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>  <Mol_ID> (1)
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C15H13N3S

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STF-62247

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Others

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Free Base

>  <CAS> (1)
315702-99-9

>  <URL> (1)
http://www.selleckchem.com/products/STF-62247.html

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untitled.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (2)
36

>  <Formula> (2)
C32H29N5O2

>  <MolWeight> (2)
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S1055

>  <Name> (2)
Enzastaurin (LY317615)

>  <Synonyms> (2)
N/A 

>  <Target> (2)
PKC 

>  <Form> (2)
Free Base

>  <CAS> (2)
170364-57-5

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

$$$$
untitled.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (3)
50

>  <Formula> (3)
C19H14Cl2N2O3S

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S1082

>  <Name> (3)
Vismodegib (GDC-0449)

>  <Synonyms> (3)
N/A 

>  <Target> (3)
Hedgehog, P-gp

>  <Form> (3)
Free Base

>  <CAS> (3)
879085-55-9

>  <URL> (3)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
Aprepitant.cdx
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>  <Mol_ID> (4)
116

>  <Formula> (4)
C23H21F7N4O3

>  <MolWeight> (4)
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>  <Cat> (4)
S1189

>  <Name> (4)
Aprepitant (MK-0869)

>  <Synonyms> (4)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (4)
Substance P

>  <Form> (4)
Free Base

>  <CAS> (4)
170729-80-3

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

$$$$
Fulvestrant.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (5)
118

>  <Formula> (5)
C32H47F5O3S

>  <MolWeight> (5)
606.770796

>  <Cat> (5)
S1191

>  <Name> (5)
Fulvestrant (Faslodex)

>  <Synonyms> (5)
N/A 

>  <Target> (5)
Estrogen/progestogen Receptor

>  <Form> (5)
Free Base

>  <CAS> (5)
129453-61-8

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

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/07282113562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (6)
137

>  <Formula> (6)
C28H28ClNO4S

>  <MolWeight> (6)
510.04422

>  <Cat> (6)
S1227

>  <Name> (6)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (6)
Raloxifene Hydrochloride, keoxifene

>  <Target> (6)
Estrogen/progestogen Receptor

>  <Form> (6)
Hydrochloride

>  <CAS> (6)
82640-04-8

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

$$$$
Agomelatine.cdx
csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (7)
143

>  <Formula> (7)
C15H17NO2

>  <MolWeight> (7)
243.30098

>  <Cat> (7)
S1243

>  <Name> (7)
Agomelatine

>  <Synonyms> (7)
Valdoxan, Melitor, Thymanax

>  <Target> (7)
5-HT Receptor

>  <Form> (7)
Free Base

>  <CAS> (7)
138112-76-2

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

$$$$
prasugrel.cdx
csChFnd80/07282113562D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.0530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
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  2 18  1  0  0  0  0
  1 26  2  0  0  0  0
M  END
>  <Mol_ID> (8)
151

>  <Formula> (8)
C20H20FNO3S

>  <MolWeight> (8)
373.4411032

>  <Cat> (8)
S1258

>  <Name> (8)
Prasugrel (Effient)

>  <Synonyms> (8)
Effient, Efient, Prasita

>  <Target> (8)
P2 Receptor

>  <Form> (8)
Free Base

>  <CAS> (8)
150322-43-3

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

$$$$
Ramelteon.cdx
csChFnd80/07282113562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.0404    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1889    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (9)
152

>  <Formula> (9)
C16H21NO2

>  <MolWeight> (9)
259.34344

>  <Cat> (9)
S1259

>  <Name> (9)
Ramelteon

>  <Synonyms> (9)
TAK-375

>  <Target> (9)
MT Receptor

>  <Form> (9)
Free Base

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

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

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/07282113562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 26 22  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (10)
154

>  <Formula> (10)
C22H23ClF3N

>  <MolWeight> (10)
393.8729296

>  <Cat> (10)
S1260

>  <Name> (10)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Synonyms> (10)
Mimpara, Sensipar

>  <Target> (10)
CaSR

>  <Form> (10)
Hydrochloride

>  <CAS> (10)
364782-34-3

>  <URL> (10)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

$$$$
Amisulpride.cdx
csChFnd80/07282113562D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    4.3214    5.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0339    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1266    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
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 15 20  1  0  0  0  0
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 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (11)
162

>  <Formula> (11)
C17H27N3O4S

>  <MolWeight> (11)
369.47898

>  <Cat> (11)
S1280

>  <Name> (11)
Amisulpride

>  <Synonyms> (11)
Solian

>  <Target> (11)
Dopamine Receptor

>  <Form> (11)
Free Base

>  <CAS> (11)
71675-85-9

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

$$$$
Aniracetam.cdx
csChFnd80/07282113562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3341    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9865    1.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  1  9  1  0  0  0  0
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 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (12)
163

>  <Formula> (12)
C12H13NO3

>  <MolWeight> (12)
219.23652

>  <Cat> (12)
S1281

>  <Name> (12)
Aniracetam

>  <Synonyms> (12)
Draganon, Sarpul, Ampamet

>  <Target> (12)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (12)
Free Base

>  <CAS> (12)
72432-10-1

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

$$$$
Asenapine maleate.cdx
csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3623    8.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  7  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
  5 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  6  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
  3 19  1  1  0  0  0
  4 20  1  6  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (13)
164

>  <Formula> (13)
C21H20ClNO5

>  <MolWeight> (13)
401.8402

>  <Cat> (13)
S1283

>  <Name> (13)
Asenapine maleate

>  <Synonyms> (13)
Saphris

>  <Target> (13)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (13)
Maleate

>  <CAS> (13)
65576-45-6, 135883-08-8 (Maleic acid)

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

$$$$
Benazepril hydrochloride.cdx
csChFnd80/07282113562D

 32 33  0  0  0  0  0  0  0  0999 V2000
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    5.5098    4.7810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6756    6.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    7.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0263    4.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1410    6.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (14)
165

>  <Formula> (14)
C24H29ClN2O5

>  <MolWeight> (14)
460.95046

>  <Cat> (14)
S1284

>  <Name> (14)
Benazepril hydrochloride

>  <Synonyms> (14)
Lotensin

>  <Target> (14)
RAAS

>  <Form> (14)
Hydrochloride

>  <CAS> (14)
86541-74-4

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

$$$$
Budesonide.cdx
csChFnd80/07282113562D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  5 16  1  1  0  0  0
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  9 19  1  1  0  0  0
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 29 30  1  0  0  0  0
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 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (15)
166

>  <Formula> (15)
C25H34O6

>  <MolWeight> (15)
430.53386

>  <Cat> (15)
S1286

>  <Name> (15)
Budesonide

>  <Synonyms> (15)
N/A

>  <Target> (15)
Glucocorticoid Receptor

>  <Form> (15)
Free Base

>  <CAS> (15)
51333-22-3

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

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/07282113562D

 29 29  0  0  0  0  0  0  0  0999 V2000
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   10.8851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6769    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4645    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9347    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1429    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7676    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    4.1927    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (16)
170

>  <Formula> (16)
C21H27Cl3N2O3

>  <MolWeight> (16)
461.80968

>  <Cat> (16)
S1291

>  <Name> (16)
Cetirizine Dihydrochloride

>  <Synonyms> (16)
Zyrtec, Reactine

>  <Target> (16)
Histamine Receptor

>  <Form> (16)
Dihydrochloride

>  <CAS> (16)
83881-52-1

>  <URL> (16)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/07282113562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 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
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    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 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 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (17)
172

>  <Formula> (17)
C18H20O2

>  <MolWeight> (17)
268.3502

>  <Cat> (17)
S1859

>  <Name> (17)
Diethylstilbestrol

>  <Synonyms> (17)
Stilbestrol

>  <Target> (17)
Estrogen/progestogen Receptor

>  <Form> (17)
Free Base

>  <CAS> (17)
56-53-1

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

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/07282113562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (18)
174

>  <Formula> (18)
C17H22ClNO

>  <MolWeight> (18)
291.81568

>  <Cat> (18)
S1866

>  <Name> (18)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (18)
Dimedrol

>  <Target> (18)
Histamine Receptor

>  <Form> (18)
Hydrochloride

>  <CAS> (18)
147-24-0 

>  <URL> (18)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (19)
175

>  <Formula> (19)
C21H24ClNO

>  <MolWeight> (19)
341.87436

>  <Cat> (19)
S1869

>  <Name> (19)
Dapoxetine hydrochloride (Priligy)

>  <Synonyms> (19)
Priligy, LY-210448 hydrochloride

>  <Target> (19)
5-HT Receptor

>  <Form> (19)
Hydrochloride

>  <CAS> (19)
129938-20-1

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

$$$$
Deflazacort.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (20)
179

>  <Formula> (20)
C25H31NO6

>  <MolWeight> (20)
441.51674

>  <Cat> (20)
S1888

>  <Name> (20)
Deflazacort (Calcort)

