29  1  0  0  0  0
 30 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (159)
1130

>  <Formula> (159)
C20H20N6S4

>  <MolWeight> (159)
472.673

>  <Item Name> (159)
MRS 2578

>  <Catalog Number> (159)
S2855

>  <Synonyms> (159)
N/A

>  <Target> (159)
P2 Receptor

>  <Form> (159)
Free Base

>  <URL> (159)
http://www.selleckchem.com/products/mrs-2578.html

>  <CAS Number> (159)
711019-86-2

>  <ALogP> (159)
7.004

>  <HBA_Count> (159)
2

>  <HBD_Count> (159)
4

>  <Num_RotatableBonds> (159)
13

>  <Name> (159)
MRS 2578.cdx

$$$$
Rupatadine fumarate.cdx
csChFnd80/12301615382D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4780    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639   10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132    5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    7.3525    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
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  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  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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 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 22 24  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 14 30  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
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (160)
1132

>  <Formula> (160)
C30H30ClN3O4

>  <MolWeight> (160)
532.0299

>  <Item Name> (160)
Rupatadine Fumarate

>  <Catalog Number> (160)
S3052

>  <Synonyms> (160)
N/A

>  <Target> (160)
Histamine Receptor

>  <Form> (160)
Fumarate

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

>  <CAS Number> (160)
182349-12-8

>  <ALogP> (160)
2.672

>  <HBA_Count> (160)
4

>  <HBD_Count> (160)
0

>  <Num_RotatableBonds> (160)
4

>  <Name> (160)
Rupatadine fumarate.cdx

$$$$
VU 0364770.cdx
csChFnd80/12301615382D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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GluR

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>  <MolWeight> (162)
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>  <Item Name> (162)
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>  <Catalog Number> (162)
S2857

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C13737

>  <Target> (162)
NMDA

>  <Form> (162)
maleate

>  <URL> (162)
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121917-57-5

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(-)-MK 801 maleate.cdx

$$$$
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csChFnd80/12301615382D

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1142

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C16H32Br2N2

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>  <Synonyms> (163)
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>  <Target> (163)
5-HT Receptor

>  <Form> (163)
DihydrobroMide

>  <URL> (163)
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>  <CAS Number> (163)
162831-31-4

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IEM 1754 dihydrobroMide.cdx

$$$$
Indacaterol Maleate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (166)
1155

>  <Formula> (166)
C19H19N3O2S

>  <MolWeight> (166)
353.43806

>  <Item Name> (166)
SB-742457

>  <Catalog Number> (166)
S2894

>  <Synonyms> (166)
GSK-742457

>  <Target> (166)
5-HT Receptor

>  <Form> (166)
Free Base

>  <URL> (166)
http://www.selleckchem.com/products/sb-742457.html

>  <CAS Number> (166)
607742-69-8

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2.702

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3

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SB 742457.cdx

$$$$
JNJ7777120.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (167)
1162

>  <Formula> (167)
C14H16ClN3O

>  <MolWeight> (167)
277.74934

>  <Item Name> (167)
JNJ-7777120

>  <Catalog Number> (167)
S2905

>  <Synonyms> (167)
JNJ 7777120

>  <Target> (167)
Histamine Receptor

>  <Form> (167)
Free Base

>  <URL> (167)
http://www.selleckchem.com/products/jnj-7777120.html

>  <CAS Number> (167)
459168-41-3

>  <ALogP> (167)
2.45

>  <HBA_Count> (167)
1

>  <HBD_Count> (167)
1

>  <Num_RotatableBonds> (167)
1

>  <Name> (167)
JNJ7777120.cdx

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/12301615382D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (168)
1164

>  <Formula> (168)
C23H27Cl2N3O2

>  <MolWeight> (168)
448.38538

>  <Item Name> (168)
Aripiprazole (Abilify)

>  <Catalog Number> (168)
S1975

>  <Synonyms> (168)
N/A

>  <Target> (168)
5-HT Receptor

>  <Form> (168)
Free Base

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

>  <CAS Number> (168)
129722-12-9

>  <ALogP> (168)
4.998

>  <HBA_Count> (168)
2

>  <HBD_Count> (168)
1

>  <Num_RotatableBonds> (168)
7

>  <Name> (168)
ABILIFY (aripiprazole).cdx

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/12301615382D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (169)
1165

>  <Formula> (169)
C18H20ClNOS

>  <MolWeight> (169)
333.8755

>  <Item Name> (169)
Duloxetine HCl (Cymbalta)

>  <Catalog Number> (169)
S2084

>  <Synonyms> (169)
N/A

>  <Target> (169)
5-HT Receptor

>  <Form> (169)
HCl

>  <URL> (169)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

>  <CAS Number> (169)
136434-34-9

>  <ALogP> (169)
4.228

>  <HBA_Count> (169)
1

>  <HBD_Count> (169)
1

>  <Num_RotatableBonds> (169)
6

>  <Name> (169)
Duloxetine hydrochloride.cdx

$$$$
Almotriptan malate.cdx
csChFnd80/12301615382D

 32 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (170)
1166

>  <Formula> (170)
C21H31N3O7S

>  <MolWeight> (170)
469.55174

>  <Item Name> (170)
Almotriptan malate (Axert)

>  <Catalog Number> (170)
S2096

>  <Synonyms> (170)
N/A

>  <Target> (170)
5-HT Receptor

>  <Form> (170)
Malate

>  <URL> (170)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (170)
181183-52-8

>  <ALogP> (170)
-1.943

>  <HBA_Count> (170)
4

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2

>  <Num_RotatableBonds> (170)
9

>  <Name> (170)
Almotriptan malate.cdx

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/12301615382D

 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
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 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (171)
1167

>  <Formula> (171)
C19H21ClFNO3

>  <MolWeight> (171)
365.8263432

>  <Item Name> (171)
Paroxetine HCl

>  <Catalog Number> (171)
S3005

>  <Synonyms> (171)
N/A

>  <Target> (171)
5-HT Receptor

>  <Form> (171)
HCl

>  <URL> (171)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (171)
78246-49-8

>  <ALogP> (171)
3.611

>  <HBA_Count> (171)
3

>  <HBD_Count> (171)
1

>  <Num_RotatableBonds> (171)
4

>  <Name> (171)
Paroxetine hydrochloride.cdx

$$$$
Terazosin hydrochloride.cdx
csChFnd80/12301615382D

 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
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (172)
1168

>  <Formula> (172)
C19H30ClN5O6

>  <MolWeight> (172)
459.9244

>  <Item Name> (172)
Terazosin HCl (Hytrin)

>  <Catalog Number> (172)
S2059

>  <Synonyms> (172)
N/A

>  <Target> (172)
Adrenergic Receptor

>  <Form> (172)
HCl

>  <URL> (172)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

>  <CAS Number> (172)
70024-40-7

>  <ALogP> (172)
1.348

>  <HBA_Count> (172)
6

>  <HBD_Count> (172)
1

>  <Num_RotatableBonds> (172)
4

>  <Name> (172)
Terazosin hydrochloride.cdx

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/12301615382D

 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
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 12  3  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> (173)
1169

>  <Formula> (173)
C27H37ClN2O5

>  <MolWeight> (173)
505.04608

>  <Item Name> (173)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (173)
S2086

>  <Synonyms> (173)
N/A

>  <Target> (173)
Adrenergic Receptor

>  <Form> (173)
HCl

>  <URL> (173)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (173)
148849-67-6

>  <ALogP> (173)
3.753

>  <HBA_Count> (173)
5

>  <HBD_Count> (173)
0

>  <Num_RotatableBonds> (173)
10

>  <Name> (173)
Ivabradine hydrocloride.cdx

$$$$
Betaxolol.cdx
csChFnd80/12301615382D

 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
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 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (174)
1170

>  <Formula> (174)
C18H29NO3

>  <MolWeight> (174)
307.42776

>  <Item Name> (174)
Betaxolol (Betoptic)

>  <Catalog Number> (174)
S2091

>  <Synonyms> (174)
N/A

>  <Target> (174)
Adrenergic Receptor

>  <Form> (174)
Free Base

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

>  <CAS Number> (174)
659-18-7

>  <ALogP> (174)
2.577

>  <HBA_Count> (174)
2

>  <HBD_Count> (174)
2

>  <Num_RotatableBonds> (174)
11

>  <Name> (174)
Betaxolol.cdx

$$$$
Detomidine hydrochloride.cdx
csChFnd80/12301615382D

 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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M  END
>  <Mol_ID> (175)
1171

>  <Formula> (175)
C12H15ClN2

>  <MolWeight> (175)
222.7139

>  <Item Name> (175)
Detomidine HCl

>  <Catalog Number> (175)
S2092

>  <Synonyms> (175)
N/A

>  <Target> (175)
Adrenergic Receptor

>  <Form> (175)
HCl

>  <URL> (175)
http://www.selleckchem.com/products/detomidine-hcl.html

>  <CAS Number> (175)
90038-01-0

>  <ALogP> (175)
3.053

>  <HBA_Count> (175)
1

>  <HBD_Count> (175)
1

>  <Num_RotatableBonds> (175)
2

>  <Name> (175)
Detomidine hydrochloride.cdx

$$$$
Cisatracurium besylate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (176)
1172

>  <Formula> (176)
C65H82N2O18S2

>  <MolWeight> (176)
1243.47918

>  <Item Name> (176)
Cisatracurium besylate (Nimbex)

