Cilnidipine.cdx
csChFnd80/03021816092D

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>  <Mol_ID> (1)
167

>  <Formula> (1)
C27H28N2O7

>  <MolWeight> (1)
492.52042

>  <Item Name> (1)
Cilnidipine

>  <Catalog Number> (1)
S1293

>  <Synonyms> (1)
FRC 8653

>  <Target> (1)
Calcium Channel

>  <Form> (1)
Free Base

>  <URL> (1)
http://www.selleckchem.com/products/Cilnidipine.html

>  <CAS Number> (1)
132203-70-4

>  <ALogP> (1)
3.686

>  <HBA_Count> (1)
5

>  <HBD_Count> (1)
1

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12

$$$$
Felodipine.cdx
csChFnd80/03021816092D

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M  END
>  <Mol_ID> (2)
174

>  <Formula> (2)
C18H19Cl2NO4

>  <MolWeight> (2)
384.25376

>  <Item Name> (2)
Felodipine (Plendil)

>  <Catalog Number> (2)
S1885

>  <Synonyms> (2)
Renedil, Feloday

>  <Target> (2)
NULL

>  <Form> (2)
Free Base

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

>  <CAS Number> (2)
72509-76-3

>  <ALogP> (2)
3.549

>  <HBA_Count> (2)
4

>  <HBD_Count> (2)
1

>  <Num_RotatableBonds> (2)
6

$$$$
Etomidate.cdx
csChFnd80/03021816092D

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M  END
>  <Mol_ID> (3)
213

>  <Formula> (3)
C14H16N2O2

>  <MolWeight> (3)
244.28904

>  <Item Name> (3)
Etomidate

>  <Catalog Number> (3)
S1329

>  <Synonyms> (3)
Amidate

>  <Target> (3)
GABA Receptor

>  <Form> (3)
Free Base

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

>  <CAS Number> (3)
33125-97-2

>  <ALogP> (3)
2.379

>  <HBA_Count> (3)
3

>  <HBD_Count> (3)
0

>  <Num_RotatableBonds> (3)
5

$$$$
Flumazenil.cdx
csChFnd80/03021816092D

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M  END
>  <Mol_ID> (4)
215

>  <Formula> (4)
C15H14FN3O3

>  <MolWeight> (4)
303.2883632

>  <Item Name> (4)
Flumazenil

>  <Catalog Number> (4)
S1332

>  <Synonyms> (4)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (4)
GABA Receptor

>  <Form> (4)
Free Base

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

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

>  <ALogP> (4)
1.583

>  <HBA_Count> (4)
4

>  <HBD_Count> (4)
0

>  <Num_RotatableBonds> (4)
3

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/03021816092D

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   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (5)
261

>  <Formula> (5)
C24H35Cl2N3O4

>  <MolWeight> (5)
500.4584

>  <Item Name> (5)
Ranolazine dihydrochloride

>  <Catalog Number> (5)
S1425

>  <Synonyms> (5)
RS 43285-193, RS-43285, Ranexa, renolazine

>  <Target> (5)
Calcium Channel

>  <Form> (5)
Dihydrochloride

>  <URL> (5)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

>  <CAS Number> (5)
95635-56-6

>  <ALogP> (5)
3.755

>  <HBA_Count> (5)
3

>  <HBD_Count> (5)
2

>  <Num_RotatableBonds> (5)
9

$$$$
Repaglinide.cdx
csChFnd80/03021816092D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 17 30  1  6  0  0  0
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M  END
>  <Mol_ID> (6)
262

>  <Formula> (6)
C27H36N2O4

>  <MolWeight> (6)
452.58574

>  <Item Name> (6)
Repaglinide

>  <Catalog Number> (6)
S1426

>  <Synonyms> (6)
Prandin, GlucoNorm, NovoNorm

>  <Target> (6)
Potassium Channel

>  <Form> (6)
Free Base

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

>  <CAS Number> (6)
135062-02-1

>  <ALogP> (6)
5.307

>  <HBA_Count> (6)
3

>  <HBD_Count> (6)
1

>  <Num_RotatableBonds> (6)
10

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/03021816092D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (7)
362

>  <Formula> (7)
C8H5F3N2OS

>  <MolWeight> (7)
234.1983096

>  <Item Name> (7)
Riluzole (Rilutek)

>  <Catalog Number> (7)
S1614

>  <Synonyms> (7)
PK-26124, RP-54274, Rilutek

>  <Target> (7)
Sodium Channel

>  <Form> (7)
Free Base

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

>  <CAS Number> (7)
1744-22-5

>  <ALogP> (7)
3.828

>  <HBA_Count> (7)
2

>  <HBD_Count> (7)
1

>  <Num_RotatableBonds> (7)
2

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/03021816092D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (8)
393

>  <Formula> (8)
C19H21N3O5

>  <MolWeight> (8)
371.38714

>  <Item Name> (8)
Isradipine (Dynacirc)

>  <Catalog Number> (8)
S1662

>  <Synonyms> (8)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin

>  <Target> (8)
Calcium Channel

>  <Form> (8)
Free Base

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

>  <CAS Number> (8)
75695-93-1

>  <ALogP> (8)
2.168

>  <HBA_Count> (8)
7

>  <HBD_Count> (8)
1

>  <Num_RotatableBonds> (8)
6

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/03021816092D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  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
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 12  8  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (9)
409

>  <Formula> (9)
C15H12N2O

>  <MolWeight> (9)
236.26858

>  <Item Name> (9)
Carbamazepine (Carbatrol)

>  <Catalog Number> (9)
S1693

>  <Synonyms> (9)
Equetro, Tegretol, Biston

>  <Target> (9)
Autophagy,Sodium Channel

>  <Form> (9)
Free Base

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

>  <CAS Number> (9)
298-46-4

>  <ALogP> (9)
2.679

>  <HBA_Count> (9)
1

>  <HBD_Count> (9)
1

>  <Num_RotatableBonds> (9)
0

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/03021816092D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (10)
438

>  <Formula> (10)
C21H26N2O7

>  <MolWeight> (10)
418.44034

>  <Item Name> (10)
Nimodipine (Nimotop)

>  <Catalog Number> (10)
S1747

>  <Synonyms> (10)
Nimotop

>  <Target> (10)
Autophagy,Calcium Channel

>  <Form> (10)
Free Base

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

>  <CAS Number> (10)
66085-59-4

>  <ALogP> (10)
2.361

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5

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1

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10

$$$$
Nefiracetam.cdx
csChFnd80/03021816092D

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>  <Mol_ID> (11)
476

>  <Formula> (11)
C14H18N2O2

>  <MolWeight> (11)
246.30492

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Nefiracetam (Translon)