>  <Synonyms> (20)
Cortax, Decortil, Deflanil

>  <Target> (20)
Glucocorticoid Receptor

>  <Form> (20)
Free Base

>  <CAS> (20)
14484-47-0

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

$$$$
Nizatidine.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (21)
180

>  <Formula> (21)
C12H21N5O2S2

>  <MolWeight> (21)
331.45744

>  <Cat> (21)
S1890

>  <Name> (21)
Nizatidine

>  <Synonyms> (21)
Axid

>  <Target> (21)
Histamine Receptor

>  <Form> (21)
Free Base

>  <CAS> (21)
76963-41-2

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

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/07282113562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (22)
183

>  <Formula> (22)
C24H29N5O3

>  <MolWeight> (22)
435.51876

>  <Cat> (22)
S1894

>  <Name> (22)
Valsartan (Diovan)

>  <Synonyms> (22)
N/A 

>  <Target> (22)
RAAS

>  <Form> (22)
Free Base

>  <CAS> (22)
137862-53-4

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

$$$$

csChFnd80/07282113562D

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    7.2744    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (23)
184

>  <Formula> (23)
C24H40N8O4

>  <MolWeight> (23)
504.6256

>  <Cat> (23)
S1895

>  <Name> (23)
Dipyridamole (Persantine)

>  <Synonyms> (23)
Permole

>  <Target> (23)
PDE

>  <Form> (23)
Free Base

>  <CAS> (23)
58-32-2

>  <URL> (23)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/07282113562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    4.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    6.0083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9646    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3664    6.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833    7.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6618    8.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978    6.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    5.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    5.5548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6719    9.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552    4.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    8.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    1.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  1  0  0  0
 16 23  1  6  0  0  0
 10  9  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <Mol_ID> (24)
187

>  <Formula> (24)
C17H21ClN2O2

>  <MolWeight> (24)
320.81384

>  <Cat> (24)
S1898

>  <Name> (24)
Tropisetron HCl

>  <Synonyms> (24)
Navoban

>  <Target> (24)
5-HT Receptor

>  <Form> (24)
Hydrochloride

>  <CAS> (24)
105826-92-4 

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

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (25)
195

>  <Formula> (25)
C11H13N3O3S

>  <MolWeight> (25)
267.30422

>  <Cat> (25)
S1916

>  <Name> (25)
Sulfisoxazole

>  <Synonyms> (25)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (25)
Antifection

>  <Form> (25)
Free Base

>  <CAS> (25)
127-69-5

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

$$$$
HALDOL (haloperidol).cdx
csChFnd80/07282113562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    1.3523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (26)
197

>  <Formula> (26)
C21H23ClFNO2

>  <MolWeight> (26)
375.8642232

>  <Cat> (26)
S1920

>  <Name> (26)
Haloperidol (Haldol)

>  <Synonyms> (26)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (26)
Dopamine Receptor

>  <Form> (26)
Free Base

>  <CAS> (26)
52-86-8

>  <URL> (26)
http://www.selleckchem.com/products/Haloperidol(Haldol).html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/07282113562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (27)
199

>  <Formula> (27)
C21H27FO6

>  <MolWeight> (27)
394.4338832

>  <Cat> (27)
S1933

>  <Name> (27)
Triamcinolone (Aristocort)

>  <Synonyms> (27)
N/A

>  <Target> (27)
Glucocorticoid Receptor

>  <Form> (27)
Free Base

>  <CAS> (27)
124-94-7

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

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/07282113562D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
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  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
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 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 16 20  1  0  0  0  0
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 36 37  1  0  0  0  0
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 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (28)
200

>  <Formula> (28)
C30H24N4O8

>  <MolWeight> (28)
568.53356

>  <Cat> (28)
S3057

>  <Name> (28)
Azilsartan Medoxomil (TAK-491)

>  <Synonyms> (28)
N/A

>  <Target> (28)
RAAS

>  <Form> (28)
Free Base

>  <CAS> (28)
863031-21-4

>  <URL> (28)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Medetomidine hcl.cdx
csChFnd80/07282113562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (29)
201

>  <Formula> (29)
C13H17ClN2

>  <MolWeight> (29)
236.74048

>  <Cat> (29)
S3060

>  <Name> (29)
Medetomidine HCl

>  <Synonyms> (29)
N/A

>  <Target> (29)
Adrenergic Receptor

>  <Form> (29)
HCl

>  <CAS> (29)
86347-15-1

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

$$$$
Prucalopride.cdx
csChFnd80/07282113562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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 10  2  1  0  0  0  0
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 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
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  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (30)
202

>  <Formula> (30)
C18H26ClN3O3

>  <MolWeight> (30)
367.87034

>  <Cat> (30)
S2875

>  <Name> (30)
Prucalopride

>  <Synonyms> (30)
N/A

>  <Target> (30)
5-HT Receptor

>  <Form> (30)
Free Base

>  <CAS> (30)
179474-81-8

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

$$$$
Cilostazol.cdx
csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (31)
203

>  <Formula> (31)
C20H27N5O2

>  <MolWeight> (31)
369.46068

>  <Cat> (31)
S1294

>  <Name> (31)
Cilostazol

>  <Synonyms> (31)
Pletal

>  <Target> (31)
PDE

>  <Form> (31)
Free Base

>  <CAS> (31)
73963-72-1

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

$$$$
Megestrol Acetate.cdx
csChFnd80/07282113562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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Androgen Receptor

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Free Base

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595-33-5

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http://www.selleckchem.com/products/Megestrol-Acetate.html

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Ki16425

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LPA Receptor

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Free Base

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355025-24-0 

>  <URL> (33)
http://www.selleckchem.com/products/Ki16425.html

$$$$
Dexamethasone.cdx
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Dexamethasone

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Decadron

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IL Receptor

>  <Form> (34)
Free Base

>  <CAS> (34)
18296

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

$$$$
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Doxazosin mesylate

>  <Synonyms> (35)
Cardura, Carduran 

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Adrenergic Receptor

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Mesylate

>  <CAS> (35)
77883-43-3

>  <URL> (35)
http://www.selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Etomidate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (36)
218

>  <Formula> (36)
C14H16N2O2

>  <MolWeight> (36)
244.28904

>  <Cat> (36)
S1329

>  <Name> (36)
Etomidate

>  <Synonyms> (36)
Amidate

>  <Target> (36)
GABA Receptor

>  <Form> (36)
Free Base

>  <CAS> (36)
33125-97-2

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

$$$$
Flumazenil.cdx
csChFnd80/07282113562D

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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (37)
220

>  <Formula> (37)
C15H14FN3O3

>  <MolWeight> (37)
303.2883632

>  <Cat> (37)
S1332

>  <Name> (37)
Flumazenil

>  <Synonyms> (37)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (37)
GABA Receptor

>  <Form> (37)
Free Base

>  <CAS> (37)
78755-81-4

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (38)
221

>  <Formula> (38)
C17H19ClF3NO

>  <MolWeight> (38)
345.7870696

>  <Cat> (38)
S1333

>  <Name> (38)
Fluoxetine  HCl

>  <Synonyms> (38)
Prozac, Sarafem

>  <Target> (38)
5-HT Receptor

>  <Form> (38)
Hydrochloride

>  <CAS> (38)
56296-78-7

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

$$$$
Ginkgolide B.cdx
csChFnd80/07282113562D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (39)
225

>  <Formula> (39)
C20H24O10

>  <MolWeight> (39)
424.39856

>  <Cat> (39)
S1343

>  <Name> (39)
Ginkgolide B

>  <Synonyms> (39)
BN 52021 

>  <Target> (39)
PAFR

>  <Form> (39)
Free Base

>  <CAS> (39)
15291-77-7

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

$$$$
Levetiracetam.cdx
csChFnd80/07282113562D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (40)
229

>  <Formula> (40)
C8H14N2O2

>  <MolWeight> (40)
170.20896

>  <Cat> (40)
S1356

>  <Name> (40)
Levetiracetam

>  <Synonyms> (40)
UCB-L059, SIB-S1

>  <Target> (40)
Calcium Channel

>  <Form> (40)
Free Base

>  <CAS> (40)
102767-28-2

>  <URL> (40)
http://www.selleckchem.com/products/Levetiracetam.html

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/07282113562D

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 17  9  1  0  0  0  0
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M  END
>  <Mol_ID> (41)
230

>  <Formula> (41)
C22H23ClN2O2

>  <MolWeight> (41)
382.88322

>  <Cat> (41)
S1358

>  <Name> (41)
Loratadine

>  <Synonyms> (41)
Alavert, Claritin

>  <Target> (41)
Histamine Receptor

>  <Form> (41)
Free Base

>  <CAS> (41)
79794-75-5

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

$$$$
Gestodene.cdx
csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (42)
239

>  <Formula> (42)
C21H26O2

>  <MolWeight> (42)
310.42994

>  <Cat> (42)
S1376

>  <Name> (42)
Gestodene

>  <Synonyms> (42)
N/A

>  <Target> (42)
Estrogen/progestogen Receptor

>  <Form> (42)
Free Base

>  <CAS> (42)
60282-87-3

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

$$$$
Drospirenone.cdx
csChFnd80/07282113562D

 34 40  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 11  8  1  0  0  0  0
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 23 18  1  0  0  0  0
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 13 33  1  1  0  0  0
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M  END
>  <Mol_ID> (43)
240