>  <Catalog Number> (176)
S2113

>  <Synonyms> (176)
N/A

>  <Target> (176)
Adrenergic Receptor

>  <Form> (176)
Besylate

>  <URL> (176)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

>  <CAS Number> (176)
96946-42-8

>  <ALogP> (176)
3.646

>  <HBA_Count> (176)
12

>  <HBD_Count> (176)
0

>  <Num_RotatableBonds> (176)
28

>  <Name> (176)
Cisatracurium besylate.cdx

$$$$
Levosulpiride.cdx
csChFnd80/12301615382D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (177)
1173

>  <Formula> (177)
C15H23N3O4S

>  <MolWeight> (177)
341.42582

>  <Item Name> (177)
Levosulpiride (Levogastrol)

>  <Catalog Number> (177)
S2104

>  <Synonyms> (177)
N/A

>  <Target> (177)
Dopamine Receptor

>  <Form> (177)
Free Base

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

>  <CAS Number> (177)
23672-07-3

>  <ALogP> (177)
0.704

>  <HBA_Count> (177)
4

>  <HBD_Count> (177)
2

>  <Num_RotatableBonds> (177)
6

>  <Name> (177)
Levosulpiride.cdx

$$$$
Trimebutine.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (178)
1174

>  <Formula> (178)
C22H29NO5

>  <MolWeight> (178)
387.46936

>  <Item Name> (178)
Trimebutine

>  <Catalog Number> (178)
S2085

>  <Synonyms> (178)
N/A

>  <Target> (178)
Opioid Receptor

>  <Form> (178)
Free Base

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

>  <CAS Number> (178)
39133-31-8

>  <ALogP> (178)
4.115

>  <HBA_Count> (178)
5

>  <HBD_Count> (178)
0

>  <Num_RotatableBonds> (178)
10

>  <Name> (178)
Trimebutine.cdx

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (179)
1175

>  <Formula> (179)
C20H24ClNO4

>  <MolWeight> (179)
377.86186

>  <Item Name> (179)
Naltrexone HCl

>  <Catalog Number> (179)
S2103

>  <Synonyms> (179)
N/A

>  <Target> (179)
Opioid Receptor

>  <Form> (179)
HCl

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

>  <CAS Number> (179)
16676-29-2

>  <ALogP> (179)
2.039

>  <HBA_Count> (179)
2

>  <HBD_Count> (179)
1

>  <Num_RotatableBonds> (179)
2

>  <Name> (179)
Naltrexone hydrochloride.cdx

$$$$
WZ 811.cdx
csChFnd80/12301615382D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (180)
1184

>  <Formula> (180)
C18H18N4

>  <MolWeight> (180)
290.36232

>  <Item Name> (180)
WZ 811

>  <Catalog Number> (180)
S2912

>  <Synonyms> (180)
N/A

>  <Target> (180)
CXCR

>  <Form> (180)
Free Base

>  <URL> (180)
http://www.selleckchem.com/products/wz-811.html

>  <CAS Number> (180)
55778-02-4

>  <ALogP> (180)
3.391

>  <HBA_Count> (180)
2

>  <HBD_Count> (180)
2

>  <Num_RotatableBonds> (180)
6

>  <Name> (180)
WZ 811.cdx

$$$$
Fluvoxamine maleate.cdx
csChFnd80/12301615382D

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>  <Mol_ID> (181)
1193

>  <Formula> (181)
C19H25F3N2O6

>  <MolWeight> (181)
434.4068096

>  <Item Name> (181)
Fluvoxamine maleate

>  <Catalog Number> (181)
S1336

>  <Synonyms> (181)
Luvox

>  <Target> (181)
5-HT Receptor

>  <Form> (181)
Maleate

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

>  <CAS Number> (181)
61718-82-9

>  <ALogP> (181)
0.111

>  <HBA_Count> (181)
5

>  <HBD_Count> (181)
1

>  <Num_RotatableBonds> (181)
12

>  <Name> (181)
Fluvoxamine maleate.cdx

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (182)
1200

>  <Formula> (182)
C9H9Cl2N5S

>  <MolWeight> (182)
290.17226

>  <Item Name> (182)
Tizanidine HCl

>  <Catalog Number> (182)
S1437

>  <Synonyms> (182)
Zanaflex, Sirdalud

>  <Target> (182)
Adrenergic Receptor

>  <Form> (182)
HCl

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

>  <CAS Number> (182)
64461-82-1

>  <ALogP> (182)
2.199

>  <HBA_Count> (182)
3

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2

>  <Num_RotatableBonds> (182)
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>  <Name> (182)
Tizanidine hydrochloride.cdx

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/12301615382D

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M  END
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1205

>  <Formula> (183)
C19H29ClN2O4

>  <MolWeight> (183)
384.89756

>  <Item Name> (183)
Roxatidine acetate HCl

>  <Catalog Number> (183)
S1880

>  <Synonyms> (183)
N/A

>  <Target> (183)
Histamine Receptor

>  <Form> (183)
HCl

>  <URL> (183)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

>  <CAS Number> (183)
93793-83-0

>  <ALogP> (183)
2.148

>  <HBA_Count> (183)
4

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1

>  <Num_RotatableBonds> (183)
10

>  <Name> (183)
Roxatidine acetate hydrochloride.cdx

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (184)
1208

>  <Formula> (184)
C17H20N2O2

>  <MolWeight> (184)
284.3529

>  <Item Name> (184)
Tropicamide

>  <Catalog Number> (184)
S1913

>  <Synonyms> (184)
N/A

>  <Target> (184)
AChR

>  <Form> (184)
Free Base

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

>  <CAS Number> (184)
1508-75-4

>  <ALogP> (184)
1.432

>  <HBA_Count> (184)
2

>  <HBD_Count> (184)
1

>  <Num_RotatableBonds> (184)
6

>  <Name> (184)
MYDRIACYL (tropicamide).cdx

$$$$
Lafutidine.cdx
csChFnd80/12301615382D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (185)
1221

>  <Formula> (185)
C22H29N3O4S

>  <MolWeight> (185)
431.54836

>  <Item Name> (185)
Lafutidine

>  <Catalog Number> (185)
S2065

>  <Synonyms> (185)
N/A

>  <Target> (185)
Histamine Receptor

>  <Form> (185)
Free Base

>  <URL> (185)
http://www.selleckchem.com/products/lafutidine.html

>  <CAS Number> (185)
118288-08-7

>  <ALogP> (185)
1.987

>  <HBA_Count> (185)
5

>  <HBD_Count> (185)
1

>  <Num_RotatableBonds> (185)
11

>  <Name> (185)
Lafutidine.cdx

$$$$
Famotidine.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (186)
1227

>  <Formula> (186)
C8H15N7O2S3

>  <MolWeight> (186)
337.4454

>  <Item Name> (186)
Famotidine (Pepcid)

>  <Catalog Number> (186)
S2078

>  <Synonyms> (186)
N/A

>  <Target> (186)
Histamine Receptor

>  <Form> (186)
Free Base

>  <URL> (186)
http://www.selleckchem.com/products/famotidine-pepcid.html

>  <CAS Number> (186)
76824-35-6

>  <ALogP> (186)
-1.328

>  <HBA_Count> (186)
3

>  <HBD_Count> (186)
4

>  <Num_RotatableBonds> (186)
9

>  <Name> (186)
Famotidine.cdx

$$$$
Rivastigmine tartrate.cdx
csChFnd80/12301615382D

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 19 20  1  0  0  0  0
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 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (187)
1231

>  <Formula> (187)
C18H28N2O8

>  <MolWeight> (187)
400.42352

>  <Item Name> (187)
Rivastigmine tartrate (Exelon)

>  <Catalog Number> (187)
S2087

>  <Synonyms> (187)
N/A

>  <Target> (187)
AChR

>  <Form> (187)
Tartrate

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

>  <CAS Number> (187)
129101-54-8

>  <ALogP> (187)
-2.099

>  <HBA_Count> (187)
4

>  <HBD_Count> (187)
2

>  <Num_RotatableBonds> (187)
8

>  <Name> (187)
Rivastigmine tartrate.cdx

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/12301615382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (188)
1248

>  <Formula> (188)
C18H23Cl2NO

>  <MolWeight> (188)
340.28732

>  <Item Name> (188)
Phenoxybenzamine HCl

>  <Catalog Number> (188)
S2499

>  <Synonyms> (188)
N/A

>  <Target> (188)
Androgen Receptor

>  <Form> (188)
HCl

>  <URL> (188)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

>  <CAS Number> (188)
63-92-3

>  <ALogP> (188)
4.96

>  <HBA_Count> (188)
1

>  <HBD_Count> (188)
0

>  <Num_RotatableBonds> (188)
8

>  <Name> (188)
Phenoxybenzamine hydrochloride.cdx

$$$$
Niflumic acid.cdx
csChFnd80/12301615382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    1.2124    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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 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (189)
1261

>  <Formula> (189)
C13H9F3N2O2

>  <MolWeight> (189)
282.2179696

>  <Item Name> (189)
Niflumic acid

>  <Catalog Number> (189)
S3018

>  <Synonyms> (189)
N/A

>  <Target> (189)
GABA Receptor

>  <Form> (189)
Free Base

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

>  <CAS Number> (189)
4394-00-7

>  <ALogP> (189)
3.34

>  <HBA_Count> (189)
2

>  <HBD_Count> (189)
1

>  <Num_RotatableBonds> (189)
4

>  <Name> (189)
Niflumic acid.cdx

$$$$
Arecoline hydrobromide.cdx
csChFnd80/12301615382D

 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
    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
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  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> (190)
1285