>  <Catalog Number> (11)
S1969

>  <Synonyms> (11)
DM 9384, Translon, DZL-221

>  <Target> (11)
GABA Receptor

>  <Form> (11)
Free Base

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

>  <CAS Number> (11)
77191-36-7

>  <ALogP> (11)
1.443

>  <HBA_Count> (11)
2

>  <HBD_Count> (11)
1

>  <Num_RotatableBonds> (11)
3

$$$$
Nicorandil.cdx
csChFnd80/03021816092D

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M  END
>  <Mol_ID> (12)
477

>  <Formula> (12)
C8H9N3O4

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211.17476

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Nicorandil (Ikorel)

>  <Catalog Number> (12)
S1971

>  <Synonyms> (12)
Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Sigmart

>  <Target> (12)
Potassium Channel

>  <Form> (12)
Free Base

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

>  <CAS Number> (12)
65141-46-0

>  <ALogP> (12)
1.758

>  <HBA_Count> (12)
3

>  <HBD_Count> (12)
1

>  <Num_RotatableBonds> (12)
5

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/03021816092D

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>  <Mol_ID> (13)
596

>  <Formula> (13)
C20H25ClN2O5

>  <MolWeight> (13)
408.8759

>  <Item Name> (13)
Amlodipine (Norvasc)

>  <Catalog Number> (13)
S1905

>  <Synonyms> (13)
Istin, Norvasc, Caduet

>  <Target> (13)
Calcium Channel

>  <Form> (13)
Free Base

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

>  <CAS Number> (13)
88150-42-9

>  <ALogP> (13)
1.576

>  <HBA_Count> (13)
5

>  <HBD_Count> (13)
2

>  <Num_RotatableBonds> (13)
10

$$$$
Tolbutamide.cdx
csChFnd80/03021816092D

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>  <Mol_ID> (14)
609

>  <Formula> (14)
C12H18N2O3S

>  <MolWeight> (14)
270.34792

>  <Item Name> (14)
Tolbutamide

>  <Catalog Number> (14)
S2443

>  <Synonyms> (14)
N/A

>  <Target> (14)
Potassium Channel

>  <Form> (14)
Free Base

>  <URL> (14)
http://www.selleckchem.com/products/tolbutamide.html

>  <CAS Number> (14)
64-77-7

>  <ALogP> (14)
2.336

>  <HBA_Count> (14)
3

>  <HBD_Count> (14)
2

>  <Num_RotatableBonds> (14)
5

$$$$
Chlorpromazine HCl.cdx
csChFnd80/03021816092D

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    5.7452    6.2563    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  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
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (15)
655

>  <Formula> (15)
C17H20Cl2N2S

>  <MolWeight> (15)
355.3251

>  <Item Name> (15)
Chlorpromazine HCl

>  <Catalog Number> (15)
S2456

>  <Synonyms> (15)
Promacid

>  <Target> (15)
Dopamine Receptor, Potassium Channel

>  <Form> (15)
Hydrochloride

>  <URL> (15)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

>  <CAS Number> (15)
69-09-0

>  <ALogP> (15)
5.121

>  <HBA_Count> (15)
0

>  <HBD_Count> (15)
0

>  <Num_RotatableBonds> (15)
4

$$$$
Manidipine.cdx
csChFnd80/03021816092D

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (16)
669

>  <Formula> (16)
C35H38N4O6

>  <MolWeight> (16)
610.69942

>  <Item Name> (16)
Manidipine (Manyper)

>  <Catalog Number> (16)
S2481

>  <Synonyms> (16)
Artedil, Iperten

>  <Target> (16)
Calcium Channel

>  <Form> (16)
Free Base

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

>  <CAS Number> (16)
89226-50-6

>  <ALogP> (16)
5.058

>  <HBA_Count> (16)
4

>  <HBD_Count> (16)
1

>  <Num_RotatableBonds> (16)
12

$$$$
nateglinide.cdx
csChFnd80/03021816092D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (17)
680

>  <Formula> (17)
C19H27NO3

>  <MolWeight> (17)
317.42258

>  <Item Name> (17)
Nateglinide (Starlix)

>  <Catalog Number> (17)
S2489

>  <Synonyms> (17)
Starlix

>  <Target> (17)
Potassium Channel

>  <Form> (17)
Free Base

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

>  <CAS Number> (17)
105816-04-4

>  <ALogP> (17)
3.981

>  <HBA_Count> (17)
2

>  <HBD_Count> (17)
1

>  <Num_RotatableBonds> (17)
6

$$$$
Nitrendipine.cdx
csChFnd80/03021816092D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 10  1  0  0  0  0
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 14 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (18)
682

>  <Formula> (18)
C18H20N2O6

>  <MolWeight> (18)
360.3612

>  <Item Name> (18)
Nitrendipine

>  <Catalog Number> (18)
S2491

>  <Synonyms> (18)
N/A

>  <Target> (18)
Calcium Channel

>  <Form> (18)
Free Base

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

>  <CAS Number> (18)
39562-70-4

>  <ALogP> (18)
2.115

>  <HBA_Count> (18)
4

>  <HBD_Count> (18)
1

>  <Num_RotatableBonds> (18)
7

$$$$
Phenytoin sodium.cdx
csChFnd80/03021816092D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.3322    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  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 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  9  1  0  0  0  0
M  END
>  <Mol_ID> (19)
701

>  <Formula> (19)
C15H11N2NaO2

>  <MolWeight> (19)
274.24981

>  <Item Name> (19)
Phenytoin sodium (Dilantin)

>  <Catalog Number> (19)
S2524

>  <Synonyms> (19)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek

>  <Target> (19)
Sodium Channel

>  <Form> (19)
Sodium Salt

>  <URL> (19)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

>  <CAS Number> (19)
630-93-3

>  <ALogP> (19)
2.084

>  <HBA_Count> (19)
2

>  <HBD_Count> (19)
1

>  <Num_RotatableBonds> (19)
2

$$$$
Ginkgolide A.cdx
csChFnd80/03021816092D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9572    6.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    6.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    5.8985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2891    8.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813    3.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792    6.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  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
  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  8  1  0  0  0  0
  7 14  1  6  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 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 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (20)
778