>  <Formula> (43)
C24H30O3

>  <MolWeight> (43)
366.4932

>  <Cat> (43)
S1377

>  <Name> (43)
Drospirenone

>  <Synonyms> (43)
Angeliq

>  <Target> (43)
Estrogen/progestogen Receptor

>  <Form> (43)
Free Base

>  <CAS> (43)
67392-87-4

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

$$$$
Mianserin hydrochloride.cdx
csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 11  1  1  0  0  0  0
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 15  3  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (44)
243

>  <Formula> (44)
C18H21ClN2

>  <MolWeight> (44)
300.82574

>  <Cat> (44)
S1382

>  <Name> (44)
Mianserin HCl

>  <Synonyms> (44)
ORG GB-94 HCl

>  <Target> (44)
Histamine Receptor(HT receptor)

>  <Form> (44)
Hydrochloride

>  <CAS> (44)
21535-47-7

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

$$$$
Mosapride citrate.cdx
csChFnd80/07282113562D

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  9 10  1  0  0  0  0
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  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 28 23  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
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 38 40  1  0  0  0  0
 31 41  2  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (45)
244

>  <Formula> (45)
C27H33ClFN3O10

>  <MolWeight> (45)
614.0164232

>  <Cat> (45)
S1385

>  <Name> (45)
Mosapride citrate

>  <Synonyms> (45)
TAK-370, AS-4370, Gasmot

>  <Target> (45)
5-HT Receptor

>  <Form> (45)
Citrate

>  <CAS> (45)
112885-42-4

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

$$$$
Naftopidil.cdx
csChFnd80/07282113562D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7470    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0470    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1421    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9324    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4275    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0275    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2227    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3227    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5251    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    3.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    3.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (46)
246

>  <Formula> (46)
C24H30Cl2N2O3

>  <MolWeight> (46)
465.4126

>  <Cat> (46)
S1387

>  <Name> (46)
Naftopidil Dihydrochloride

>  <Synonyms> (46)
Flivas, KT-611, Avishot 

>  <Target> (46)
Adrenergic Receptor

>  <Form> (46)
Dihydrochloride

>  <CAS> (46)
57149-08-3

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

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/07282113562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    5.0174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3258    4.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    6.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098    5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888    5.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    7.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    7.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    5.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    2.1883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (47)
248

>  <Formula> (47)
C18H20ClN3O

>  <MolWeight> (47)
329.8239

>  <Cat> (47)
S1390

>  <Name> (47)
Ondansetron hydrochloride (Zofran)

>  <Synonyms> (47)
Ondemet, Emeset, Emetron

>  <Target> (47)
5-HT Receptor

>  <Form> (47)
Hydrochloride

>  <CAS> (47)
99614-01-4

>  <URL> (47)
http://www.selleckchem.com/products/Ondansetron-hydrochloride.html

$$$$
Pizotifen malate.cdx
csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5033    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (48)
250

>  <Formula> (48)
C23H27NO5S

>  <MolWeight> (48)
429.52918

>  <Cat> (48)
S1394

>  <Name> (48)
Pizotifen malate

>  <Synonyms> (48)
BC-105

>  <Target> (48)
5-HT Receptor

>  <Form> (48)
Malate

>  <CAS> (48)
1201595

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

$$$$
Rocuronium bromide.cdx
csChFnd80/07282113562D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8455    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2448    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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  5 22  1  1  0  0  0
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 23 24  1  0  0  0  0
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 28 23  1  0  0  0  0
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M  END
>  <Mol_ID> (49)
252

>  <Formula> (49)
C32H53BrN2O4

>  <MolWeight> (49)
609.67822

>  <Cat> (49)
S1397

>  <Name> (49)
Rocuronium bromide

>  <Synonyms> (49)
Zemuron, Esmeron

>  <Target> (49)
AChR

>  <Form> (49)
Bromide

>  <CAS> (49)
119302-91-9

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

$$$$
Vecuronium Bromide.cdx
csChFnd80/07282113562D

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   12.8825    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 38  1  0  0  0  0
 38 44  1  0  0  0  0
M  END
>  <Mol_ID> (50)
258

>  <Formula> (50)
C34H57BrN2O4

>  <MolWeight> (50)
637.73138

>  <Cat> (50)
S1405

>  <Name> (50)
Vecuronium Bromide

>  <Synonyms> (50)
Norcuron, Org NC 45

>  <Target> (50)
AChR

>  <Form> (50)
Bromide

>  <CAS> (50)
50700-72-6

>  <URL> (50)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

$$$$
bimatoprost.cdx
csChFnd80/07282113562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1073    1.6433    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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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (51)
259

>  <Formula> (51)
C25H37NO4

>  <MolWeight> (51)
415.56558

>  <Cat> (51)
S1407

>  <Name> (51)
Bimatoprost

>  <Synonyms> (51)
Lumigan

>  <Target> (51)
Immunology & Inflammation related

>  <Form> (51)
Free Base

>  <CAS> (51)
155206-00-1

>  <URL> (51)
http://www.selleckchem.com/products/Bimatoprost.html

$$$$
Alfuzosin HCl.cdx
csChFnd80/07282113562D

 29 30  0  0  0  0  0  0  0  0999 V2000
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   16.9021    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (52)
261

>  <Formula> (52)
C19H28ClN5O4

>  <MolWeight> (52)
425.90972

>  <Cat> (52)
S1409

>  <Name> (52)
Alfuzosin hydrochloride (Uroxatral)

>  <Synonyms> (52)
Uroxatral

>  <Target> (52)
Adrenergic Receptor

>  <Form> (52)
Hydrochloride

>  <CAS> (52)
81403-68-1

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

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/07282113562D

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    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    4.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    5.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (53)
262

>  <Formula> (53)
C16H18ClNO6S2

>  <MolWeight> (53)
419.90022

>  <Cat> (53)
S1415

>  <Name> (53)
Clopidogrel (Plavix)

>  <Synonyms> (53)
Iscover 

>  <Target> (53)
P2 Receptor

>  <Form> (53)
Sulfate

>  <CAS> (53)
120202-66-6

>  <URL> (53)
http://www.selleckchem.com/products/Clopidogrel-bisulfate.html

$$$$
Rolipram.cdx
csChFnd80/07282113562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    4.8413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3810    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660    4.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    8.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (54)
267

>  <Formula> (54)
C16H21NO3

>  <MolWeight> (54)
275.34284

>  <Cat> (54)
S1430

>  <Name> (54)
Rolipram

>  <Synonyms> (54)
N/A

>  <Target> (54)
PDE

>  <Form> (54)
Free Base

>  <CAS> (54)
61413-54-5

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

$$$$
Sildenafil citrate.cdx
csChFnd80/07282113562D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   11.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    7.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538    9.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   11.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   12.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   11.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   14.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2206   11.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   12.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   13.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    8.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0163    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    4.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    5.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    4.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (55)
269

>  <Formula> (55)
C28H38N6O11S

>  <MolWeight> (55)
666.69992

>  <Cat> (55)
S1431

>  <Name> (55)
Sildenafil citrate

>  <Synonyms> (55)
Viagra, Revatio 

>  <Target> (55)
PDE

>  <Form> (55)
Citrate

>  <CAS> (55)
171599-83-0

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

$$$$

csChFnd80/07282113562D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -6.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -5.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6539   -3.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0233   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7171   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -7.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -6.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -8.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8001   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9770   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1894   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6143   -7.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -9.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -5.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (56)
270

>  <Formula> (56)
C18H27N3O6S

>  <MolWeight> (56)
413.48848

>  <Cat> (56)
S1432

>  <Name> (56)
Sumatriptan succinate

>  <Synonyms> (56)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (56)
5-HT Receptor

>  <Form> (56)
Succinate

>  <CAS> (56)
103628-48-4

>  <URL> (56)
http://www.selleckchem.com/products/Sumatriptan-succinate.html

$$$$
Tianeptine sodium salt.cdx
csChFnd80/07282113562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.8404   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    8.4457    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2998    8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073   10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   11.2799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   11.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920    8.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245   12.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   12.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6521   11.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4155   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6279    8.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    7.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    6.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    4.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0041    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3605    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8964    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.4832    9.0707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 11  5  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (57)
271

>  <Formula> (57)
C21H24ClN2NaO4S

>  <MolWeight> (57)
458.93403

>  <Cat> (57)
S1436

>  <Name> (57)
Tianeptine sodium

>  <Synonyms> (57)
Stablon, Coaxil, Tatinol

>  <Target> (57)
5-HT Receptor

>  <Form> (57)
Sodium Salt

>  <CAS> (57)
30123-17-2

>  <URL> (57)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

$$$$
Topiramate.cdx
csChFnd80/07282113562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    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
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (58)
272