>  <Formula> (190)
C8H14BrNO2

>  <MolWeight> (190)
236.10626

>  <Item Name> (190)
Arecoline

>  <Catalog Number> (190)
S2614

>  <Synonyms> (190)
N/A

>  <Target> (190)
AChR

>  <Form> (190)
HBr

>  <URL> (190)
http://www.selleckchem.com/products/arecoline.html

>  <CAS Number> (190)
300-08-3

>  <ALogP> (190)
1.234

>  <HBA_Count> (190)
2

>  <HBD_Count> (190)
0

>  <Num_RotatableBonds> (190)
2

>  <Name> (190)
Arecoline hydrobromide.cdx

$$$$
Pergolide mesylate salt.cdx
csChFnd80/12301615382D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (191)
1294

>  <Formula> (191)
C20H30N2O3S2

>  <MolWeight> (191)
410.5938

>  <Item Name> (191)
Pergolide mesylate

>  <Catalog Number> (191)
S4000

>  <Synonyms> (191)
N/A

>  <Target> (191)
Dopamine Receptor

>  <Form> (191)
Mesylate

>  <URL> (191)
http://www.selleckchem.com/products/Pergolide-mesylate.html

>  <CAS Number> (191)
66104-23-2

>  <ALogP> (191)
3.696

>  <HBA_Count> (191)
0

>  <HBD_Count> (191)
1

>  <Num_RotatableBonds> (191)
4

>  <Name> (191)
Pergolide mesylate salt.cdx

$$$$
Lu AA21004(vortioxetine).cdx
csChFnd80/12301615382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (192)
1296

>  <Formula> (192)
C18H23BrN2S

>  <MolWeight> (192)
379.35762

>  <Item Name> (192)
Vortioxetine (Lu AA21004) hydrobromide

>  <Catalog Number> (192)
S8021

>  <Synonyms> (192)
N/A

>  <Target> (192)
5-HT Receptor

>  <Form> (192)
Hydrobromide

>  <URL> (192)
http://www.selleckchem.com/products/vortioxetine-lu-aa21004-hydrobromide.html

>  <CAS Number> (192)
960203-27-4

>  <ALogP> (192)
4.995

>  <HBA_Count> (192)
0

>  <HBD_Count> (192)
1

>  <Num_RotatableBonds> (192)
3

>  <Name> (192)
Lu AA21004(vortioxetine).cdx

$$$$
PRX-08066 maleate.cdx
csChFnd80/12301615382D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   13.6750    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (193)
1298

>  <Formula> (193)
C23H21ClFN5O4S

>  <MolWeight> (193)
517.9603432

>  <Item Name> (193)
PRX-08066

>  <Catalog Number> (193)
S8010

>  <Synonyms> (193)
N/A

>  <Target> (193)
5-HT Receptor

>  <Form> (193)
Maleate

>  <URL> (193)
http://www.selleckchem.com/products/prx-08066.html

>  <CAS Number> (193)
866206-55-5

>  <ALogP> (193)
0.701

>  <HBA_Count> (193)
4

>  <HBD_Count> (193)
1

>  <Num_RotatableBonds> (193)
6

>  <Name> (193)
PRX-08066 maleate.cdx

$$$$
PF-05208749.cdx
csChFnd80/12301615382D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (194)
1307

>  <Formula> (194)
C30H35ClN2O3

>  <MolWeight> (194)
507.0635

>  <Item Name> (194)
Bazedoxifene HCl

>  <Catalog Number> (194)
S2128

>  <Synonyms> (194)
PF-05208749 HCl

>  <Target> (194)
Estrogen/progestin receptor

>  <Form> (194)
Free Base

>  <URL> (194)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

>  <CAS Number> (194)
198480-56-7

>  <ALogP> (194)
7.602

>  <HBA_Count> (194)
1

>  <HBD_Count> (194)
2

>  <Num_RotatableBonds> (194)
7

>  <Name> (194)
PF-05208749.cdx

$$$$
acebutolol hydrochloride.cdx
csChFnd80/12301615382D

 25 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (195)
1310

>  <Formula> (195)
C18H29ClN2O4

>  <MolWeight> (195)
372.88686

>  <Item Name> (195)
Acebutolol HCl

>  <Catalog Number> (195)
S4010

>  <Synonyms> (195)
N/A

>  <Target> (195)
Adrenergic Receptor

>  <Form> (195)
HCl

>  <URL> (195)
http://www.selleckchem.com/products/acebutolol-hcl.html

>  <CAS Number> (195)
34381-68-5

>  <ALogP> (195)
1.997

>  <HBA_Count> (195)
3

>  <HBD_Count> (195)
3

>  <Num_RotatableBonds> (195)
10

>  <Name> (195)
acebutolol hydrochloride.cdx

$$$$
Mirabegron.cdx
csChFnd80/12301615382D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (196)
1313

>  <Formula> (196)
C21H24N4O2S

>  <MolWeight> (196)
396.50586

>  <Item Name> (196)
Mirabegron (YM178)

>  <Catalog Number> (196)
S4009

>  <Synonyms> (196)
N/A

>  <Target> (196)
Adrenergic Receptor

>  <Form> (196)
Free Base

>  <URL> (196)
http://www.selleckchem.com/products/mirabegron-ym178.html

>  <CAS Number> (196)
223673-61-8

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Mirabegron.cdx

$$$$
Hyoscyamine (L).cdx
csChFnd80/12301615382D

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C17H23NO3

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N/A

>  <Target> (197)
AChR

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Free Base

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101-31-5

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Hyoscyamine (L).cdx

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/12301615382D

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C5H9NO4

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N/A

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GluR

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Free Base

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sertraline hydrochloride.cdx
csChFnd80/12301615382D

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1333

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C17H18Cl3N

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N/A

>  <Target> (199)
5-HT Receptor

>  <Form> (199)
HCl

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sertraline hydrochloride.cdx

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/12301615382D

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1347

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C23H27ClO7

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N/A

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SGLT

>  <Form> (200)
Free Base

>  <URL> (200)
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Empagliflozin (BI10773).cdx

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/12301615382D

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>  <Formula> (201)
C13H17ClN2

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>  <Item Name> (201)
Tetrahydrozoline HCl

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S4043

>  <Synonyms> (201)
N/A

>  <Target> (201)
Adrenergic Receptor

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Free Base

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$$$$
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csChFnd80/12301615382D

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   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (202)
1354

>  <Formula> (202)
C21H27NO4S

>  <MolWeight> (202)
389.50838

>  <Item Name> (202)
Diphemanil Methylsulfate

>  <Catalog Number> (202)
S4034

>  <Synonyms> (202)
N/A

>  <Target> (202)
AChR

>  <Form> (202)
Methylsulfate

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

>  <CAS Number> (202)
62-97-5

>  <ALogP> (202)
0.038

>  <HBA_Count> (202)
1

>  <HBD_Count> (202)
0

>  <Num_RotatableBonds> (202)
3

>  <Name> (202)
Diphemanil methylsulfate.cdx

$$$$
Desvenlafaxine.cdx
csChFnd80/12301615382D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0132    0.0000 O   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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 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (203)
1358

>  <Formula> (203)
C16H25NO2

>  <MolWeight> (203)
263.3752

>  <Item Name> (203)
Desvenlafaxine

>  <Catalog Number> (203)
S4113

>  <Synonyms> (203)
O-desmethylvenlafaxine

>  <Target> (203)
5-HT Receptor

>  <Form> (203)
Free Base

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

>  <CAS Number> (203)
93413-62-8

>  <ALogP> (203)
2.796

>  <HBA_Count> (203)
0

>  <HBD_Count> (203)
1

>  <Num_RotatableBonds> (203)
4

>  <Name> (203)
Desvenlafaxine.cdx

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/12301615382D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    6.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
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 20 27  2  0  0  0  0
M  END
>  <Mol_ID> (204)
1359

>  <Formula> (204)
C20H31NO6

>  <MolWeight> (204)
381.46324

>  <Item Name> (204)
Desvenlafaxine Succinate

>  <Catalog Number> (204)
S4112

>  <Synonyms> (204)
N/A

>  <Target> (204)
5-HT Receptor

>  <Form> (204)
Succinate

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

>  <CAS Number> (204)
386750-22-7

>  <ALogP> (204)
-0.598

>  <HBA_Count> (204)
2

>  <HBD_Count> (204)
1

>  <Num_RotatableBonds> (204)
7

>  <Name> (204)
Desvenlafaxine succinate.cdx

$$$$
lorcaserin hydrochloride.cdx
csChFnd80/12301615382D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    1.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    0.9865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1083    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    3.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    4.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204    4.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094    3.5061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0135    0.6545    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  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  4 12  1  1  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (205)
1362

>  <Formula> (205)
C11H15Cl2N

>  <MolWeight> (205)
232.1495

>  <Item Name> (205)
Lorcaserin HCl

>  <Catalog Number> (205)
S4109

>  <Synonyms> (205)
APD-356

>  <Target> (205)
5-HT Receptor

>  <Form> (205)
HCl

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

>  <CAS Number> (205)
846589-98-8

>  <ALogP> (205)
3.129

>  <HBA_Count> (205)
0

>  <HBD_Count> (205)
1

>  <Num_RotatableBonds> (205)
0

>  <Name> (205)
lorcaserin hydrochloride.cdx

$$$$
Decamethonium bromide.cdx
csChFnd80/12301615382D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (206)
1372

>  <Formula> (206)
C16H38Br2N2

>  <MolWeight> (206)
418.29432

>  <Item Name> (206)
Decamethonium Bromide

>  <Catalog Number> (206)
S4072

>  <Synonyms> (206)
Syncurine

>  <Target> (206)
AChR

>  <Form> (206)
Bromide

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

>  <CAS Number> (206)
541-22-0

>  <ALogP> (206)
-3.707

>  <HBA_Count> (206)
0

>  <HBD_Count> (206)
0

>  <Num_RotatableBonds> (206)
11

>  <Name> (206)
Decamethonium bromide.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/12301615382D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (207)
1378