>  <Formula> (20)
C20H24O9

>  <MolWeight> (20)
408.39916

>  <Item Name> (20)
Ginkgolide A

>  <Catalog Number> (20)
S2026

>  <Synonyms> (20)
BN52020

>  <Target> (20)
GABA Receptor

>  <Form> (20)
Free Base

>  <URL> (20)
http://www.selleckchem.com/products/ginkgolide-a.html

>  <CAS Number> (20)
15291-75-5

>  <ALogP> (20)
-0.022

>  <HBA_Count> (20)
7

>  <HBD_Count> (20)
1

>  <Num_RotatableBonds> (20)
1

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/03021816092D

 18 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (21)
810

>  <Formula> (21)
C6H13Cl2N7O3

>  <MolWeight> (21)
302.11852

>  <Item Name> (21)
Amiloride hydrochloride dihydrate

>  <Catalog Number> (21)
S2560

>  <Synonyms> (21)
MK-870

>  <Target> (21)
Sodium Channel

>  <Form> (21)
hydrochloride & dihydrate

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

>  <CAS Number> (21)
17440-83-4

>  <ALogP> (21)
-0.78

>  <HBA_Count> (21)
3

>  <HBD_Count> (21)
4

>  <Num_RotatableBonds> (21)
2

$$$$
Benidipine hydrochloride.cdx
csChFnd80/03021816092D

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.1033    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.3434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.5434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5240    9.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    7.8434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  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  7  2  0  0  0  0
  7  2  1  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  1  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  9 25  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 16 35  1  0  0  0  0
  7 15  1  0  0  0  0
 15 36  2  0  0  0  0
  3 17  1  0  0  0  0
 17 37  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (22)
831

>  <Formula> (22)
C28H32ClN3O6

>  <MolWeight> (22)
542.02318

>  <Item Name> (22)
Benidipine hydrochloride

>  <Catalog Number> (22)
S2017

>  <Synonyms> (22)
N/A

>  <Target> (22)
calcium channel

>  <Form> (22)
Hydrochloride

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

>  <CAS Number> (22)
91599-74-5

>  <ALogP> (22)
4.36

>  <HBA_Count> (22)
4

>  <HBD_Count> (22)
1

>  <Num_RotatableBonds> (22)
9

$$$$
Lacidipine.cdx
csChFnd80/03021816092D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  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
  5 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
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (23)
836

>  <Formula> (23)
C26H33NO6

>  <MolWeight> (23)
455.54332

>  <Item Name> (23)
Lacidipine (Lacipil, Motens)

>  <Catalog Number> (23)
S1994

>  <Synonyms> (23)
Lacipil, Motens

>  <Target> (23)
Calcium Channel

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (23)
103890-78-4

>  <ALogP> (23)
3.824

>  <HBA_Count> (23)
6

>  <HBD_Count> (23)
1

>  <Num_RotatableBonds> (23)
11

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/03021816092D

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M  END
>  <Mol_ID> (24)
842

>  <Formula> (24)
C15H25ClN2O2

>  <MolWeight> (24)
300.8242

>  <Item Name> (24)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (24)
S2573

>  <Synonyms> (24)
N/A

>  <Target> (24)
Calcium Channel

>  <Form> (24)
Hydrochloride

>  <URL> (24)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (24)
136-47-0

>  <ALogP> (24)
3.343

>  <HBA_Count> (24)
2

>  <HBD_Count> (24)
1

>  <Num_RotatableBonds> (24)
9

$$$$
Gliclazide.cdx
csChFnd80/03021816092D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (25)
876

>  <Formula> (25)
C15H21N3O3S

>  <MolWeight> (25)
323.41054

>  <Item Name> (25)
Gliclazide (Diamicron)

>  <Catalog Number> (25)
S2601

>  <Synonyms> (25)
N/A

>  <Target> (25)
Potassium Channel

>  <Form> (25)
Free Base

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

>  <CAS Number> (25)
21187-98-4

>  <ALogP> (25)
1.905

>  <HBA_Count> (25)
3

>  <HBD_Count> (25)
2

>  <Num_RotatableBonds> (25)
3

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/03021816092D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (26)
913

>  <Formula> (26)
C25H30ClI2NO3

>  <MolWeight> (26)
681.77254

>  <Item Name> (26)
Amiodarone HCl

>  <Catalog Number> (26)
S1979

>  <Synonyms> (26)
N/A

>  <Target> (26)
Potassium Channel

>  <Form> (26)
Hydrochloride

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

>  <CAS Number> (26)
19774-82-4

>  <ALogP> (26)
7.62

>  <HBA_Count> (26)
3

>  <HBD_Count> (26)
0

>  <Num_RotatableBonds> (26)
11

$$$$
A-803467.cdx
csChFnd80/03021816092D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (27)
939

>  <Formula> (27)
C19H16ClNO4

>  <MolWeight> (27)
357.78764

>  <Item Name> (27)
A-803467

>  <Catalog Number> (27)
S2785

>  <Synonyms> (27)
N/A

>  <Target> (27)
Sodium Channel

>  <Form> (27)
Free Base

>  <URL> (27)
http://www.selleckchem.com/products/a-803467.html

>  <CAS Number> (27)
944261-79-4

>  <ALogP> (27)
4.451

>  <HBA_Count> (27)
4

>  <HBD_Count> (27)
1

>  <Num_RotatableBonds> (27)
5

$$$$
Lamotrigine.cdx
csChFnd80/03021816092D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (28)
949

>  <Formula> (28)
C9H7Cl2N5

>  <MolWeight> (28)
256.09138

>  <Item Name> (28)
Lamotrigine

>  <Catalog Number> (28)
S3024

>  <Synonyms> (28)
N/A

>  <Target> (28)
Sodium Channel

>  <Form> (28)
Free Base

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

>  <CAS Number> (28)
84057-84-1

>  <ALogP> (28)
2.426

>  <HBA_Count> (28)
3

>  <HBD_Count> (28)
2

>  <Num_RotatableBonds> (28)
1

$$$$
ML133 HCL.cdx
csChFnd80/03021816092D

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M  END
>  <Mol_ID> (29)
974

>  <Formula> (29)
C19H20ClNO

>  <MolWeight> (29)
313.8212

>  <Item Name> (29)
ML133 HCL

>  <Catalog Number> (29)
S2825

>  <Synonyms> (29)
N/A

>  <Target> (29)
Potassium Channel

>  <Form> (29)
Hydrochloride

>  <URL> (29)
http://www.selleckchem.com/products/Ml-133-hcl.html

>  <CAS Number> (29)
1222781-70-5

>  <ALogP> (29)
4.225

>  <HBA_Count> (29)
1

>  <HBD_Count> (29)
1

>  <Num_RotatableBonds> (29)
5

$$$$
Sodium valproate.cdx
csChFnd80/03021816092D

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M  END
>  <Mol_ID> (30)
977

>  <Formula> (30)
C8H15NaO2

>  <MolWeight> (30)
166.19327

>  <Item Name> (30)
Valproic acid sodium salt (Sodium valproate)