>  <Formula> (58)
C12H21NO8S

>  <MolWeight> (58)
339.36204

>  <Cat> (58)
S1438

>  <Name> (58)
Topiramate

>  <Synonyms> (58)
Topamax

>  <Target> (58)
Carbonic Anhydrase

>  <Form> (58)
Free Base

>  <CAS> (58)
97240-79-4

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

$$$$
Tranilast.cdx
csChFnd80/07282113562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4049    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (59)
273

>  <Formula> (59)
C18H17NO5

>  <MolWeight> (59)
327.33128

>  <Cat> (59)
S1439

>  <Name> (59)
Tranilast (SB 252218)

>  <Synonyms> (59)
Rizaben, MK 341, Tranpro

>  <Target> (59)
Immunology & Inflammation related

>  <Form> (59)
Free Base

>  <CAS> (59)
53902-12-8
53902-12-8

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

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/07282113562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8571    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (60)
274

>  <Formula> (60)
C17H28ClNO2

>  <MolWeight> (60)
313.86272

>  <Cat> (60)
S1441

>  <Name> (60)
Venlafaxine HCl

>  <Synonyms> (60)
Effexor, Efexor 

>  <Target> (60)
5-HT Receptor

>  <Form> (60)
Hydrochloride

>  <CAS> (60)
99300-78-4

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

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    7.9112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (61)
277

>  <Formula> (61)
C21H22Cl2N4OS

>  <MolWeight> (61)
449.39658

>  <Cat> (61)
S1444

>  <Name> (61)
Ziprasidone hydrochloride

>  <Synonyms> (61)
Geodon, Zeldox

>  <Target> (61)
5-HT Receptor,Dopamine Receptor

>  <Form> (61)
Hydrochloride

>  <CAS> (61)
122883-93-6

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

$$$$
untitled.cdx
csChFnd80/07282113562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1277    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 14 18  1  0  0  0  0
  1 11  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 23 29  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (62)
284

>  <Formula> (62)
C19H16N6O4S

>  <MolWeight> (62)
424.43314

>  <Cat> (62)
S1456

>  <Name> (62)
Zibotentan (ZD4054)

>  <Synonyms> (62)
N/A

>  <Target> (62)
ETA Receptor

>  <Form> (62)
Free Base

>  <CAS> (62)
186497-07-4

>  <URL> (62)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

$$$$
Iloperidone.cdx
csChFnd80/07282113562D

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.8900    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1024    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3149    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3149    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1024   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231   10.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231   11.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818   10.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    7.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    7.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    7.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    7.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.9516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    0.0000    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (63)
301

>  <Formula> (63)
C24H27FN2O4

>  <MolWeight> (63)
426.4805832

>  <Cat> (63)
S1483

>  <Name> (63)
Iloperidone (Fanapt)

>  <Synonyms> (63)
Fanapta, Zomaril 

>  <Target> (63)
5-HT Receptor

>  <Form> (63)
Free Base

>  <CAS> (63)
133454-47-4

>  <URL> (63)
http://www.selleckchem.com/products/Iloperidone(Fanapt).html

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/07282113562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    5.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064    5.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    7.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    8.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    8.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    6.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5334    9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3197    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (64)
306

>  <Formula> (64)
C17H26ClN3O2S

>  <MolWeight> (64)
371.92524

>  <Cat> (64)
S1488

>  <Name> (64)
Naratriptan HCl

>  <Synonyms> (64)
Amerge, Naramig

>  <Target> (64)
5-HT Receptor

>  <Form> (64)
Hydrochloride

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

>  <URL> (64)
http://www.selleckchem.com/products/Naratriptan(Amerge).html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/07282113562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (65)
310

>  <Formula> (65)
C22H29FO5

>  <MolWeight> (65)
392.4610632

>  <Cat> (65)
S1500

>  <Name> (65)
Betamethasone (Celestone)

>  <Synonyms> (65)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (65)
Glucocorticoid Receptor

>  <Form> (65)
Free Base

>  <CAS> (65)
378-44-9

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

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (66)
312

>  <Formula> (66)
C10H14N4O4

>  <MolWeight> (66)
254.24256

>  <Cat> (66)
S1504

>  <Name> (66)
Dyphylline (Dilor)

>  <Synonyms> (66)
Neothylline, Lufyllin, diprophylline

>  <Target> (66)
PDE

>  <Form> (66)
Free Base

>  <CAS> (66)
479-18-5

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

$$$$
CIALIS (tadalafil).cdx
csChFnd80/07282113562D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (67)
314

>  <Formula> (67)
C22H19N3O4

>  <MolWeight> (67)
389.40396

>  <Cat> (67)
S1512

>  <Name> (67)
Tadalafil (Cialis)

>  <Synonyms> (67)
IC 351

>  <Target> (67)
PDE

>  <Form> (67)
Free Base

>  <CAS> (67)
171596-29-5

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

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (68)
327

>  <Formula> (68)
C15H23ClN2O

>  <MolWeight> (68)
282.80892

>  <Cat> (68)
S3140

>  <Name> (68)
Milnacipran HCl

>  <Synonyms> (68)
N/A

>  <Target> (68)
5-HT Receptor

>  <Form> (68)
HCl

>  <CAS> (68)
101152-94-7

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

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/07282113562D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (69)
328

>  <Formula> (69)
C28H31BrN2O2

>  <MolWeight> (69)
507.46194

>  <Cat> (69)
S3144

>  <Name> (69)
Darifenacin HBr

>  <Synonyms> (69)
N/A 

>  <Target> (69)
AChR

>  <Form> (69)
HBr

>  <CAS> (69)
133099-07-7

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

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/07282113562D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (70)
334

>  <Formula> (70)
C21H25ClO6

>  <MolWeight> (70)
408.8726

>  <Cat> (70)
S1548

>  <Name> (70)
Dapagliflozin

>  <Synonyms> (70)
BMS-512148

>  <Target> (70)
SGLT 

>  <Form> (70)
Free Base

>  <CAS> (70)
461432-26-8

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

$$$$
Pimobendan.cdx
csChFnd80/07282113562D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 11  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  2  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Mol_ID> (71)
335

>  <Formula> (71)
C19H18N4O2

>  <MolWeight> (71)
334.37182

>  <Cat> (71)
S1550

>  <Name> (71)
Pimobendan (Vetmedin)

>  <Synonyms> (71)
Acardi, pimobendane

>  <Target> (71)
PDE

>  <Form> (71)
Free Base

>  <CAS> (71)
74150-27-9

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

$$$$
Azelastine hydrochloride.cdx
csChFnd80/07282113562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9560    9.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393    8.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446    8.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.9406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (72)
337

>  <Formula> (72)
C22H25Cl2N3O

>  <MolWeight> (72)
418.3594

>  <Cat> (72)
S2552

>  <Name> (72)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (72)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (72)
Histamine Receptor

>  <Form> (72)
Hydrochloride

>  <CAS> (72)
79307-93-0

>  <URL> (72)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
Fasudil HCl.cdx
csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5171    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (73)
352

>  <Formula> (73)
C14H18ClN3O2S

>  <MolWeight> (73)
327.82962

>  <Cat> (73)
S1573

>  <Name> (73)
Fasudil HCl (HA-1077)

>  <Synonyms> (73)
AT-877 

>  <Target> (73)
ROCK

>  <Form> (73)
Hydrochloride

>  <CAS> (73)
105628-07-7

>  <URL> (73)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
Candesartan.cdx
csChFnd80/07282113562D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.4384    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4964    1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4964    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (74)
355

>  <Formula> (74)
C24H20N6O3

>  <MolWeight> (74)
440.454

>  <Cat> (74)
S1578

>  <Name> (74)
Candesartan (Atacand)

>  <Synonyms> (74)
Atacand, Blopress, Amias, Ratacand

>  <Target> (74)
RAAS

>  <Form> (74)
Free Base

>  <CAS> (74)
139481-59-7

>  <URL> (74)
http://www.selleckchem.com/products/Candesartan(Atacand).html

$$$$
Altrenogest.cdx
csChFnd80/07282113562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
M  END
>  <Mol_ID> (75)
356

>  <Formula> (75)
C21H26O2

>  <MolWeight> (75)
310.42994

>  <Cat> (75)
S3167

>  <Name> (75)
Altrenogest

>  <Synonyms> (75)
N/A 

>  <Target> (75)
Estrogen/progestogen Receptor

>  <Form> (75)
Free Base

>  <CAS> (75)
850-52-2

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

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/07282113562D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7165    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    5.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1169    2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9972    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (76)
364

>  <Formula> (76)
C22H25N5O2

>  <MolWeight> (76)
391.4662

>  <Cat> (76)
S1607

>  <Name> (76)
Rizatriptan Benzoate (Maxalt)

>  <Synonyms> (76)
MK-462, Maxalt

>  <Target> (76)
NULL

>  <Form> (76)
Benzoate

>  <CAS> (76)
145202-66-0

>  <URL> (76)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/07282113562D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (77)
365

>  <Formula> (77)
C9H13BrN2O2

>  <MolWeight> (77)
261.11572

>  <Cat> (77)
S1608

>  <Name> (77)
Pyridostigmine Bromide (Mestinon)