>  <Formula> (207)
C16H22ClNO2

>  <MolWeight> (207)
295.80438

>  <Item Name> (207)
Propranolol HCl

>  <Catalog Number> (207)
S4076

>  <Synonyms> (207)
N/A

>  <Target> (207)
Adrenergic Receptor

>  <Form> (207)
HCl

>  <URL> (207)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (207)
318-98-9

>  <ALogP> (207)
2.922

>  <HBA_Count> (207)
1

>  <HBD_Count> (207)
2

>  <Num_RotatableBonds> (207)
6

>  <Name> (207)
Propranolol HCl.cdx

$$$$
Escitalopram oxalate.cdx
csChFnd80/12301615382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    7.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4273    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1548    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500    5.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   13.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   11.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  3  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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (208)
1381

>  <Formula> (208)
C22H23FN2O5

>  <MolWeight> (208)
414.4268232

>  <Item Name> (208)
Escitalopram Oxalate

>  <Catalog Number> (208)
S4064

>  <Synonyms> (208)
S-(+)-Citalopram Oxalate

>  <Target> (208)
5-HT Receptor

>  <Form> (208)
Oxalate

>  <URL> (208)
http://www.selleckchem.com/products/escitalopram-oxalate.html

>  <CAS Number> (208)
219861-08-2

>  <ALogP> (208)
0.257

>  <HBA_Count> (208)
3

>  <HBD_Count> (208)
0

>  <Num_RotatableBonds> (208)
6

>  <Name> (208)
Escitalopram oxalate.cdx

$$$$
Guanabenz acetate.cdx
csChFnd80/12301615382D

 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
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    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
  4  8  1  0  0  0  0
  5  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
 12 14  2  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
M  END
>  <Mol_ID> (209)
1382

>  <Formula> (209)
C10H12Cl2N4O2

>  <MolWeight> (209)
291.13388

>  <Item Name> (209)
Guanabenz (WY-8678) Acetate

>  <Catalog Number> (209)
S4065

>  <Synonyms> (209)
N/A

>  <Target> (209)
Adrenergic Receptor

>  <Form> (209)
Acetate

>  <URL> (209)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (209)
23256-50-0

>  <ALogP> (209)
1.987

>  <HBA_Count> (209)
2

>  <HBD_Count> (209)
2

>  <Num_RotatableBonds> (209)
3

>  <Name> (209)
Guanabenz acetate.cdx

$$$$
Ticagrelor.cdx
csChFnd80/12301615382D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    7.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9582   10.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   10.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3083    3.6967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2457   12.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   10.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 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> (210)
1386

>  <Formula> (210)
C23H28F2N6O4S

>  <MolWeight> (210)
522.5680264

>  <Item Name> (210)
Ticagrelor

>  <Catalog Number> (210)
S4079

>  <Synonyms> (210)
AZD6140

>  <Target> (210)
P2 Receptor

>  <Form> (210)
Free Base

>  <URL> (210)
http://www.selleckchem.com/products/ticagrelor.html

>  <CAS Number> (210)
274693-27-5

>  <ALogP> (210)
2.843

>  <HBA_Count> (210)
5

>  <HBD_Count> (210)
4

>  <Num_RotatableBonds> (210)
10

>  <Name> (210)
Ticagrelor.cdx

$$$$
Homatropine bromide.cdx
csChFnd80/12301615382D

 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
    2.5069    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    1.6941    6.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1326    4.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    5.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 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> (211)
1390

>  <Formula> (211)
C16H22BrNO3

>  <MolWeight> (211)
356.25478

>  <Item Name> (211)
Homatropine Bromide

>  <Catalog Number> (211)
S4025

>  <Synonyms> (211)
N/A

>  <Target> (211)
AChR

>  <Form> (211)
Bromide

>  <URL> (211)
http://www.selleckchem.com/products/homatropine-bromide.html

>  <CAS Number> (211)
51-56-9

>  <ALogP> (211)
2.188

>  <HBA_Count> (211)
2

>  <HBD_Count> (211)
1

>  <Num_RotatableBonds> (211)
4

>  <Name> (211)
Homatropine bromide.cdx

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/12301615382D

 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
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (212)
1391

>  <Formula> (212)
C21H29Cl3N2O2

>  <MolWeight> (212)
447.82616

>  <Item Name> (212)
Hydroxyzine 2HCl

>  <Catalog Number> (212)
S4026

>  <Synonyms> (212)
N/A

>  <Target> (212)
Histamine Receptor

>  <Form> (212)
HCl

>  <URL> (212)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

>  <CAS Number> (212)
2192-20-3

>  <ALogP> (212)
4.231

>  <HBA_Count> (212)
1

>  <HBD_Count> (212)
1

>  <Num_RotatableBonds> (212)
8

>  <Name> (212)
Hydroxyzine dihydrochloride.cdx

$$$$
Flavoxate HCL.cdx
csChFnd80/12301615382D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3783    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (213)
1392

>  <Formula> (213)
C24H26ClNO4

>  <MolWeight> (213)
427.92054

>  <Item Name> (213)
Flavoxate HCl

>  <Catalog Number> (213)
S4027

>  <Synonyms> (213)
N/A

>  <Target> (213)
AChR

>  <Form> (213)
N/A

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

>  <CAS Number> (213)
3717-88-2

>  <ALogP> (213)
4.876

>  <HBA_Count> (213)
4

>  <HBD_Count> (213)
0

>  <Num_RotatableBonds> (213)
6

>  <Name> (213)
Flavoxate HCL.cdx

$$$$
Aclidinium bromide.cdx
csChFnd80/12301615382D

 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
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 11  2  2  0  0  0  0
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 14  5  2  0  0  0  0
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 15  8  1  0  0  0  0
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 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (214)
1393

>  <Formula> (214)
C26H30BrNO4S2

>  <MolWeight> (214)
564.5547

>  <Item Name> (214)
Aclidinium Bromide

>  <Catalog Number> (214)
S4031

>  <Synonyms> (214)
N/A

>  <Target> (214)
AChR

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (214)
320345-99-1

>  <ALogP> (214)
0.979

>  <HBA_Count> (214)
3

>  <HBD_Count> (214)
0

>  <Num_RotatableBonds> (214)
10

>  <Name> (214)
Aclidinium bromide.cdx

$$$$
Histamine dihydrochloride.cdx
csChFnd80/12301615382D

 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
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M  END
>  <Mol_ID> (215)
1396

>  <Formula> (215)
C5H11Cl2N3

>  <MolWeight> (215)
184.06694

>  <Item Name> (215)
Histamine 2HCl

>  <Catalog Number> (215)
S4118

>  <Synonyms> (215)
N/A

>  <Target> (215)
Histamine Receptor

>  <Form> (215)
HCl

>  <URL> (215)
https://www.selleckchem.com/products/histamine-2hcl.html

>  <CAS Number> (215)
56-92-8

>  <ALogP> (215)
0.05

>  <HBA_Count> (215)
1

>  <HBD_Count> (215)
2

>  <Num_RotatableBonds> (215)
2

>  <Name> (215)
Histamine dihydrochloride.cdx

$$$$
Levodropropizine.cdx
csChFnd80/12301615382D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (216)
1397

>  <Formula> (216)
C13H20N2O2

>  <MolWeight> (216)
236.3101

>  <Item Name> (216)
Levodropropizine

>  <Catalog Number> (216)
S4131

>  <Synonyms> (216)
N/A

>  <Target> (216)
Histamine Receptor

>  <Form> (216)
Free Base

>  <URL> (216)
https://www.selleckchem.com/products/levodropropizine.html

>  <CAS Number> (216)
99291-25-5

>  <ALogP> (216)
0.899

>  <HBA_Count> (216)
0

>  <HBD_Count> (216)
2

>  <Num_RotatableBonds> (216)
4

>  <Name> (216)
Levodropropizine.cdx

$$$$
Timolol Maleate.cdx
csChFnd80/12301615382D

 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
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    4.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5594    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    8.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    6.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   10.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   12.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (217)
1402

>  <Formula> (217)
C17H28N4O7S

>  <MolWeight> (217)
432.49182

>  <Item Name> (217)
Timolol Maleate

>  <Catalog Number> (217)
S4123

>  <Synonyms> (217)
N/A

>  <Target> (217)
Adrenergic Receptor

>  <Form> (217)
Maleate

>  <URL> (217)
https://www.selleckchem.com/products/timolol-maleate.html

>  <CAS Number> (217)
26921-17-5

>  <ALogP> (217)
-1.539

>  <HBA_Count> (217)
6

>  <HBD_Count> (217)
2

>  <Num_RotatableBonds> (217)
9

>  <Name> (217)
Timolol Maleate.cdx

$$$$
Tolazoline HCl.cdx
csChFnd80/12301615382D

 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
    2.4277    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (218)
1403

>  <Formula> (218)
C10H13ClN2

>  <MolWeight> (218)
196.67662

>  <Item Name> (218)
Tolazoline HCl

>  <Catalog Number> (218)
S4124

>  <Synonyms> (218)
N/A

>  <Target> (218)
Adrenergic Receptor

>  <Form> (218)
Free Base

>  <URL> (218)
https://www.selleckchem.com/products/tolazoline-hcl.html

>  <CAS Number> (218)
59-97-2

>  <ALogP> (218)
1.533

>  <HBA_Count> (218)
1

>  <HBD_Count> (218)
1

>  <Num_RotatableBonds> (218)
2

>  <Name> (218)
Tolazoline HCl.cdx

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/12301615382D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1961    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7925    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1925    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8900    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2900    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2058    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (219)
1406