>  <Catalog Number> (30)
S1168

>  <Synonyms> (30)
N/A

>  <Target> (30)
GABA Receptor, HDAC

>  <Form> (30)
Sodium salt 

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

>  <CAS Number> (30)
1069-66-5

>  <ALogP> (30)
1.275

>  <HBA_Count> (30)
0

>  <HBD_Count> (30)
0

>  <Num_RotatableBonds> (30)
5

$$$$
Rufinamide.cdx
csChFnd80/03021816092D

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M  END
>  <Mol_ID> (31)
983

>  <Formula> (31)
C10H8F2N4O

>  <MolWeight> (31)
238.1935264

>  <Item Name> (31)
Rufinamide (Banzel)

>  <Catalog Number> (31)
S1256

>  <Synonyms> (31)
Banzel

>  <Target> (31)
Sodium Channel

>  <Form> (31)
Free Base

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

>  <CAS Number> (31)
106308-44-5

>  <ALogP> (31)
1.437

>  <HBA_Count> (31)
3

>  <HBD_Count> (31)
1

>  <Num_RotatableBonds> (31)
3

$$$$
Gliquidone.cdx
csChFnd80/03021816092D

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M  END
>  <Mol_ID> (32)
996

>  <Formula> (32)
C27H33N3O6S

>  <MolWeight> (32)
527.63242

>  <Item Name> (32)
Gliquidone

>  <Catalog Number> (32)
S3151

>  <Synonyms> (32)
Glurenorm

>  <Target> (32)
Potassium Channel

>  <Form> (32)
Free Base

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

>  <CAS Number> (32)
33342-05-1

>  <ALogP> (32)
4.214

>  <HBA_Count> (32)
6

>  <HBD_Count> (32)
2

>  <Num_RotatableBonds> (32)
7

$$$$
Azelnidipine.cdx
csChFnd80/03021816092D

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 31 38  1  0  0  0  0
 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (33)
1043

>  <Formula> (33)
C33H34N4O6

>  <MolWeight> (33)
582.64626

>  <Item Name> (33)
Azelnidipine

>  <Catalog Number> (33)
S3053

>  <Synonyms> (33)
N/A

>  <Target> (33)
Calcium Channel

>  <Form> (33)
Free Base

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

>  <CAS Number> (33)
123524-52-7

>  <ALogP> (33)
4.941

>  <HBA_Count> (33)
4

>  <HBD_Count> (33)
2

>  <Num_RotatableBonds> (33)
11

$$$$
Gambogic acid.cdx
csChFnd80/03021816092D

 46 51  0  0  0  0  0  0  0  0999 V2000
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    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0705    6.6563    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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 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (34)
1057

>  <Formula> (34)
C38H44O8

>  <MolWeight> (34)
628.75116

>  <Item Name> (34)
Gambogic Acid

>  <Catalog Number> (34)
S2448

>  <Synonyms> (34)
N/A

>  <Target> (34)
Bcl-2,Caspase

>  <Form> (34)
Free Base

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

>  <CAS Number> (34)
2752-65-0

>  <ALogP> (34)
6.957

>  <HBA_Count> (34)
6

>  <HBD_Count> (34)
1

>  <Num_RotatableBonds> (34)
8

$$$$
Oxcarbazepine.cdx
csChFnd80/03021816092D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
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 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (35)
1121

>  <Formula> (35)
C15H12N2O2

>  <MolWeight> (35)
252.26798

>  <Item Name> (35)
Oxcarbazepine

>  <Catalog Number> (35)
S1391

>  <Synonyms> (35)
Trileptal

>  <Target> (35)
Sodium Channel

>  <Form> (35)
Free Base

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

>  <CAS Number> (35)
28721-07-5

>  <ALogP> (35)
2.131

>  <HBA_Count> (35)
2

>  <HBD_Count> (35)
1

>  <Num_RotatableBonds> (35)
0

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/03021816092D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 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  8  1  0  0  0  0
 17 20  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (36)
1140

>  <Formula> (36)
C26H28Cl2F2N2

>  <MolWeight> (36)
477.4167264

>  <Item Name> (36)
Flunarizine 2HCl

>  <Catalog Number> (36)
S2030

>  <Synonyms> (36)
N/A

>  <Target> (36)
Calcium Channel

>  <Form> (36)
2HCl

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

>  <CAS Number> (36)
30484-77-6

>  <ALogP> (36)
6.699

>  <HBA_Count> (36)
0

>  <HBD_Count> (36)
0

>  <Num_RotatableBonds> (36)
6

$$$$
Cleviprex.cdx
csChFnd80/03021816092D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.8646    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6500    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (37)
1155

>  <Formula> (37)
C21H23Cl2NO6

>  <MolWeight> (37)
456.31642

>  <Item Name> (37)
Clevidipine Butyrate

>  <Catalog Number> (37)
S2080

>  <Synonyms> (37)
N/A

>  <Target> (37)
Calcium Channel

>  <Form> (37)
Free Base

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

>  <CAS Number> (37)
167221-71-8

>  <ALogP> (37)
4.145

>  <HBA_Count> (37)
6

>  <HBD_Count> (37)
1

>  <Num_RotatableBonds> (37)
10

$$$$

csChFnd80/03021816092D

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 43 46  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (38)
1165

>  <Formula> (38)
C44H76N4O10S2

>  <MolWeight> (38)
885.22504

>  <Item Name> (38)
Ibutilide fumarate

>  <Catalog Number> (38)
S2118

>  <Synonyms> (38)
N/A

>  <Target> (38)
Sodium Channel

>  <Form> (38)
Fumarate

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

>  <CAS Number> (38)
122647-32-9

>  <ALogP> (38)
1.954

>  <HBA_Count> (38)
6

>  <HBD_Count> (38)
4

>  <Num_RotatableBonds> (38)
30

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/03021816092D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (39)
1175

>  <Formula> (39)
C19H19N3O6

>  <MolWeight> (39)
385.37066

>  <Item Name> (39)
Nilvadipine (ARC029)