>  <Synonyms> (77)
N/A

>  <Target> (77)
AChR

>  <Form> (77)
Bromide

>  <CAS> (77)
101-26-8

>  <URL> (77)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/07282113562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 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 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (78)
368

>  <Formula> (78)
C29H35NO2

>  <MolWeight> (78)
429.5937

>  <Cat> (78)
S2606

>  <Name> (78)
Mifepristone (Mifeprex)

>  <Synonyms> (78)
RU-486, Mifegyne 

>  <Target> (78)
Estrogen/progestogen Receptor

>  <Form> (78)
Free Base

>  <CAS> (78)
84371-65-3

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

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/07282113562D

 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> (79)
369

>  <Formula> (79)
C8H5F3N2OS

>  <MolWeight> (79)
234.1983096

>  <Cat> (79)
S1614

>  <Name> (79)
Riluzole (Rilutek)

>  <Synonyms> (79)
PK-26124, RP-54274, Rilutek

>  <Target> (79)
Sodium Channel

>  <Form> (79)
Free Base

>  <CAS> (79)
1744-22-5

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

$$$$
FERNISONE (prednisone).cdx
csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (80)
373

>  <Formula> (80)
C21H26O5

>  <MolWeight> (80)
358.42814

>  <Cat> (80)
S1622

>  <Name> (80)
Prednisone (Adasone)

>  <Synonyms> (80)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (80)
Glucocorticoid Receptor

>  <Form> (80)
Free Base

>  <CAS> (80)
19420

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

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/07282113562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (81)
375

>  <Formula> (81)
C20H24O2

>  <MolWeight> (81)
296.40336

>  <Cat> (81)
S1625

>  <Name> (81)
Ethinyl Estradiol

>  <Synonyms> (81)
Ethynylestradiol

>  <Target> (81)
Estrogen/progestogen Receptor

>  <Form> (81)
Free Base

>  <CAS> (81)
57-63-6

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

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/07282113562D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (82)
378

>  <Formula> (82)
C24H31FO6

>  <MolWeight> (82)
434.4977432

>  <Cat> (82)
S1628

>  <Name> (82)
Triamcinolone Acetonide

>  <Synonyms> (82)
Azmacort

>  <Target> (82)
Glucocorticoid Receptor

>  <Form> (82)
Free Base

>  <CAS> (82)
76-25-5 

>  <URL> (82)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/07282113562D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    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
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 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 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (83)
382

>  <Formula> (83)
C31H33N3O6S

>  <MolWeight> (83)
575.67522

>  <Cat> (83)
S1633

>  <Name> (83)
Zafirlukast (Accolate)

>  <Synonyms> (83)
Accolate, Accoleit, Vanticon

>  <Target> (83)
LTR

>  <Form> (83)
Free Base

>  <CAS> (83)
107753-78-6

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

$$$$
Adenosine.cdx
csChFnd80/07282113562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 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  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (84)
389

>  <Formula> (84)
C10H13N5O4

>  <MolWeight> (84)
267.24132

>  <Cat> (84)
S1647

>  <Name> (84)
Adenosine (Adenocard)

>  <Synonyms> (84)
Adenocard

>  <Target> (84)
Others

>  <Form> (84)
Free Base

>  <CAS> (84)
58-61-7

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

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (85)
393

>  <Formula> (85)
C16H21N3O2

>  <MolWeight> (85)
287.35684

>  <Cat> (85)
S1649

>  <Name> (85)
Zolmitriptan (Zomig)

>  <Synonyms> (85)
Zomig, Zomigon, AscoTopand, Zomigoro 

>  <Target> (85)
5-HT Receptor

>  <Form> (85)
Free Base

>  <CAS> (85)
139264-17-8

>  <URL> (85)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/07282113562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (86)
401

>  <Formula> (86)
C18H22O2

>  <MolWeight> (86)
270.36608

>  <Cat> (86)
S1665

>  <Name> (86)
Estrone

>  <Synonyms> (86)
Oestrone

>  <Target> (86)
Estrogen/progestogen Receptor

>  <Form> (86)
Free Base

>  <CAS> (86)
53-16-7 

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

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/07282113562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    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  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (87)
403

>  <Formula> (87)
C24H31ClO7

>  <MolWeight> (87)
466.95174

>  <Cat> (87)
S1669

>  <Name> (87)
Loteprednol etabonate

>  <Synonyms> (87)
Alrex, Lotemax

>  <Target> (87)
Glucocorticoid Receptor

>  <Form> (87)
Free Base

>  <CAS> (87)
82034-46-6

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

$$$$
Pregnenolone.cdx
csChFnd80/07282113562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (88)
405

>  <Formula> (88)
C21H32O2

>  <MolWeight> (88)
316.47758

>  <Cat> (88)
S1914

>  <Name> (88)
Pregnenolone

>  <Synonyms> (88)
N/A

>  <Target> (88)
Estrogen/progestogen Receptor

>  <Form> (88)
Free Base

>  <CAS> (88)
145-13-1

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

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/07282113562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (89)
411

>  <Formula> (89)
C20H30BrNO3

>  <MolWeight> (89)
412.3611

>  <Cat> (89)
S1683

>  <Name> (89)
Ipratropium bromide

>  <Synonyms> (89)
Atrovent, Apovent, Aerovent

>  <Target> (89)
AChR

>  <Form> (89)
Bromide

>  <CAS> (89)
22254-24-6

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

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/07282113562D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 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
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (90)
412

>  <Formula> (90)
C28H37FO7

>  <MolWeight> (90)
504.5875832

>  <Cat> (90)
S1688

>  <Name> (90)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (90)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (90)
Glucocorticoid Receptor

>  <Form> (90)
Free Base

>  <CAS> (90)
5593-20-4

>  <URL> (90)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/07282113562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (91)
413

>  <Formula> (91)
C22H28O5

>  <MolWeight> (91)
372.45472

>  <Cat> (91)
S1689

>  <Name> (91)
Betapar (Meprednisone)

>  <Synonyms> (91)
Betanisona

>  <Target> (91)
Glucocorticoid Receptor

>  <Form> (91)
Free Base

>  <CAS> (91)
1247-42-3

>  <URL> (91)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/07282113562D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    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  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (92)
414

>  <Formula> (92)
C27H37FO6

>  <MolWeight> (92)
476.5774832

>  <Cat> (92)
S1690

>  <Name> (92)
Betamethasone valerate (Betnovate)

>  <Synonyms> (92)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (92)
Glucocorticoid Receptor

>  <Form> (92)
Free Base

>  <CAS> (92)
2152-44-5 

>  <URL> (92)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (93)
419

>  <Formula> (93)
C21H30O5

>  <MolWeight> (93)
362.4599

>  <Cat> (93)
S1696

>  <Name> (93)
Hydrocortisone (Cortisol)

>  <Synonyms> (93)
Cortisol

>  <Target> (93)
Glucocorticoid Receptor

>  <Form> (93)
Free Base

>  <CAS> (93)
50-23-7

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

$$$$
DESOWEN (desonide).cdx
csChFnd80/07282113562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (94)
420

>  <Formula> (94)
C24H32O6

>  <MolWeight> (94)
416.50728

>  <Cat> (94)
S1701

>  <Name> (94)
Desonide

>  <Synonyms> (94)
Locapred, Topifug, Tridesilon

>  <Target> (94)
Glucocorticoid Receptor

>  <Form> (94)
Free Base

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

>  <URL> (94)
http://www.selleckchem.com/products/Desonide.html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/07282113562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (95)
423

>  <Formula> (95)
C21H30O2

>  <MolWeight> (95)
314.4617

>  <Cat> (95)
S1705

>  <Name> (95)
Progesterone (Prometrium)

>  <Synonyms> (95)
Prometrium, Agolutin, Corlutin

>  <Target> (95)
Estrogen/progestogen Receptor

>  <Form> (95)
Free Base

>  <CAS> (95)
57-83-0

>  <URL> (95)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

$$$$
estradiol.cdx
csChFnd80/07282113562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (96)
425

>  <Formula> (96)
C18H24O2

>  <MolWeight> (96)
272.38196

>  <Cat> (96)
S1709

>  <Name> (96)
Estradiol

>  <Synonyms> (96)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (96)
Estrogen/progestogen Receptor

>  <Form> (96)
Free Base

>  <CAS> (96)
50-28-2

>  <URL> (96)
http://www.selleckchem.com/products/Estradiol.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/07282113562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    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
  6 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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (97)
433

>  <Formula> (97)
C9H7N7O2S

>  <MolWeight> (97)
277.26258

>  <Cat> (97)
S1721

>  <Name> (97)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (97)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (97)
Rho

>  <Form> (97)
Free Base

>  <CAS> (97)
446-86-6

>  <URL> (97)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/07282113562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (98)
434

>  <Formula> (98)
C19H16ClNO4

>  <MolWeight> (98)
357.78764

>  <Cat> (98)
S1723

>  <Name> (98)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (98)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (98)
COX

>  <Form> (98)
Free Base

>  <CAS> (98)
53-86-1

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

$$$$
Levonorgestrel.cdx
csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    6.5774    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (99)
435