>  <Formula> (219)
C19H20Br2N6O4S

>  <MolWeight> (219)
588.2729

>  <Item Name> (219)
Macitentan

>  <Catalog Number> (219)
S8051

>  <Synonyms> (219)
ACT-064992

>  <Target> (219)
Endothelin Receptor

>  <Form> (219)
Free Base

>  <URL> (219)
https://www.selleckchem.com/products/macitentan.html

>  <CAS Number> (219)
441798-33-0

>  <ALogP> (219)
3.671

>  <HBA_Count> (219)
8

>  <HBD_Count> (219)
2

>  <Num_RotatableBonds> (219)
11

>  <Name> (219)
Macitentan(ACT-064992).cdx

$$$$
Cyclizine 2HCl.cdx
csChFnd80/12301615382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    4.8781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6492    3.4927    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
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 10 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 10  1  0  0  0  0
M  END
>  <Mol_ID> (220)
1431

>  <Formula> (220)
C18H24Cl2N2

>  <MolWeight> (220)
339.30256

>  <Item Name> (220)
Cyclizine 2HCl

>  <Catalog Number> (220)
S4139

>  <Synonyms> (220)
N/A

>  <Target> (220)
Histamine Receptor

>  <Form> (220)
HCl

>  <URL> (220)
http://www.selleckchem.com/products/cyclizine-2hcl.html

>  <CAS Number> (220)
5897-18-7

>  <ALogP> (220)
4.237

>  <HBA_Count> (220)
0

>  <HBD_Count> (220)
0

>  <Num_RotatableBonds> (220)
3

>  <Name> (220)
Cyclizine 2HCl.cdx

$$$$
SANT-1.cdx
csChFnd80/12301615382D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.2364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5413    7.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    8.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   10.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   10.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3290    8.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   11.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   13.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   13.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   14.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   15.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   15.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (221)
1439

>  <Formula> (221)
C23H27N5

>  <MolWeight> (221)
373.49398

>  <Item Name> (221)
SANT-1

>  <Catalog Number> (221)
S7092

>  <Synonyms> (221)
N/A

>  <Target> (221)
Smoothened

>  <Form> (221)
Free Base

>  <URL> (221)
http://www.selleckchem.com/products/sant-1.html

>  <CAS Number> (221)
304909-07-7

>  <ALogP> (221)
3.759

>  <HBA_Count> (221)
2

>  <HBD_Count> (221)
0

>  <Num_RotatableBonds> (221)
5

>  <Name> (221)
SANT-1.cdx

$$$$
ifenprodil tartrate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (222)
1523

>  <Formula> (222)
C46H60N2O10

>  <MolWeight> (222)
800.976

>  <Item Name> (222)
Ifenprodil Tartrate

>  <Catalog Number> (222)
S4091

>  <Synonyms> (222)
N/A

>  <Target> (222)
Others

>  <Form> (222)
Tartrate

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

>  <CAS Number> (222)
23210-58-4

>  <ALogP> (222)
0.638

>  <HBA_Count> (222)
2

>  <HBD_Count> (222)
6

>  <Num_RotatableBonds> (222)
13

>  <Name> (222)
ifenprodil tartrate.cdx

$$$$
Bosentan.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (223)
1587

>  <Formula> (223)
C27H29N5O6S

>  <MolWeight> (223)
551.61406

>  <Item Name> (223)
Bosentan

>  <Catalog Number> (223)
S4220

>  <Synonyms> (223)
N/A

>  <Target> (223)
Others

>  <Form> (223)
Free Base

>  <URL> (223)
http://www.selleckchem.com/products/bosentan.html

>  <CAS Number> (223)
147536-97-8

>  <ALogP> (223)
3.948

>  <HBA_Count> (223)
9

>  <HBD_Count> (223)
2

>  <Num_RotatableBonds> (223)
11

>  <Name> (223)
Bosentan.cdx

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (224)
1675

>  <Formula> (224)
C20H23ClN2O4

>  <MolWeight> (224)
390.86062

>  <Item Name> (224)
Chlorpheniramine Maleate

>  <Catalog Number> (224)
S1816

>  <Synonyms> (224)
Piriton

>  <Target> (224)
Histamine Receptor

>  <Form> (224)
Maleate

>  <URL> (224)
http://www.selleckchem.com/products/Chlorpheniramine-maleate.html

>  <CAS Number> (224)
113-92-8

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0

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7

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Chlorpheniramine Maleate.cdx

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/12301615382D

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1692

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C25H32F3N3O4

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>  <Item Name> (225)
Silodosin

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S1613

>  <Synonyms> (225)
N/A

>  <Target> (225)
Adrenergic Recepto

>  <Form> (225)
Free Base

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

>  <CAS Number> (225)
160970-54-7

>  <ALogP> (225)
3.451

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3

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3

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14

>  <Name> (225)
RAPAFLO (silodosin).cdx

$$$$
BMS-833923 (XL139).cdx
csChFnd80/12301615382D

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1701

>  <Formula> (226)
C30H27N5O

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BMS-833923 (XL139)

>  <Catalog Number> (226)
S7138

>  <Synonyms> (226)
XL139

>  <Target> (226)
Hedgehog/Smoothened

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/bms-833923.html

>  <CAS Number> (226)
1059734-66-5

>  <ALogP> (226)
6.214

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3

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3

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7

>  <Name> (226)
BMS-833923 (XL139).cdx

$$$$
Suvorexant(MK-4305).cdx
csChFnd80/12301615382D

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1703

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C23H23ClN6O2

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Suvorexant(MK-4305)

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>  <Synonyms> (227)
N/A

>  <Target> (227)
OX Receptor

>  <Form> (227)
Free Base

>  <URL> (227)
http://www.selleckchem.com/products/suvorexant-mk.html

>  <CAS Number> (227)
1030377-33-3

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>  <Name> (227)
Suvorexant(MK-4305).cdx

$$$$
FLI-06.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (228)
1751

>  <Formula> (228)
C25H30N2O5

>  <MolWeight> (228)
438.5161

>  <Item Name> (228)
FLI-06

>  <Catalog Number> (228)
S7399

>  <Synonyms> (228)
N/A

>  <Target> (228)
Gamma-secretase

>  <Form> (228)
Free Base

>  <URL> (228)
http://www.selleckchem.com/products/fli-06.html

>  <CAS Number> (228)
313967-18-9

>  <ALogP> (228)
4.32

>  <HBA_Count> (228)
3

>  <HBD_Count> (228)
1

>  <Num_RotatableBonds> (228)
5

>  <Name> (228)
FLI-06.cdx

$$$$
Almorexant HCl.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (229)
1804

>  <Formula> (229)
C29H32ClF3N2O3

>  <MolWeight> (229)
549.0241896

>  <Item Name> (229)
Almorexant HCl

>  <Catalog Number> (229)
S2160

>  <Synonyms> (229)
N/A

>  <Target> (229)
OX Receptor

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

>  <CAS Number> (229)
913358-93-7

>  <ALogP> (229)
6.438

>  <HBA_Count> (229)
3

>  <HBD_Count> (229)
1

>  <Num_RotatableBonds> (229)
9

>  <Name> (229)
Almorexant HCl.cdx

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/12301615382D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (230)
1812

>  <Formula> (230)
C20H19NO4

>  <MolWeight> (230)
337.36916

>  <Item Name> (230)
(+)-MK 801 maleate

>  <Catalog Number> (230)
S2876

>  <Synonyms> (230)
N/A

>  <Target> (230)
NMDA

>  <Form> (230)
Maleate

>  <URL> (230)
http://www.selleckchem.com/products/mk-801-maleate.html

>  <CAS Number> (230)
77086-22-7

>  <ALogP> (230)
0.376

>  <HBA_Count> (230)
2

>  <HBD_Count> (230)
1

>  <Num_RotatableBonds> (230)
2

>  <Name> (230)
(-)-MK 801 maleate.cdx

$$$$
PF-543 .cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (231)
1824

>  <Formula> (231)
C27H31NO4S

>  <MolWeight> (231)
465.60434

>  <Item Name> (231)
PF-543

>  <Catalog Number> (231)
S7177

>  <Synonyms> (231)
N/A

>  <Target> (231)
S1P Receptor

>  <Form> (231)
Free Base

>  <URL> (231)
http://www.selleckchem.com/products/pf-543.html

>  <CAS Number> (231)
1415562-82-1

>  <ALogP> (231)
5.016

>  <HBA_Count> (231)
3

>  <HBD_Count> (231)
1

>  <Num_RotatableBonds> (231)
9

>  <Name> (231)
PF-543 .cdx

$$$$
Carteolol hydrochloride.cdx
csChFnd80/12301615382D

 22 22  0  0  0  0  0  0  0  0999 V2000
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    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> (232)
1861

>  <Formula> (232)
C16H25ClN2O3

>  <MolWeight> (232)
328.8343

>  <Item Name> (232)
Carteolol HCl

>  <Catalog Number> (232)
S4278

>  <Synonyms> (232)
N/A

>  <Target> (232)
Adrenergic Receptor

>  <Form> (232)
Salt

>  <URL> (232)
http://www.selleckchem.com/products/carteolol-hci.html

>  <CAS Number> (232)
51781-21-6

>  <ALogP> (232)
1.664

>  <HBA_Count> (232)
2

>  <HBD_Count> (232)
3

>  <Num_RotatableBonds> (232)
6

>  <Name> (232)
Carteolol hydrochloride.cdx

$$$$
Bambuterol HCl.cdx
csChFnd80/12301615382D

 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> (233)
1867

>  <Formula> (233)
C18H30ClN3O5

>  <MolWeight> (233)
403.9009

>  <Item Name> (233)
Bambuterol HCl

>  <Catalog Number> (233)
S4277

>  <Synonyms> (233)
N/A

>  <Target> (233)
Adrenergic Receptor

>  <Form> (233)
Salt

>  <URL> (233)
http://www.selleckchem.com/products/bambuterol-hci.html

>  <CAS Number> (233)
81732-46-9

>  <ALogP> (233)
2.109

>  <HBA_Count> (233)
4

>  <HBD_Count> (233)
2

>  <Num_RotatableBonds> (233)
8

>  <Name> (233)
Bambuterol HCl.cdx

$$$$
MetoclopraMide HCl.cdx
csChFnd80/12301615382D

 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
    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
    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
    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 N   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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (234)
1872