>  <Catalog Number> (39)
S2721

>  <Synonyms> (39)
N/A

>  <Target> (39)
Calcium Channel

>  <Form> (39)
Free Base

>  <URL> (39)
http://www.selleckchem.com/products/nilvadipine-arc029.html

>  <CAS Number> (39)
75530-68-6

>  <ALogP> (39)
2.087

>  <HBA_Count> (39)
4

>  <HBD_Count> (39)
1

>  <Num_RotatableBonds> (39)
7

$$$$
Niflumic acid.cdx
csChFnd80/03021816092D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (40)
1180

>  <Formula> (40)
C13H9F3N2O2

>  <MolWeight> (40)
282.2179696

>  <Item Name> (40)
Niflumic acid

>  <Catalog Number> (40)
S3018

>  <Synonyms> (40)
N/A

>  <Target> (40)
GABA Receptor

>  <Form> (40)
Free Base

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

>  <CAS Number> (40)
4394-00-7

>  <ALogP> (40)
3.34

>  <HBA_Count> (40)
2

>  <HBD_Count> (40)
1

>  <Num_RotatableBonds> (40)
4

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/03021816092D

 22 21  0  0  0  0  0  0  0  0999 V2000
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   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (41)
1185

>  <Formula> (41)
C16H27ClN2O3

>  <MolWeight> (41)
330.85018

>  <Item Name> (41)
Proparacaine HCl

>  <Catalog Number> (41)
S1828

>  <Synonyms> (41)
N/A

>  <Target> (41)
Sodium Channel

>  <Form> (41)
Hydrochloride

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

>  <CAS Number> (41)
5875-06-9

>  <ALogP> (41)
3.013

>  <HBA_Count> (41)
3

>  <HBD_Count> (41)
1

>  <Num_RotatableBonds> (41)
10

$$$$
TAK-438.cdx
csChFnd80/03021816092D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.8201    2.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6621    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0805    1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1531    3.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1636    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1612    5.1626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    5.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    4.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6983    4.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4859    4.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1232    2.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 18  1  0  0  0  0
  2  6  1  0  0  0  0
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 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (42)
1210

>  <Formula> (42)
C21H20FN3O6S

>  <MolWeight> (42)
461.4634032

>  <Item Name> (42)
Vonoprazan Fumarate (TAK-438)

>  <Catalog Number> (42)
S8016

>  <Synonyms> (42)
N/A

>  <Target> (42)
Potassium Channel

>  <Form> (42)
Fumarate

>  <URL> (42)
http://www.selleckchem.com/products/tak-438.html

>  <CAS Number> (42)
1260141-27-2

>  <ALogP> (42)
0.017

>  <HBA_Count> (42)
5

>  <HBD_Count> (42)
1

>  <Num_RotatableBonds> (42)
7

$$$$
procaine hydrochloride.cdx
csChFnd80/03021816092D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    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
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (43)
1238

>  <Formula> (43)
C13H21ClN2O2

>  <MolWeight> (43)
272.77104

>  <Item Name> (43)
Procaine (Novocaine) HCl

>  <Catalog Number> (43)
S4023

>  <Synonyms> (43)
N/A

>  <Target> (43)
Sodium Channel

>  <Form> (43)
HCl

>  <URL> (43)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

>  <CAS Number> (43)
51-05-8

>  <ALogP> (43)
2.157

>  <HBA_Count> (43)
2

>  <HBD_Count> (43)
1

>  <Num_RotatableBonds> (43)
7

$$$$
Dibucaine HCL.cdx
csChFnd80/03021816092D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (44)
1267

>  <Formula> (44)
C20H30ClN3O2

>  <MolWeight> (44)
379.9241

>  <Item Name> (44)
Dibucaine (Cinchocaine) HCl

>  <Catalog Number> (44)
S4038

>  <Synonyms> (44)
N/A

>  <Target> (44)
Sodium Channel

>  <Form> (44)
hydrochloride

>  <URL> (44)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

>  <CAS Number> (44)
61-12-1

>  <ALogP> (44)
4.294

>  <HBA_Count> (44)
3

>  <HBD_Count> (44)
1

>  <Num_RotatableBonds> (44)
10

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/03021816092D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    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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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (45)
1298

>  <Formula> (45)
C12H11N7

>  <MolWeight> (45)
253.26264

>  <Item Name> (45)
Triamterene

>  <Catalog Number> (45)
S4080

>  <Synonyms> (45)
N/A

>  <Target> (45)
Sodium Channel

>  <Form> (45)
Free Base

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

>  <CAS Number> (45)
396-01-0

>  <ALogP> (45)
1.017

>  <HBA_Count> (45)
4

>  <HBD_Count> (45)
3

>  <Num_RotatableBonds> (45)
1

$$$$
Tenatoprazole.cdx
csChFnd80/03021816092D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4303    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4095    1.3854    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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   10.5096    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    0.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2098    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2096    3.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 20 14  1  0  0  0  0
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 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (46)
1725

>  <Formula> (46)
C16H18N4O3S

>  <MolWeight> (46)
346.40412

>  <Item Name> (46)
Tenatoprazole

>  <Catalog Number> (46)
S4212

>  <Synonyms> (46)
N/A

>  <Target> (46)
Proton Pump

>  <Form> (46)
Free Base

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

>  <CAS Number> (46)
113712-98-4

>  <ALogP> (46)
2.488

>  <HBA_Count> (46)
6

>  <HBD_Count> (46)
1

>  <Num_RotatableBonds> (46)
5

$$$$
Digoxin .cdx
csChFnd80/03021816092D

 61 68  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.7650    8.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.7000    0.0000 H   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  1  0  0  0  0
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 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 44 39  1  0  0  0  0
 26 45  1  1  0  0  0
 27 46  1  1  0  0  0
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 18 50  1  1  0  0  0
 17 51  1  1  0  0  0
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 39 59  1  6  0  0  0
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M  END
>  <Mol_ID> (47)
1769

>  <Formula> (47)
C41H64O14

>  <MolWeight> (47)
780.93846

>  <Item Name> (47)
Digoxin

>  <Catalog Number> (47)
S4290

>  <Synonyms> (47)
N/A

>  <Target> (47)
Sodium Channel

>  <Form> (47)
Free Base

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

>  <CAS Number> (47)
20830-75-5

>  <ALogP> (47)
1.999

>  <HBA_Count> (47)
8

>  <HBD_Count> (47)
5

>  <Num_RotatableBonds> (47)
7

$$$$
Procainamide hydrochloride.cdx
csChFnd80/03021816092D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (48)
1773