>  <Formula> (99)
C21H28O2

>  <MolWeight> (99)
312.44582

>  <Cat> (99)
S1727

>  <Name> (99)
Levonorgestrel (Levonelle)

>  <Synonyms> (99)
Levonelle, D-Norgestrel, Levonova

>  <Target> (99)
Estrogen/progestogen Receptor

>  <Form> (99)
Free Base

>  <CAS> (99)
797-63-7

>  <URL> (99)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/07282113562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (100)
438

>  <Formula> (100)
C22H30O5

>  <MolWeight> (100)
374.4706

>  <Cat> (100)
S1733

>  <Name> (100)
Methylprednisolone

>  <Synonyms> (100)
Medrol, Solu-Medrol, Medrone

>  <Target> (100)
Glucocorticoid Receptor

>  <Form> (100)
Free Base

>  <CAS> (100)
83-43-2

>  <URL> (100)
http://www.selleckchem.com/products/Methylprednisolone.html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/07282113562D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (101)
442

>  <Formula> (101)
C33H30N4O2

>  <MolWeight> (101)
514.6169

>  <Cat> (101)
S1738

>  <Name> (101)
Telmisartan (Micardis)

>  <Synonyms> (101)
Targit

>  <Target> (101)
RAAS

>  <Form> (101)
Free Base

>  <CAS> (101)
144701-48-4

>  <URL> (101)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/07282113562D

 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
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    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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    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  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  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 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
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (102)
446

>  <Formula> (102)
C21H26N2O7

>  <MolWeight> (102)
418.44034

>  <Cat> (102)
S1747

>  <Name> (102)
Nimodipine (Nimotop)

>  <Synonyms> (102)
Nimotop

>  <Target> (102)
Autophagy,Calcium Channel

>  <Form> (102)
Free Base

>  <CAS> (102)
66085-59-4

>  <URL> (102)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/07282113562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3020    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5098    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050    1.3945    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
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (103)
447

>  <Formula> (103)
C22H31NO3

>  <MolWeight> (103)
357.48644

>  <Cat> (103)
S1754

>  <Name> (103)
Oxybutynin (Ditropan)

>  <Synonyms> (103)
Ditropan, Lyrinel XL, Oxytrol 

>  <Target> (103)
AChR

>  <Form> (103)
Free Base

>  <CAS> (103)
5633-20-5

>  <URL> (103)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/07282113562D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9349    5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    7.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   14.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   13.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   12.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   12.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   14.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   10.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    9.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   11.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   12.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    7.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    8.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   11.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283   11.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271   12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196   11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208   12.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109   12.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511   13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470   13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872   14.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    5.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    4.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    5.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    1.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5196    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6109    3.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
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 10 11  1  0  0  0  0
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 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
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 36 37  2  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
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 46 40  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 44  1  0  0  0  0
 45 51  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 54 57  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (104)
450

>  <Formula> (104)
C46H54N6O8S2

>  <MolWeight> (104)
883.08636

>  <Cat> (104)
S1763

>  <Name> (104)
Quetiapine fumarate (Seroquel)

>  <Synonyms> (104)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR 

>  <Target> (104)
Dopamine Receptor

>  <Form> (104)
Fumarate

>  <CAS> (104)
111974-72-2

>  <URL> (104)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (105)
453

>  <Formula> (105)
C18H18ClNS

>  <MolWeight> (105)
315.86022

>  <Cat> (105)
S1771

>  <Name> (105)
Chlorprothixene

>  <Synonyms> (105)
Cloxan, Taractan, Truxal

>  <Target> (105)
Dopamine Receptor

>  <Form> (105)
Free Base

>  <CAS> (105)
113-59-7

>  <URL> (105)
http://www.selleckchem.com/products/Chlorprothixene.html

$$$$
ALTACE (ramipril).cdx
csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (106)
464

>  <Formula> (106)
C23H32N2O5

>  <MolWeight> (106)
416.51058

>  <Cat> (106)
S1793

>  <Name> (106)
Ramipril (Altace)

>  <Synonyms> (106)
Tritace

>  <Target> (106)
RAAS

>  <Form> (106)
Free Base

>  <CAS> (106)
87333-19-5

>  <URL> (106)
http://www.selleckchem.com/products/Ramipril(Altace).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/07282113562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (107)
467

>  <Formula> (107)
C13H23ClN4O3S

>  <MolWeight> (107)
350.86472

>  <Cat> (107)
S1801

>  <Name> (107)
Ranitidine Hydrochloride

>  <Synonyms> (107)
AH19065

>  <Target> (107)
Histamine Receptor antagonist

>  <Form> (107)
Hydrochloride

>  <CAS> (107)
66357-59-3

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

$$$$
CTEP.cdx
csChFnd80/07282113562D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.2656    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (108)
473

>  <Formula> (108)
C19H13ClF3N3O

>  <MolWeight> (108)
391.7742296

>  <Cat> (108)
S2861

>  <Name> (108)
CTEP (RO4956371)

>  <Synonyms> (108)
N/A

>  <Target> (108)
GluR

>  <Form> (108)
Free Base

>  <CAS> (108)
871362-31-1

>  <URL> (108)
http://www.selleckchem.com/products/ctep.html

$$$$
cimetidine.cdx
csChFnd80/07282113562D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (109)
478

>  <Formula> (109)
C10H16N6S

>  <MolWeight> (109)
252.33924

>  <Cat> (109)
S1845

>  <Name> (109)
Cimetidine (Tagamet)

>  <Synonyms> (109)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (109)
NULL

>  <Form> (109)
Free Base

>  <CAS> (109)
51481-61-9

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

$$$$
clemastine fumarate.cdx
csChFnd80/07282113562D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (110)
479

>  <Formula> (110)
C25H30ClNO5

>  <MolWeight> (110)
459.9624

>  <Cat> (110)
S1847

>  <Name> (110)
Clemastine Fumarate

>  <Synonyms> (110)
Tavist, Agasten 

>  <Target> (110)
Histamine Receptor

>  <Form> (110)
Fumarate

>  <CAS> (110)
14976-57-9

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

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/07282113562D

 35 35  0  0  0  0  0  0  0  0999 V2000
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   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 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
 21 25  1  1  0  0  0
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 28 29  1  0  0  0  0
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 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (111)
484

>  <Formula> (111)
C24H32N2O9

>  <MolWeight> (111)
492.51888

>  <Cat> (111)
S1941

>  <Name> (111)
Enalapril maleate (Vasotec)

>  <Synonyms> (111)
Glioten, Renitec 

>  <Target> (111)
Opioid Receptor

>  <Form> (111)
Maleate

>  <CAS> (111)
76095-16-4

>  <URL> (111)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/07282113562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 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
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 15 10  1  0  0  0  0
  5 16  2  0  0  0  0
M  END
>  <Mol_ID> (112)
489

>  <Formula> (112)
C12H14N2O2

>  <MolWeight> (112)
218.25176

>  <Cat> (112)
S1965

>  <Name> (112)
Primidone (Mysoline)

>  <Synonyms> (112)
Mysoline, Neurosyn, Mylepsin

>  <Target> (112)
Sodium Channel

>  <Form> (112)
Free Base

>  <CAS> (112)
125-33-7

>  <URL> (112)
http://www.selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (113)
490

>  <Formula> (113)
C14H18N2O2

>  <MolWeight> (113)
246.30492

>  <Cat> (113)
S1969

>  <Name> (113)
Nefiracetam (Translon)

>  <Synonyms> (113)
DM 9384, Translon, DZL-221

>  <Target> (113)
GABA Receptor

>  <Form> (113)
Free Base

>  <CAS> (113)
77191-36-7

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

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07282113562D

 41 42  0  0  0  0  0  0  0  0999 V2000
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    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (114)
492

>  <Formula> (114)
C32H37NO8

>  <MolWeight> (114)
563.63808

>  <Cat> (114)
S1972

>  <Name> (114)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (114)
Istubal

>  <Target> (114)
Estrogen/progestogen Receptor

>  <Form> (114)
Citrate

>  <CAS> (114)
54965-24-1

>  <URL> (114)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/07282113562D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (115)
494

>  <Formula> (115)
C18H24BrNO4

>  <MolWeight> (115)
398.29146

>  <Cat> (115)
S1978

>  <Name> (115)
Methscopolamine (Pamine)

>  <Synonyms> (115)
N/A 

>  <Target> (115)
AChR

>  <Form> (115)
quaternary-N bromide salt

>  <CAS> (115)
155-41-9

>  <URL> (115)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
untitled.cdx
csChFnd80/07282113562D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 26 28  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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (116)
497

>  <Formula> (116)
C29H41F2N5O

>  <MolWeight> (116)
513.6655464

>  <Cat> (116)
S2003

>  <Name> (116)
Maraviroc

>  <Synonyms> (116)
UK-427857, Celsentri 

>  <Target> (116)
CCR5 

>  <Form> (116)
Free Base

>  <CAS> (116)
376348-65-1

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

$$$$
Sinomenine.cdx
csChFnd80/07282113562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 H   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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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (117)
505