>  <Formula> (234)
C14H23Cl2N3O2

>  <MolWeight> (234)
336.25732

>  <Item Name> (234)
MetoclopraMide HCl

>  <Catalog Number> (234)
S4289

>  <Synonyms> (234)
N/A

>  <Target> (234)
Dopamine Receptor

>  <Form> (234)
Salt

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

>  <CAS Number> (234)
7232-21-5

>  <ALogP> (234)
2.157

>  <HBA_Count> (234)
2

>  <HBD_Count> (234)
2

>  <Num_RotatableBonds> (234)
7

>  <Name> (234)
MetoclopraMide HCl.cdx

$$$$
Rotigotine.cdx
csChFnd80/12301615382D

 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
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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> (235)
1874

>  <Formula> (235)
C19H25NOS

>  <MolWeight> (235)
315.4729

>  <Item Name> (235)
Rotigotine

>  <Catalog Number> (235)
S4274

>  <Synonyms> (235)
N/A

>  <Target> (235)
Dopamine Receptor

>  <Form> (235)
Free Base

>  <URL> (235)
http://www.selleckchem.com/products/rotigotine.html

>  <CAS Number> (235)
99755-59-6

>  <ALogP> (235)
4.986

>  <HBA_Count> (235)
0

>  <HBD_Count> (235)
1

>  <Num_RotatableBonds> (235)
6

>  <Name> (235)
Rotigotine.cdx

$$$$
Labetalol hydrochloride.cdx
csChFnd80/12301615382D

 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
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 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
 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 14  1  0  0  0  0
M  END
>  <Mol_ID> (236)
1886

>  <Formula> (236)
C19H25ClN2O3

>  <MolWeight> (236)
364.8664

>  <Item Name> (236)
Labetalol HCl

>  <Catalog Number> (236)
S4291

>  <Synonyms> (236)
N/A

>  <Target> (236)
Adrenergic Receptor

>  <Form> (236)
Salt

>  <URL> (236)
http://www.selleckchem.com/products/labetalol-hcl.html

>  <CAS Number> (236)
32780-64-6

>  <ALogP> (236)
2.737

>  <HBA_Count> (236)
1

>  <HBD_Count> (236)
4

>  <Num_RotatableBonds> (236)
8

>  <Name> (236)
Labetalol hydrochloride.cdx

$$$$
Bepotastine besilate.cdx
csChFnd80/12301615382D

 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
    7.2746    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1666    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    1.3951    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
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  1  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  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
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
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  4 13  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
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M  END
>  <Mol_ID> (237)
1894

>  <Formula> (237)
C27H31ClN2O6S

>  <MolWeight> (237)
547.06284

>  <Item Name> (237)
Bepotastine Besilate

>  <Catalog Number> (237)
S3037

>  <Synonyms> (237)
N/A

>  <Target> (237)
Histamine Receptor

>  <Form> (237)
Free Base

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

>  <CAS Number> (237)
190786-44-8

>  <ALogP> (237)
1.371

>  <HBA_Count> (237)
3

>  <HBD_Count> (237)
0

>  <Num_RotatableBonds> (237)
9

>  <Name> (237)
Bepotastine besilate.cdx

$$$$
Fesoterodine fumarate.cdx
csChFnd80/12301615382D

 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
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    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
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   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
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  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 16 30  2  0  0  0  0
 31 32  2  0  0  0  0
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 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> (238)
1898

>  <Formula> (238)
C30H41NO7

>  <MolWeight> (238)
527.64904

>  <Item Name> (238)
Fesoterodine Fumarate

>  <Catalog Number> (238)
S2240

>  <Synonyms> (238)
N/A

>  <Target> (238)
AChR

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/Fesoterodine-fumarate-Toviaz.html

>  <CAS Number> (238)
286930-03-8

>  <ALogP> (238)
2.714

>  <HBA_Count> (238)
4

>  <HBD_Count> (238)
1

>  <Num_RotatableBonds> (238)
13

>  <Name> (238)
Fesoterodine fumarate.cdx

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/12301615382D

 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
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   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
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   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
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   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    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
  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
  2 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
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
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 26 21  1  0  0  0  0
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (239)
1900

>  <Formula> (239)
C22H26ClF2NO4

>  <MolWeight> (239)
441.8959464

>  <Item Name> (239)
Nebivolol

>  <Catalog Number> (239)
S1549

>  <Synonyms> (239)
N/A

>  <Target> (239)
Adrenergic Receptor

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <CAS Number> (239)
152520-56-4

>  <ALogP> (239)
3.939

>  <HBA_Count> (239)
2

>  <HBD_Count> (239)
3

>  <Num_RotatableBonds> (239)
6

>  <Name> (239)
Nebivolol HCl (R-067555).cdx

$$$$
Salmeterol xinafoate.cdx
csChFnd80/12301615382D

 44 46  0  0  0  0  0  0  0  0999 V2000
    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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   12.6491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2951    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7200    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9324    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 23  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 28 34  1  0  0  0  0
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M  END
>  <Mol_ID> (240)
1923

>  <Formula> (240)
C36H45NO7

>  <MolWeight> (240)
603.745

>  <Item Name> (240)
Salmeterol Xinafoate

>  <Catalog Number> (240)
S4296

>  <Synonyms> (240)
N/A

>  <Target> (240)
Adrenergic Receptor

>  <Form> (240)
Salt

>  <URL> (240)
http://www.selleckchem.com/products/salmeterol-xinafoate.html

>  <CAS Number> (240)
94749-08-3

>  <ALogP> (240)
3.673

>  <HBA_Count> (240)
2

>  <HBD_Count> (240)
5

>  <Num_RotatableBonds> (240)
17

>  <Name> (240)
Salmeterol xinafoate.cdx

$$$$
PD128907.cdx
csChFnd80/12301615382D

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    8.7857    0.2479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (241)
1925

>  <Formula> (241)
C14H20ClNO3

>  <MolWeight> (241)
285.7665

>  <Item Name> (241)
PD128907 HCl

>  <Catalog Number> (241)
S2168

>  <Synonyms> (241)
PD128907

>  <Target> (241)
Dopamine Receptor

>  <Form> (241)
Salt

>  <URL> (241)
http://www.selleckchem.com/products/PD-128907.html

>  <CAS Number> (241)
112960-16-4

>  <ALogP> (241)
2.463

>  <HBA_Count> (241)
2

>  <HBD_Count> (241)
1

>  <Num_RotatableBonds> (241)
2

>  <Name> (241)
PD128907.cdx

$$$$
SB225002.cdx
csChFnd80/12301615382D

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 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (242)
1958

>  <Formula> (242)
C13H10BrN3O4

>  <MolWeight> (242)
352.1402

>  <Item Name> (242)
SB225002

>  <Catalog Number> (242)
S7651

>  <Synonyms> (242)
N/A

>  <Target> (242)
CXCR

>  <Form> (242)
Free Base

>  <URL> (242)
http://www.selleckchem.com/products/sb225002.html

>  <CAS Number> (242)
182498-32-4

>  <ALogP> (242)
2.923

>  <HBA_Count> (242)
1

>  <HBD_Count> (242)
3

>  <Num_RotatableBonds> (242)
3

>  <Name> (242)
SB225002.cdx

$$$$
Reversine.cdx
csChFnd80/12301615382D

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  8  9  2  0  0  0  0
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 18 13  1  0  0  0  0
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 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (243)
1978

>  <Formula> (243)
C21H27N7O

>  <MolWeight> (243)
393.48538

>  <Item Name> (243)
Reversine

>  <Catalog Number> (243)
S7588

>  <Synonyms> (243)
N/A

>  <Target> (243)
Adenosine Receptor

>  <Form> (243)
Free Base

>  <URL> (243)
http://www.selleckchem.com/products/reversine.html

>  <CAS Number> (243)
656820-32-5

>  <ALogP> (243)
3.893

>  <HBA_Count> (243)
4

>  <HBD_Count> (243)
3

>  <Num_RotatableBonds> (243)
5

>  <Name> (243)
Reversine.cdx

$$$$
WAY 100635 meleate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (244)
1995

>  <Formula> (244)
C29H38N4O6

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>  <Item Name> (244)
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S2663

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N/A

>  <Target> (244)
5-HT Receptor

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Salt

>  <URL> (244)
http://www.selleckchem.com/products/way-100635.html

>  <CAS Number> (244)
1092679-51-0

>  <ALogP> (244)
1.427

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5

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0

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9

>  <Name> (244)
WAY 100635 meleate.cdx

$$$$
BAF312 (Siponimod).cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (245)
2002

>  <Formula> (245)
C29H35F3N2O3

>  <MolWeight> (245)
516.5950096

>  <Item Name> (245)
BAF312 (Siponimod)