>  <Formula> (48)
C13H22ClN3O

>  <MolWeight> (48)
271.78628

>  <Item Name> (48)
Procainamide HCl

>  <Catalog Number> (48)
S4294

>  <Synonyms> (48)
N/A

>  <Target> (48)
Sodium Channel

>  <Form> (48)
Hydrochloride

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

>  <CAS Number> (48)
614-39-1

>  <ALogP> (48)
1.509

>  <HBA_Count> (48)
1

>  <HBD_Count> (48)
2

>  <Num_RotatableBonds> (48)
6

$$$$
Ouabain Octahydrate.cdx
csChFnd80/03021816092D

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 31 32  1  0  0  0  0
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 32 34  1  1  0  0  0
 33 36  1  6  0  0  0
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 10 14  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
>  <Mol_ID> (49)
1788

>  <Formula> (49)
C29H60O20

>  <MolWeight> (49)
728.7747

>  <Item Name> (49)
Ouabain

>  <Catalog Number> (49)
S4016

>  <Synonyms> (49)
N/A

>  <Target> (49)
Sodium Channel

>  <Form> (49)
8hydrate

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

>  <CAS Number> (49)
630-60-4

>  <ALogP> (49)
-3.829

>  <HBA_Count> (49)
4

>  <HBD_Count> (49)
6

>  <Num_RotatableBonds> (49)
4

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/03021816092D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (50)
1837

>  <Formula> (50)
C18H29ClN2O

>  <MolWeight> (50)
324.88866

>  <Item Name> (50)
Levobupivacaine HCl

>  <Catalog Number> (50)
S4061

>  <Synonyms> (50)
N/A

>  <Target> (50)
Sodium Channel

>  <Form> (50)
Hydrochloride

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

>  <CAS Number> (50)
27262-48-2

>  <ALogP> (50)
4.692

>  <HBA_Count> (50)
1

>  <HBD_Count> (50)
1

>  <Num_RotatableBonds> (50)
5

$$$$
Endoxifen HCl.cdx
csChFnd80/03021816092D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1712    5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    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
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 19  7  1  0  0  0  0
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 26 27  1  0  0  0  0
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M  END
>  <Mol_ID> (51)
1964

>  <Formula> (51)
C25H28ClNO2

>  <MolWeight> (51)
409.94832

>  <Item Name> (51)
Endoxifen HCl

>  <Catalog Number> (51)
S7839

>  <Synonyms> (51)
N/A

>  <Target> (51)
Estrogen/progestogen Receptor

>  <Form> (51)
Hydrochloride

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

>  <CAS Number> (51)
1032008-74-4

>  <ALogP> (51)
5.923

>  <HBA_Count> (51)
1

>  <HBD_Count> (51)
2

>  <Num_RotatableBonds> (51)
8

$$$$
Nefopam HCl.cdx
csChFnd80/03021816092D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  2  1  0  0  0  0
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 18 13  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (52)
2169

>  <Formula> (52)
C17H20ClNO

>  <MolWeight> (52)
289.7998

>  <Item Name> (52)
Nefopam HCl

>  <Catalog Number> (52)
S4180

>  <Synonyms> (52)
N/A

>  <Target> (52)
Others

>  <Form> (52)
Hydrochloride

>  <URL> (52)
http://www.selleckchem.com/products/nefopam-hcl.html

>  <CAS Number> (52)
23327-57-3

>  <ALogP> (52)
3.52

>  <HBA_Count> (52)
1

>  <HBD_Count> (52)
0

>  <Num_RotatableBonds> (52)
1

$$$$
Bay K 8644.cdx
csChFnd80/03021816092D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (53)
2268

>  <Formula> (53)
C16H15F3N2O4

>  <MolWeight> (53)
356.2965096

>  <Item Name> (53)
Bay K 8644

>  <Catalog Number> (53)
S7924

>  <Synonyms> (53)
N/A

>  <Target> (53)
Calcium Channel

>  <Form> (53)
Free Base

>  <URL> (53)
http://www.selleckchem.com/products/bay-k-8644.html

>  <CAS Number> (53)
71145-03-4

>  <ALogP> (53)
2.673

>  <HBA_Count> (53)
2

>  <HBD_Count> (53)
1

>  <Num_RotatableBonds> (53)
5

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/03021816092D

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    3.6428    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    1.4355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
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 25 28  1  0  0  0  0
 12 24  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
>  <Mol_ID> (54)
2376

>  <Formula> (54)
C36H42ClN3O6

>  <MolWeight> (54)
648.18818

>  <Item Name> (54)
Lercanidipine (hydrochloride)

>  <Catalog Number> (54)
S4597

>  <Synonyms> (54)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (54)
Calcium Channel

>  <Form> (54)
hydrochloride

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

>  <CAS Number> (54)
132866-11-6

>  <ALogP> (54)
6.514

>  <HBA_Count> (54)
4

>  <HBD_Count> (54)
1

>  <Num_RotatableBonds> (54)
14

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/03021816092D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    8.2676    4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1229    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    5.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    7.3408    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
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  1  4  2  0  0  0  0
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M  END
>  <Mol_ID> (55)
2393

>  <Formula> (55)
C13H6Cl6O2

>  <MolWeight> (55)
406.90354

>  <Item Name> (55)
Hexachlorophene

>  <Catalog Number> (55)
S4632

>  <Synonyms> (55)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (55)
Potassium Channel

>  <Form> (55)
Free Base

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

>  <CAS Number> (55)
70-30-4

>  <ALogP> (55)
7.307

>  <HBA_Count> (55)
0

>  <HBD_Count> (55)
2

>  <Num_RotatableBonds> (55)
2

$$$$
S4630 Diazoxide.cdx
csChFnd80/03021816092D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (56)
2394

>  <Formula> (56)
C8H7ClN2O2S

>  <MolWeight> (56)
230.67138

>  <Item Name> (56)
Diazoxide

>  <Catalog Number> (56)
S4630

>  <Synonyms> (56)
Sch-6783, SRG-95213, Proglycem

>  <Target> (56)
Potassium Channel

>  <Form> (56)
Free Base

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

>  <CAS Number> (56)
364-98-7

>  <ALogP> (56)
1.196

>  <HBA_Count> (56)
3

>  <HBD_Count> (56)
1

>  <Num_RotatableBonds> (56)
0

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/03021816092D

 13 12  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1722    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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  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (57)
2463