>  <Formula> (117)
C19H23NO4

>  <MolWeight> (117)
329.39022

>  <Cat> (117)
S2359

>  <Name> (117)
Sinomenine (Cucoline)

>  <Synonyms> (117)
Cucoline, Kukoline, Coculine, Sabianine A 

>  <Target> (117)
Others

>  <Form> (117)
Free Base

>  <CAS> (117)
115-53-7

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

$$$$
Synephrine.cdx
csChFnd80/07282113562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (118)
506

>  <Formula> (118)
C9H13NO2

>  <MolWeight> (118)
167.20502

>  <Cat> (118)
S2362

>  <Name> (118)
Synephrine (Oxedrine)

>  <Synonyms> (118)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine 

>  <Target> (118)
Androgen Receptor

>  <Form> (118)
Free Base

>  <CAS> (118)
34520

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

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/07282113562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    5.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.5449    2.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4817    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1632    1.4463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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  2 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  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  1  0  0  0
 10 23  1  6  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (119)
515

>  <Formula> (119)
C21H27ClN2O3

>  <MolWeight> (119)
390.90368

>  <Cat> (119)
S2373

>  <Name> (119)
Yohimbine hydrochloride (Antagonil)

>  <Synonyms> (119)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride 

>  <Target> (119)
NULL

>  <Form> (119)
Hydrochloride

>  <CAS> (119)
65-19-0 

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

$$$$
Butylscopolamine bromide.cdx
csChFnd80/07282113562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 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
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (120)
520

>  <Formula> (120)
C21H30BrNO4

>  <MolWeight> (120)
440.3712

>  <Cat> (120)
S2378

>  <Name> (120)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (120)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (120)
Others

>  <Form> (120)
Bromide

>  <CAS> (120)
149-64-4

>  <URL> (120)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/07282113562D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (121)
532

>  <Formula> (121)
C34H56N2O12

>  <MolWeight> (121)
684.81464

>  <Cat> (121)
S1856

>  <Name> (121)
Metoprolol tartrate

>  <Synonyms> (121)
N/A

>  <Target> (121)
Adrenergic Receptor

>  <Form> (121)
Tartrate

>  <CAS> (121)
392-17-7

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

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/07282113562D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7288    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722    1.7792    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (122)
534

>  <Formula> (122)
C12H19NO10

>  <MolWeight> (122)
337.27996

>  <Cat> (122)
S2615

>  <Name> (122)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (122)
N/A 

>  <Target> (122)
Adrenergic Receptor

>  <Form> (122)
bitartrate monohydrate

>  <CAS> (122)
108341-18-0

>  <URL> (122)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Orphenadrine citrate.cdx
csChFnd80/07282113562D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1968    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (123)
535

>  <Formula> (123)
C24H31NO8

>  <MolWeight> (123)
461.50484

>  <Cat> (123)
S2054

>  <Name> (123)
Orphenadrine citrate (Norflex)

>  <Synonyms> (123)
N/A 

>  <Target> (123)
AChR

>  <Form> (123)
Citrate

>  <CAS> (123)
4682-36-4

>  <URL> (123)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

$$$$

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M  END
>  <Mol_ID> (124)
541

>  <Formula> (124)
C58H66O15S2

>  <MolWeight> (124)
1067.26564

>  <Cat> (124)
S2637

>  <Name> (124)
TAK-875

>  <Synonyms> (124)
N/A

>  <Target> (124)
GPR 

>  <Form> (124)
Hydrate

>  <CAS> (124)
1374598-80-7

>  <URL> (124)
http://www.selleckchem.com/products/tak-875.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (125)
559

>  <Formula> (125)
C25H30ClI2NO3

>  <MolWeight> (125)
681.77254

>  <Cat> (125)
S1979

>  <Name> (125)
Amiodarone HCl

>  <Synonyms> (125)
N/A

>  <Target> (125)
Potassium Channel

>  <Form> (125)
Hydrochloride

>  <CAS> (125)
19774-82-4

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

$$$$
Canagliflozin.cdx
csChFnd80/07282113562D

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SGLT 

>  <Form> (126)
Free Base

>  <CAS> (126)
842133-18-0

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

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csChFnd80/07282113562D

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PF-5274857

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N/A 

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Smoothened 

>  <Form> (127)
Free Base

>  <CAS> (127)
1373615-35-0

>  <URL> (127)
http://www.selleckchem.com/products/pf-5274857.html

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GW842166x.cdx
csChFnd80/07282113562D

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583

>  <Formula> (128)
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449.2543896

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S2778

>  <Name> (128)
GW-842166X

>  <Synonyms> (128)
N/A

>  <Target> (128)
Cannabinoid Receptor

>  <Form> (128)
Free Base

>  <CAS> (128)
666260-75-9

>  <URL> (128)
http://www.selleckchem.com/products/gw-842166x.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/07282113562D

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>  <Mol_ID> (129)
591

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C20H24N4O4

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Istradefylline (KW-6002)

>  <Synonyms> (129)
N/A

>  <Target> (129)
Adenosine Receptor

>  <Form> (129)
Free Base

>  <CAS> (129)
155270-99-8

>  <URL> (129)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Rimonabant.cdx
csChFnd80/07282113562D

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10083-24-6

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  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (135)
603

>  <Formula> (135)
C27H31Br2ClN4O2

>  <MolWeight> (135)
638.82164

>  <Cat> (135)
S2797

>  <Name> (135)
Lonafarnib (SCH66336)

>  <Synonyms> (135)
N/A 

>  <Target> (135)
Transferase

>  <Form> (135)
Free Base

>  <CAS> (135)
193275-84-2

>  <URL> (135)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/07282113562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (136)
605

>  <Formula> (136)
C9H14ClNO2

>  <MolWeight> (136)
203.66596

>  <Cat> (136)
S2438

>  <Name> (136)
Synephrine HCl

>  <Synonyms> (136)
N/A 

>  <Target> (136)
Adrenergic Receptor

>  <Form> (136)
Hydrochloride

>  <CAS> (136)
5985-28-4

>  <URL> (136)
http://www.selleckchem.com/products/synephrine-hcl.html

$$$$
Bindarit.cdx
csChFnd80/07282113562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.5483    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (137)
607

>  <Formula> (137)
C19H20N2O3

>  <MolWeight> (137)
324.3737

>  <Cat> (137)
S3032

>  <Name> (137)
Bindarit

>  <Synonyms> (137)
N/A 

>  <Target> (137)
Others

>  <Form> (137)
Free Base

>  <CAS> (137)
130641-38-2

>  <URL> (137)
http://www.selleckchem.com/products/bindarit.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/07282113562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (138)
630

>  <Formula> (138)
C21H22ClNO4

>  <MolWeight> (138)
387.85668

>  <Cat> (138)
S2397

>  <Name> (138)
Palmatine chloride

>  <Synonyms> (138)
Palmatine hydrochloride

>  <Target> (138)
Others

>  <Form> (138)
Chloride

>  <CAS> (138)
10605-02-4

>  <URL> (138)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
Pramipexole.cdx
csChFnd80/07282113562D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  5  1  0  0  0  0
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M  END
>  <Mol_ID> (139)
631

>  <Formula> (139)
C10H21Cl2N3OS

>  <MolWeight> (139)
302.26424

>  <Cat> (139)
S2011

>  <Name> (139)
Pramipexole dihydrochloride monohydrate 

>  <Synonyms> (139)
Mirapex 

>  <Target> (139)
Dopamine Receptor

>  <Form> (139)
Dihydrochloride monohydrate

>  <CAS> (139)
191217-81-9

>  <URL> (139)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/07282113562D

 45 50  0  0  0  0  0  0  0  0999 V2000
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    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 25 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
 32 35  1  0  0  0  0
 35 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 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (140)
633

>  <Formula> (140)
C33H34N6O6

>  <MolWeight> (140)
610.65966

>  <Cat> (140)
S2037

>  <Name> (140)
Candesartan cilexetil (Atacand)

>  <Synonyms> (140)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (140)
RAAS

>  <Form> (140)
Free Base

>  <CAS> (140)
145040-37-5

>  <URL> (140)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
mestranol.cdx
csChFnd80/07282113562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (141)
636

>  <Formula> (141)
C21H26O2

>  <MolWeight> (141)
310.42994

>  <Cat> (141)
S2125

>  <Name> (141)
Mestranol

>  <Synonyms> (141)
N/A

>  <Target> (141)
NULL

>  <Form> (141)
Free Base

>  <CAS> (141)
72-33-3

>  <URL> (141)
http://www.selleckchem.com/products/Mestranol.html

$$$$
Naftopidil.cdx
csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (142)
637

>  <Formula> (142)
C24H28N2O3

>  <MolWeight> (142)
392.49072

>  <Cat> (142)
S2126

>  <Name> (142)
Naftopidil (Flivas)

>  <Synonyms> (142)
KT-611, BM-15275 

>  <Target> (142)
Adrenergic Receptor

>  <Form> (142)
Free Base

>  <CAS> (142)
57149-07-2

>  <URL> (142)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/07282113562D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058   12.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864    6.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    5.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058    6.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040    3.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    8.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    6.4156    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
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  2  0  0  0  0
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 18  9  1  0  0  0  0
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 19 25  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
 19 28  1  1  0  0  0
 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (143)
639