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S7179

>  <Synonyms> (245)
N/A

>  <Target> (245)
S1P Receptor

>  <Form> (245)
Free Base

>  <URL> (245)
http://www.selleckchem.com/products/baf312-siponimod.html

>  <CAS Number> (245)
1230487-00-9

>  <ALogP> (245)
3.834

>  <HBA_Count> (245)
3

>  <HBD_Count> (245)
0

>  <Num_RotatableBonds> (245)
10

>  <Name> (245)
BAF312 (Siponimod).cdx

$$$$
SB 334867.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (246)
2010

>  <Formula> (246)
C17H13N5O2

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319.31742

>  <Item Name> (246)
SB-334867

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S7585

>  <Synonyms> (246)
N/A

>  <Target> (246)
OX Receptor

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Free Base

>  <URL> (246)
http://www.selleckchem.com/products/sb-334867.html

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792173-99-0

>  <ALogP> (246)
1.773

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5

>  <HBD_Count> (246)
2

>  <Num_RotatableBonds> (246)
2

>  <Name> (246)
SB 334867.cdx

$$$$
BQ-123.cdx
csChFnd80/12301615382D

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2113

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N/A

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Endothelin Receptor

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Free Base

>  <URL> (247)
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BQ-123.cdx

$$$$
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SGLT

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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 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> (251)
2193

>  <Formula> (251)
C28H62Cl8N8

>  <MolWeight> (251)
794.46948

>  <Item Name> (251)
Plerixafor 8HCl (DB06809)

>  <Catalog Number> (251)
S3013

>  <Synonyms> (251)
AMD3100

>  <Target> (251)
CXCR

>  <Form> (251)
Hydrochloride

>  <URL> (251)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

>  <CAS Number> (251)
155148-31-5

>  <ALogP> (251)
2.536

>  <HBA_Count> (251)
0

>  <HBD_Count> (251)
6

>  <Num_RotatableBonds> (251)
4

>  <Name> (251)
Plerixafor 8HCl.cdx

$$$$
Sitaxentan sodium.cdx
csChFnd80/12301615382D

 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
    6.0891    2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1503    4.3098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    2.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    5.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    4.6009    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.4137    6.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9884    8.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0880    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  3  1  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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 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> (252)
2200

>  <Formula> (252)
C18H14ClN2NaO6S2

>  <MolWeight> (252)
476.88633

>  <Item Name> (252)
Sitaxentan sodium (TBC-11251)

>  <Catalog Number> (252)
S3034

>  <Synonyms> (252)
N/A

>  <Target> (252)
ETA Receptor

>  <Form> (252)
Free Base

>  <URL> (252)
http://www.selleckchem.com/products/sitaxentan-sodium-tbc-11251.html

>  <CAS Number> (252)
210421-74-2

>  <ALogP> (252)
3.593

>  <HBA_Count> (252)
7

>  <HBD_Count> (252)
0

>  <Num_RotatableBonds> (252)
6

>  <Name> (252)
Sitaxentan sodium.cdx

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/12301615382D

 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> (253)
2213

>  <Formula> (253)
C21H31N3O5

>  <MolWeight> (253)
405.48794

>  <Item Name> (253)
Lisinopril (Zestril)

>  <Catalog Number> (253)
S2076

>  <Synonyms> (253)
Prinivil

>  <Target> (253)
RAAS

>  <Form> (253)
Free Base

>  <URL> (253)
http://www.selleckchem.com/products/lisinopril-zestril.html

>  <CAS Number> (253)
83915-83-7

>  <ALogP> (253)
-3.673

>  <HBA_Count> (253)
3

>  <HBD_Count> (253)
2

>  <Num_RotatableBonds> (253)
12

>  <Name> (253)
LIQUID PRED (Lisinopril).cdx

$$$$
Cilazapril monohydrate.cdx
csChFnd80/12301615382D

 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
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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> (254)
2214

>  <Formula> (254)
C22H33N3O6

>  <MolWeight> (254)
435.51392

>  <Item Name> (254)
Cilazapril monohydrate (Inhibace)

>  <Catalog Number> (254)
S2081

>  <Synonyms> (254)
N/A

>  <Target> (254)
RAAS

>  <Form> (254)
Monohydrate

>  <URL> (254)
http://www.selleckchem.com/products/cilazapril-monohydrate-inhibace.html

>  <CAS Number> (254)
92077-78-6

>  <ALogP> (254)
-0.922

>  <HBA_Count> (254)
4

>  <HBD_Count> (254)
1

>  <Num_RotatableBonds> (254)
9

>  <Name> (254)
Cilazapril monohydrate.cdx

$$$$
Fosinopril sodium.cdx
csChFnd80/12301615382D

 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
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M  END
>  <Mol_ID> (255)
2215

>  <Formula> (255)
C30H45NNaO7P

>  <MolWeight> (255)
585.644331

>  <Item Name> (255)
Fosinopril sodium (Monopril)

>  <Catalog Number> (255)
S2095

>  <Synonyms> (255)
N/A

>  <Target> (255)
RAAS

>  <Form> (255)
Sodium

>  <URL> (255)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (255)
88889-14-9

>  <ALogP> (255)
4.129

>  <HBA_Count> (255)
5

>  <HBD_Count> (255)
0

>  <Num_RotatableBonds> (255)
15

>  <Name> (255)
Fosinopril sodium.cdx

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/12301615382D

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>  <Mol_ID> (256)
2240

>  <Formula> (256)
C23H43N3O5

>  <MolWeight> (256)
441.60462

>  <Item Name> (256)
Perindopril Erbumine (Aceon)

>  <Catalog Number> (256)
S1506

>  <Synonyms> (256)
Perindopril, Coversyl

>  <Target> (256)
RAAS

>  <Form> (256)
t-Butylamine

>  <URL> (256)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

>  <CAS Number> (256)
107133-36-8

>  <ALogP> (256)
0.016

>  <HBA_Count> (256)
4

>  <HBD_Count> (256)
2

>  <Num_RotatableBonds> (256)
9

>  <Name> (256)
ACEON (perindopril erbumine).cdx

$$$$
Terbutaline sulfate.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (257)
2298

>  <Formula> (257)
C24H40N2O10S

>  <MolWeight> (257)
548.6468

>  <Item Name> (257)
Terbutaline Sulfate

>  <Catalog Number> (257)
S4127

>  <Synonyms> (257)
N/A

>  <Target> (257)
Adrenergic Receptor

>  <Form> (257)
Sulfate

>  <URL> (257)
https://www.selleckchem.com/products/terbutaline-sulfate.html

>  <CAS Number> (257)
23031-32-5

>  <ALogP> (257)
2.001

>  <HBA_Count> (257)
0

>  <HBD_Count> (257)
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>  <Num_RotatableBonds> (257)
8

>  <Name> (257)
Terbutaline sulfate.cdx

$$$$
EPI-001.cdx
csChFnd80/12301615382D

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>  <Mol_ID> (258)
2363

>  <Formula> (258)
C21H27ClO5

>  <MolWeight> (258)
394.88908

>  <Item Name> (258)
EPI-001

>  <Catalog Number> (258)
S7955

>  <Synonyms> (258)
N/A

>  <Target> (258)
Androgen Receptor

>  <Form> (258)
Free Base

>  <URL> (258)
http://www.selleckchem.com/products/epi-001.html

>  <CAS Number> (258)
227947-06-0

>  <ALogP> (258)
3.334

>  <HBA_Count> (258)
2

>  <HBD_Count> (258)
3

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>  <Name> (258)
EPI-001.cdx

$$$$
Ozanimod.cdx
csChFnd80/12301615382D

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    4.8492    4.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    5.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    6.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    7.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0916    5.0886    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  5  1  0  0  0  0
  6 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
 13 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
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (262)
2424

>  <Formula> (262)
C17H28ClNO2

>  <MolWeight> (262)
313.86272

>  <Item Name> (262)
ICI-118551(ICI-118,551) hydrochloride

>  <Catalog Number> (262)
S8114

>  <Synonyms> (262)
ICI-118,551

>  <Target> (262)
Adrenergic Receptor

>  <Form> (262)
Salt

>  <URL> (262)
http://www.selleckchem.com/products/ici-118551-ici-118-551.html

>  <CAS Number> (262)
1217094-53-5

>  <ALogP> (262)
3.934

>  <HBA_Count> (262)
1

>  <HBD_Count> (262)
2

>  <Num_RotatableBonds> (262)
6

>  <Name> (262)
ICI-118551(ICI-118,551).cdx

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/12301615382D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.9322    9.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571    9.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   10.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   11.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198   10.4203    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532    6.0897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    5.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    3.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    4.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    5.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8262    3.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571   12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   11.8203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7819   12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   10.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9944   11.8203    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
  1  8  1  0  0  0  0
  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> (263)
2446

>  <Formula> (263)
C23H25ClN2O4S

>  <MolWeight> (263)
460.9736

>  <Item Name> (263)
Ponesimod (ACT-128800)

>  <Catalog Number> (263)
S8241

>  <Synonyms> (263)
ACT-128800

>  <Target> (263)
S1P Receptor

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/ponesimod-act-128800.html

>  <CAS Number> (263)
854107-55-4

>  <ALogP> (263)
4.941

>  <HBA_Count> (263)
3

>  <HBD_Count> (263)
2

>  <Num_RotatableBonds> (263)
8

>  <Name> (263)
Ponesimod (ACT-128800).cdx

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/12301615382D

 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
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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> (264)
2452

>  <Formula> (264)
C21H30O3

>  <MolWeight> (264)
330.4611

>  <Item Name> (264)
17-Hydroxyprogesterone

>  <Catalog Number> (264)
S4507

>  <Synonyms> (264)
N/A

>  <Target> (264)
Estrogen/progestogen Receptor

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

>  <CAS Number> (264)
68-96-2

>  <ALogP> (264)
3.124

>  <HBA_Count> (264)
2

>  <HBD_Count> (264)
0

>  <Num_RotatableBonds> (264)
1

>  <Name> (264)
17-Hydroxyprogesterone.cdx

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/12301615382D

 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
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    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> (265)
2458