>  <Formula> (57)
C9H12ClNO2

>  <MolWeight> (57)
201.65008

>  <Item Name> (57)
Benzocaine hydrochloride

>  <Catalog Number> (57)
S4669

>  <Synonyms> (57)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (57)
Sodium Channel

>  <Form> (57)
hydrochloride

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

>  <CAS Number> (57)
23239-88-5

>  <ALogP> (57)
1.669

>  <HBA_Count> (57)
2

>  <HBD_Count> (57)
1

>  <Num_RotatableBonds> (57)
3

$$$$
Vinpocetine.cdx
csChFnd80/03021816092D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (58)
2518

>  <Formula> (58)
C22H26N2O2

>  <MolWeight> (58)
350.45404

>  <Item Name> (58)
Vinpocetine (Cavinton)

>  <Catalog Number> (58)
S2110

>  <Synonyms> (58)
N/A

>  <Target> (58)
Sodium Channel

>  <Form> (58)
Free Base

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

>  <CAS Number> (58)
42971-09-5

>  <ALogP> (58)
4.294

>  <Num_RotatableBonds> (58)
4

$$$$
Propafenone(Rytmonorm) HCl.cdx
csChFnd80/03021816092D

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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (59)
2533

>  <Formula> (59)
C21H28ClNO3

>  <MolWeight> (59)
377.90492

>  <Item Name> (59)
Propafenone HCl

>  <Catalog Number> (59)
S2500

>  <Synonyms> (59)
Rythmol SR, Rytmonorm

>  <Target> (59)
Sodium Channel

>  <Form> (59)
Hydrochloride

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

>  <CAS Number> (59)
34183-22-7

>  <ALogP> (59)
3.673

>  <HBA_Count> (59)
2

>  <HBD_Count> (59)
2

>  <Num_RotatableBonds> (59)
11

$$$$
S4727 Cinnarizine.cdx
csChFnd80/03021816092D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (60)
2567

>  <Formula> (60)
C26H28N2

>  <MolWeight> (60)
368.51392

>  <Item Name> (60)
Cinnarizine

>  <Catalog Number> (60)
S4727

>  <Synonyms> (60)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (60)
Calcium Channel

>  <Form> (60)
Free Base

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

>  <CAS Number> (60)
298-57-7

>  <ALogP> (60)
5.524

>  <HBA_Count> (60)
0

>  <HBD_Count> (60)
0

>  <Num_RotatableBonds> (60)
6

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/03021816092D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (61)
2578

>  <Formula> (61)
C10H20O

>  <MolWeight> (61)
156.2652

>  <Item Name> (61)
(-)-Menthol

>  <Catalog Number> (61)
S4714

>  <Synonyms> (61)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (61)
Others

>  <Form> (61)
Free Base

>  <URL> (61)
http://www.selleckchem.com/products/-menthol.html

>  <CAS Number> (61)
2216-51-5

>  <ALogP> (61)
2.779

>  <HBA_Count> (61)
0

>  <HBD_Count> (61)
1

>  <Num_RotatableBonds> (61)
1

$$$$
Shikonin.cdx
csChFnd80/03021816092D

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M  END
>  <Mol_ID> (62)
2582

>  <Formula> (62)
C16H16O5

>  <MolWeight> (62)
288.29524

>  <Item Name> (62)
Shikonin

>  <Catalog Number> (62)
S8279

>  <Synonyms> (62)
N/A

>  <Target> (62)
Others

>  <Form> (62)
Free Base

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

>  <CAS Number> (62)
517-89-5

>  <ALogP> (62)
2.444

>  <HBA_Count> (62)
2

>  <HBD_Count> (62)
3

>  <Num_RotatableBonds> (62)
3

$$$$
Pantoprazole.cdx
csChFnd80/03021816092D

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M  END
>  <Mol_ID> (63)
2594

>  <Formula> (63)
C16H15F2N3O4S

>  <MolWeight> (63)
383.3698064

>  <Item Name> (63)
Pantoprazole (Protonix)

>  <Catalog Number> (63)
S2105

>  <Synonyms> (63)
N/A

>  <Target> (63)
Proton Pump

>  <Form> (63)
Free Base

>  <URL> (63)
http://www.selleckchem.com/products/pantoprazole-protonix.html

>  <CAS Number> (63)
102625-70-7

>  <ALogP> (63)
2.737

>  <HBA_Count> (63)
6

>  <HBD_Count> (63)
1

>  <Num_RotatableBonds> (63)
7

$$$$
YM-58483 (BTP2).cdx
csChFnd80/03021816092D

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>  <Mol_ID> (64)
2633

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C15H9F6N5OS

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421.3202792

>  <Item Name> (64)
YM-58483 (BTP2)

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S8380

>  <Synonyms> (64)
N/A

>  <Target> (64)
Calcium Channel

>  <Form> (64)
Free Base

>  <URL> (64)
http://www.selleckchem.com/products/ym-58483-btp2.html

>  <CAS Number> (64)
223499-30-7

>  <ALogP> (64)
4.564

>  <HBA_Count> (64)
4

>  <HBD_Count> (64)
1

>  <Num_RotatableBonds> (64)
5

$$$$
S4733 Retigabine.cdx
csChFnd80/03021816092D

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>  <Mol_ID> (65)
2650

>  <Formula> (65)
C16H18FN3O2

>  <MolWeight> (65)
303.3314232

>  <Item Name> (65)
Retigabine

>  <Catalog Number> (65)
S4733

>  <Synonyms> (65)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid|D-23129

>  <Target> (65)
Potassium Channel

>  <Form> (65)
Free Base

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

>  <CAS Number> (65)
150812-12-7

>  <ALogP> (65)
2.793

>  <HBA_Count> (65)
2

>  <HBD_Count> (65)
3

>  <Num_RotatableBonds> (65)
6

$$$$
GSK2193874.cdx
csChFnd80/03021816092D

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>  <Mol_ID> (66)
2753

>  <Formula> (66)
C37H38BrF3N4O

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>  <Synonyms> (66)
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>  <Target> (66)
TRPV

>  <Form> (66)
Free Base

>  <URL> (66)
http://www.selleckchem.com/products/gsk2193874.html

>  <CAS Number> (66)
1336960-13-4

>  <ALogP> (66)
7.893

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2

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1

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8

$$$$
A-317491.cdx
csChFnd80/03021816092D

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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  2  8  1  0  0  0  0
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  3 10  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 14 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 14  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 34 35  1  0  0  0  0
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 36 31  1  0  0  0  0
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  8 38  2  0  0  0  0
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  9 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  2  0  0  0  0
M  END
>  <Mol_ID> (67)
2775