>  <Formula> (265)
C26H29NO2

>  <MolWeight> (265)
387.51396

>  <Item Name> (265)
4-Hydroxytamoxifen

>  <Catalog Number> (265)
S7827

>  <Synonyms> (265)
Afimoxifene

>  <Target> (265)
Estrogen/progestogen Receptor

>  <Form> (265)
Free Base

>  <URL> (265)
http://www.selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

>  <CAS Number> (265)
68392-35-8

>  <ALogP> (265)
6.077

>  <HBA_Count> (265)
1

>  <HBD_Count> (265)
1

>  <Num_RotatableBonds> (265)
8

>  <Name> (265)
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx

$$$$
Bithionol.cdx
csChFnd80/12301615382D

 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
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  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> (266)
2482

>  <Formula> (266)
C12H6Cl4O2S

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Bithionol

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S4552

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Actamer

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cAMP

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Free Base

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

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97-18-7

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6.122

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0

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2

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Bithionol.cdx

$$$$
MI-136.cdx
csChFnd80/12301615382D

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2504

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C23H21F3N6S

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470.5132496

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MI-136

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S7815

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N/A

>  <Target> (267)
Androgen Receptor

>  <Form> (267)
Free Base

>  <URL> (267)
http://www.selleckchem.com/products/mi-136.html

>  <CAS Number> (267)
1628316-74-4

>  <ALogP> (267)
4.886

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2

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2

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6

>  <Name> (267)
MI-136.cdx

$$$$
S4569 Fluphenazine (dihydrochloride).cdx
csChFnd80/12301615382D

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>  <Mol_ID> (268)
2510

>  <Formula> (268)
C22H28Cl2F3N3OS

>  <MolWeight> (268)
510.4434296

>  <Item Name> (268)
Fluphenazine (dihydrochloride)

>  <Catalog Number> (268)
S4569

>  <Synonyms> (268)
Prolixin

>  <Target> (268)
Dopamine Receptor

>  <Form> (268)
Salt

>  <URL> (268)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

>  <CAS Number> (268)
146-56-5

>  <ALogP> (268)
5.199

>  <HBA_Count> (268)
0

>  <HBD_Count> (268)
1

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7

>  <Name> (268)
S4569 Fluphenazine (dihydrochloride).cdx

$$$$
ZM241385.cdx
csChFnd80/12301615382D

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>  <Mol_ID> (269)
2529

>  <Formula> (269)
C16H15N7O2

>  <MolWeight> (269)
337.336

>  <Item Name> (269)
ZM241385

>  <Catalog Number> (269)
S8105

>  <Synonyms> (269)
N/A
N/A

>  <Target> (269)
Adenosine Receptor

>  <Form> (269)
Free Base

>  <URL> (269)
http://www.selleckchem.com/products/zm241385.html

>  <CAS Number> (269)
139180-30-6

>  <ALogP> (269)
2.917

>  <HBA_Count> (269)
5

>  <HBD_Count> (269)
3

>  <Num_RotatableBonds> (269)
5

>  <Name> (269)
ZM241385.cdx

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/12301615382D

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>  <Mol_ID> (270)
2552

>  <Formula> (270)
C23H21ClO3

>  <MolWeight> (270)
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>  <Item Name> (270)
Chlorotrianisene

>  <Catalog Number> (270)
S4629

>  <Synonyms> (270)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (270)
Estrogen/progestogen Receptor

>  <Form> (270)
Free Base

>  <URL> (270)
http://www.selleckchem.com/products/chlorotrianisene.html

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569-57-3

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L755507.cdx
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N/A

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Adrenergic Receptor

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Free Base

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http://www.selleckchem.com/products/l755507.html

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159182-43-1

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L755507.cdx

$$$$
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csChFnd80/12301615382D

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Adrenergic Receptor

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Free Base

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S4650 Atipamezole.cdx

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/12301615382D

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Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

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Adrenergic Receptor

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hydrochloride

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http://www.selleckchem.com/products/atipamezole-hydrochloride.html

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104075-48-1

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S4649 Atipamezole hydrochloride.cdx

$$$$
5-Iodotubercidin.cdx
csChFnd80/12301615382D

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NSC 113939, 5-ITu

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Adenosine Receptor

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Free Base

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5-Iodotubercidin.cdx

$$$$
S4679 Terazosin.cdx
csChFnd80/12301615382D

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  5 10  2  0  0  0  0
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 10 13  1  0  0  0  0
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 13 16  1  0  0  0  0
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 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> (275)
2600

>  <Formula> (275)
C19H26ClN5O4

>  <MolWeight> (275)
423.89384

>  <Item Name> (275)
Terazosin

>  <Catalog Number> (275)
S4679

>  <Synonyms> (275)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (275)
Adrenergic Receptor

>  <Form> (275)
hydrochloride

>  <URL> (275)
http://www.selleckchem.com/products/terazosin.html

>  <CAS Number> (275)
63074-08-8

>  <ALogP> (275)
1.762

>  <HBA_Count> (275)
6

>  <HBD_Count> (275)
1

>  <Num_RotatableBonds> (275)
4

>  <Name> (275)
S4679 Terazosin.cdx

$$$$
S4677 Fluoxymesterone.cdx
csChFnd80/12301615382D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.9169    2.8062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1172    2.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7005    2.0948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9169    4.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5750    1.4589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    2.8062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1172    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4991    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077    1.4143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
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  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 11 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
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 18 19  1  0  0  0  0
 20 23  2  0  0  0  0
 13 25  1  1  0  0  0
  6 26  1  6  0  0  0
M  END
>  <Mol_ID> (276)
2601

>  <Formula> (276)
C20H29FO3

>  <MolWeight> (276)
336.4408632

>  <Item Name> (276)
Fluoxymesterone

>  <Catalog Number> (276)
S4677

>  <Synonyms> (276)
Halotestin, Fluoximesterone, Testoral, Ora-Testryl

>  <Target> (276)
Androgen Receptor

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/fluoxymesterone.html

>  <CAS Number> (276)
76-43-7

>  <ALogP> (276)
2.637

>  <HBA_Count> (276)
1

>  <HBD_Count> (276)
1

>  <Num_RotatableBonds> (276)
0

>  <Name> (276)
S4677 Fluoxymesterone.cdx

$$$$
S4673 Etonogestrel.cdx
csChFnd80/12301615382D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3104    4.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3104    2.7391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6471    4.5855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0856    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    5.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6098    2.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0446    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5963    5.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    2.0614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4257    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0703    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  9 15  3  0  0  0  0
 11 16  2  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  1  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (277)
2662

>  <Formula> (277)
C22H28O2

>  <MolWeight> (277)
324.45652

>  <Item Name> (277)
Etonogestrel

>  <Catalog Number> (277)
S4673

>  <Target> (277)
Estrogen/progestogen Receptor

>  <CAS Number> (277)
54048-10-1

>  <ALogP> (277)
4.827

>  <HBA_Count> (277)
1

>  <HBD_Count> (277)
0

>  <Num_RotatableBonds> (277)
1

>  <Name> (277)
S4673 Etonogestrel.cdx

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/12301615382D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.8479    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4810    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6935    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9935    8.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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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  2  0  0  0  0
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  9 10  2  0  0  0  0
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 12  7  1  0  0  0  0
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 17 13  2  0  0  0  0
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 18 19  1  0  0  0  0
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 28 21  1  0  0  0  0
 23 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
M  END
>  <Mol_ID> (278)
2681

>  <Formula> (278)
C25H28N6O

>  <MolWeight> (278)
428.52942

>  <Item Name> (278)
Irbesartan (Avapro)

>  <Catalog Number> (278)
S1507

>  <Synonyms> (278)
BMS-186295, SR-47436

>  <Target> (278)
RAAS

>  <Form> (278)
Free Base

>  <URL> (278)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

>  <CAS Number> (278)
138402-11-6

>  <ALogP> (278)
4.932

>  <Num_RotatableBonds> (278)
7

>  <Name> (278)
IRBESARTAN (irbesartan).cdx

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/12301615382D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.1765    7.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3030    8.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (279)
2695

>  <Formula> (279)
C25H26Cl3N7O

>  <MolWeight> (279)
546.87924

>  <Item Name> (279)
CP-945598 HCl

>  <Catalog Number> (279)
S8012

>  <Synonyms> (279)
N/A

>  <Target> (279)
Cannabinoid Receptor

>  <Form> (279)
HCl

>  <URL> (279)
http://www.selleckchem.com/products/cp-945598-hcl.html

>  <CAS Number> (279)
686347-12-6

>  <ALogP> (279)
4.732

>  <Num_RotatableBonds> (279)
6

>  <Name> (279)
CP 945598 hydrochloride.cdx

$$$$
SB 271046 hydrochloride.cdx
csChFnd80/12301615382D

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M  END
>  <Mol_ID> (280)
2705

>  <Formula> (280)
C20H23Cl2N3O3S2

>  <MolWeight> (280)
488.45092

>  <Item Name> (280)
SB 271046 hydrochloride

>  <Catalog Number> (280)
S2856

>  <Synonyms> (280)
N/A

>  <Target> (280)
5-HT Receptor

>  <Form> (280)
hydrochloride

>  <URL> (280)
http://www.selleckchem.com/products/sb-271046.html

>  <CAS Number> (280)
209481-24-3

>  <ALogP> (280)
4.403

>  <HBA_Count> (280)
3

>  <HBD_Count> (280)
2

>  <Num_RotatableBonds> (280)
5

>  <Name> (280)
SB 271046 hydrochloride.cdx

$$$$