>  <Formula> (67)
C33H27NO8

>  <MolWeight> (67)
565.56938

>  <Item Name> (67)
A-317491

>  <Catalog Number> (67)
S8519

>  <Synonyms> (67)
N/A

>  <Target> (67)
P2X2/3,P2X3

>  <Form> (67)
free base

>  <URL> (67)
http://www.selleckchem.com/products/a-317491.html

>  <CAS Number> (67)
475205-49-3

>  <ALogP> (67)
5.876

>  <HBA_Count> (67)
5

>  <HBD_Count> (67)
0

>  <Num_RotatableBonds> (67)
9

$$$$
S3700 DHBP (dibromide).cdx
csChFnd80/03021816092D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9532    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3812    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5983    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0308    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2432    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4556    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6681    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8805    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0929    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    2.3289    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   15.8561    2.5476    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  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
M  END
>  <Mol_ID> (68)
2821

>  <Formula> (68)
C24H38Br2N2

>  <MolWeight> (68)
514.37992

>  <Item Name> (68)
DHBP dibromide

>  <Catalog Number> (68)
S3700

>  <Synonyms> (68)
1,1'-diheptyl-4,4'-bipyridinium dibromide

>  <Target> (68)
Others

>  <Form> (68)
dibromide

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

>  <CAS Number> (68)
6159-05-3

>  <ALogP> (68)
3.116

>  <HBA_Count> (68)
0

>  <HBD_Count> (68)
0

>  <Num_RotatableBonds> (68)
13

$$$$
S3674 Levamlodipine.cdx
csChFnd80/03021816092D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6198    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    2.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9910    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    2.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126    2.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    4.9443    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0828    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    5.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251    0.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8594    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6108    2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8341    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  6  0  0  0
 13  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
 16  5  1  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 19  9  2  0  0  0  0
 17 10  1  0  0  0  0
 21 10  2  0  0  0  0
 20 13  1  0  0  0  0
 25 14  1  0  0  0  0
 23 15  1  0  0  0  0
 18 22  1  0  0  0  0
 26 19  1  0  0  0  0
 24 20  1  0  0  0  0
 28 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (69)
2862

>  <Formula> (69)
C20H25ClN2O5

>  <MolWeight> (69)
408.8759

>  <Item Name> (69)
Levamlodipine

>  <Catalog Number> (69)
S3674

>  <Synonyms> (69)
S-amlodipine

>  <Target> (69)
calcium channel

>  <Form> (69)
free base

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

>  <CAS Number> (69)
103129-82-4

>  <ALogP> (69)
1.576

>  <HBA_Count> (69)
5

>  <HBD_Count> (69)
2

>  <Num_RotatableBonds> (69)
10

$$$$
S3713 Moxidectin.cdx
csChFnd80/03021816092D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.4539   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6708    9.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    8.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539   11.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968   11.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   10.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    7.9647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6306   12.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8474   11.4615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1146    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    8.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632    6.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306   13.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   10.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637   10.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2327    8.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181   14.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    4.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1108    6.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   13.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   10.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    3.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3441    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    2.3286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6534    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5227    0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5308    9.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6799   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0488   12.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0490    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6489    8.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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 13 18  1  0  0  0  0
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 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  6  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 41  1  6  0  0  0
 29 35  1  0  0  0  0
 29 36  2  0  0  0  0
 31 37  1  0  0  0  0
 31 34  1  0  0  0  0
 32 38  1  0  0  0  0
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 24 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 10 45  1  6  0  0  0
 32 46  1  6  0  0  0
 34 47  1  1  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (70)
2869

>  <Formula> (70)
C37H53NO8

>  <MolWeight> (70)
639.81862

>  <Item Name> (70)
Moxidectin

>  <Catalog Number> (70)
S3713

>  <Synonyms> (70)
milbemycin B

>  <Target> (70)
Antifection

>  <Form> (70)
free base

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

>  <CAS Number> (70)
113507-06-5

>  <ALogP> (70)
5.026

>  <HBA_Count> (70)
7

>  <HBD_Count> (70)
1

>  <Num_RotatableBonds> (70)
3

$$$$
S3744 Eszopiclone.cdx
csChFnd80/03021816092D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5709    2.4728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567    3.5898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9655    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887    4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553    1.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    3.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    5.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0577    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0570    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.0543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    7.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    7.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    8.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455    2.5100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    8.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    9.9432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
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 11 16  1  0  0  0  0
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 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (71)
2915

>  <Formula> (71)
C17H17ClN6O3

>  <MolWeight> (71)
388.80828

>  <Item Name> (71)
Eszopiclone

>  <Catalog Number> (71)
S3744

>  <Synonyms> (71)
(+)-Zopiclone, (S)-Zopiclone, Esopiclone, Estorra

>  <Target> (71)
GABA receptor

>  <Form> (71)
free base

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

>  <CAS Number> (71)
138729-47-2

>  <ALogP> (71)
1.386

>  <HBA_Count> (71)
6

>  <HBD_Count> (71)
0

>  <Num_RotatableBonds> (71)
3

$$$$
S3642 Cesium chloride.cdx
csChFnd80/03021816092D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (72)
2927

>  <Formula> (72)
ClCs

>  <MolWeight> (72)
168.35845

>  <Item Name> (72)
Cesium chloride

>  <Catalog Number> (72)
S3642

>  <Synonyms> (72)
CsCl

>  <Target> (72)
Others

>  <Form> (72)
inorganic salt

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

>  <CAS Number> (72)
7647-17-8

>  <ALogP> (72)
0.485

>  <HBA_Count> (72)
0

>  <HBD_Count> (72)
0

>  <Num_RotatableBonds> (72)
0

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/03021816092D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3392    8.5223    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  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
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 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (73)
2942

>  <Formula> (73)
C40H54N4O10S

>  <MolWeight> (73)
782.94256

>  <Item Name> (73)
Quinidine sulfate

>  <Catalog Number> (73)
S3751

>  <Synonyms> (73)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (73)
sodium channels

>  <Form> (73)
sulfate dihydrate

>  <URL> (73)
http://www.selleckchem.com/products/quinidine-sulfate.html

>  <CAS Number> (73)
6591-63-5

>  <ALogP> (73)
4.446

>  <HBA_Count> (73)
4

>  <HBD_Count> (73)
2

>  <Num_RotatableBonds> (73)
8

$$$$