>  <Formula> (143)
C34H50N2O11S

>  <MolWeight> (143)
694.8326

>  <Cat> (143)
S2130

>  <Name> (143)
Atropine sulfate monohydrate

>  <Synonyms> (143)
Tropine 

>  <Target> (143)
AChR

>  <Form> (143)
Sulfate monohydrate

>  <CAS> (143)
5908-99-6

>  <URL> (143)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/07282113562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (144)
640

>  <Formula> (144)
C17H14Cl2F2N2O3

>  <MolWeight> (144)
403.2074664

>  <Cat> (144)
S2131

>  <Name> (144)
Roflumilast (Daxas)

>  <Synonyms> (144)
Daxas

>  <Target> (144)
PDE

>  <Form> (144)
Free Base

>  <CAS> (144)
162401-32-3

>  <URL> (144)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/07282113562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (145)
644

>  <Formula> (145)
C24H31FO6

>  <MolWeight> (145)
434.4977432

>  <Cat> (145)
S3124

>  <Name> (145)
Dexamethasone acetate

>  <Synonyms> (145)
N/A

>  <Target> (145)
IL Receptor,Autophagy

>  <Form> (145)
Free Base

>  <CAS> (145)
1177-87-3

>  <URL> (145)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
Ethynodiol diacetate.cdx
csChFnd80/07282113562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (146)
645

>  <Formula> (146)
C24H32O4

>  <MolWeight> (146)
384.50848

>  <Cat> (146)
S3160

>  <Name> (146)
Ethynodiol diacetate

>  <Synonyms> (146)
N/A 

>  <Target> (146)
Estrogen/progestogen Receptor

>  <Form> (146)
Free Base

>  <CAS> (146)
297-76-7

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

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/07282113562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (147)
646

>  <Formula> (147)
C17H22ClNO

>  <MolWeight> (147)
291.81568

>  <Cat> (147)
S3175

>  <Name> (147)
Atomoxetine HCl

>  <Synonyms> (147)
N/A 

>  <Target> (147)
5-HT Receptor

>  <Form> (147)
hydrochloride

>  <CAS> (147)
82248-59-7

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

$$$$
BRL54443.cdx
csChFnd80/07282113562D

 17 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (148)
647

>  <Formula> (148)
C14H18N2O

>  <MolWeight> (148)
230.30552

>  <Cat> (148)
S2852

>  <Name> (148)
BRL 54443

>  <Synonyms> (148)
N/A 

>  <Target> (148)
5-HT Receptor

>  <Form> (148)
Free Base

>  <CAS> (148)
57477-39-1

>  <URL> (148)
http://www.selleckchem.com/products/brl-54443.html

$$$$
GSK 1292263.cdx
csChFnd80/07282113562D

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 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 12  7  2  0  0  0  0
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 13 16  1  0  0  0  0
 10 13  1  0  0  0  0
  1  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
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 24 19  1  0  0  0  0
 26 25  1  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (149)
648

>  <Formula> (149)
C23H28N4O4S

>  <MolWeight> (149)
456.55782

>  <Cat> (149)
S2149

>  <Name> (149)
GSK1292263

>  <Synonyms> (149)
N/A

>  <Target> (149)
GPR 

>  <Form> (149)
Free Base

>  <CAS> (149)
1032823-75-8

>  <URL> (149)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/07282113562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8696    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3660    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9640    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (150)
652

>  <Formula> (150)
C20H24ClN

>  <MolWeight> (150)
313.86426

>  <Cat> (150)
S3183

>  <Name> (150)
Amitriptyline HCl 

>  <Synonyms> (150)
N/A 

>  <Target> (150)
5-HT Receptor

>  <Form> (150)
hydrochloride

>  <CAS> (150)
549-18-8

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

$$$$
LDE225.cdx
csChFnd80/07282113562D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1781    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.2662    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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  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  1  0  0  0
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  1 15  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
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 25 26  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (151)
653

>  <Formula> (151)
C26H26F3N3O3

>  <MolWeight> (151)
485.4981496

>  <Cat> (151)
S2151

>  <Name> (151)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (151)
N/A 

>  <Target> (151)
Smoothened

>  <Form> (151)
Free Base

>  <CAS> (151)
956697-53-3

>  <URL> (151)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Daphnetin.cdx
csChFnd80/07282113562D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (152)
659

>  <Formula> (152)
C9H6O4

>  <MolWeight> (152)
178.14154

>  <Cat> (152)
S2554

>  <Name> (152)
Daphnetin

>  <Synonyms> (152)
N/A 

>  <Target> (152)
DNA/RNA Synthesis

>  <Form> (152)
Free Base

>  <CAS> (152)
486-35-1

>  <URL> (152)
http://www.selleckchem.com/products/Daphnetin.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/07282113562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13  7  1  0  0  0  0
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 17  9  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (153)
664

>  <Formula> (153)
C19H19ClN2

>  <MolWeight> (153)
310.82056

>  <Cat> (153)
S4012

>  <Name> (153)
Desloratadine 

>  <Synonyms> (153)
N/A

>  <Target> (153)
Histamine Receptor

>  <Form> (153)
Free Base

>  <CAS> (153)
100643-71-8

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

$$$$
Oxybutynin chloride.cdx
csChFnd80/07282113562D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
  9 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (154)
666

>  <Formula> (154)
C22H32ClNO3

>  <MolWeight> (154)
393.94738

>  <Cat> (154)
S3117

>  <Name> (154)
Oxybutynin chloride

>  <Synonyms> (154)
N/A 

>  <Target> (154)
AChR

>  <Form> (154)
Chloride

>  <CAS> (154)
1508-65-2

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

$$$$
ivermectin.cdx
csChFnd80/07282113562D

 68 74  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (155)
669

>  <Formula> (155)
C48H74O14

>  <MolWeight> (155)
875.09276

>  <Cat> (155)
S1351

>  <Name> (155)
Ivermectin

>  <Synonyms> (155)
Stromectol

>  <Target> (155)
Antifection

>  <Form> (155)
Free Base

>  <CAS> (155)
70288-86-7

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

$$$$
MPEP.cdx
csChFnd80/07282113562D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (156)
702

>  <Formula> (156)
C14H11N

>  <MolWeight> (156)
193.24384

>  <Cat> (156)
S2809

>  <Name> (156)
MPEP

>  <Synonyms> (156)
N/A 

>  <Target> (156)
GluR

>  <Form> (156)
Free Base

>  <CAS> (156)
96206-92-7

>  <URL> (156)
http://www.selleckchem.com/products/mpep.html

$$$$
PNU200577.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (157)
703

>  <Formula> (157)
C22H31NO2

>  <MolWeight> (157)
341.48704

>  <Cat> (157)
S2659

>  <Name> (157)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Synonyms> (157)
N/A

>  <Target> (157)
AChR 

>  <Form> (157)
Free Base

>  <CAS> (157)
207679-81-0

>  <URL> (157)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

$$$$
Baicalin.cdx
csChFnd80/07282113562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (158)
704

>  <Formula> (158)
C21H18O11

>  <MolWeight> (158)
446.36102

>  <Cat> (158)
S2269

>  <Name> (158)
Baicalin

>  <Synonyms> (158)
N/A

>  <Target> (158)
GABA Receptor

>  <Form> (158)
Free Base

>  <CAS> (158)
21967-41-9

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

$$$$
Cinchonidine.cdx
csChFnd80/07282113562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 19 24  1  1  0  0  0
M  END
>  <Mol_ID> (159)
713

>  <Formula> (159)
C19H22N2O

>  <MolWeight> (159)
294.39078

>  <Cat> (159)
S2282

>  <Name> (159)
Cinchonidine

>  <Synonyms> (159)
N/A

>  <Target> (159)
Antifection

>  <Form> (159)
Free Base

>  <CAS> (159)
485-71-2

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

$$$$
Cytisine.cdx
csChFnd80/07282113562D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5035    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  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (160)
717

>  <Formula> (160)
C11H14N2O

>  <MolWeight> (160)
190.24166

>  <Cat> (160)
S2287

>  <Name> (160)
Cytisine

>  <Synonyms> (160)
Baphitoxine,Sophorine

>  <Target> (160)
AChR

>  <Form> (160)
Free Base

>  <CAS> (160)
485-35-8 

>  <URL> (160)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
Gramine.cdx
csChFnd80/07282113562D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (161)
727

>  <Formula> (161)
C11H14N2

>  <MolWeight> (161)
174.24226

>  <Cat> (161)
S2304

>  <Name> (161)
Gramine

>  <Synonyms> (161)
N/A

>  <Target> (161)
Others

>  <Form> (161)
Free Base

>  <CAS> (161)
87-52-5

>  <URL> (161)
http://www.selleckchem.com/products/Gramine.html

$$$$
Rotundine.cdx
csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  6  0  0  0
M  END
>  <Mol_ID> (162)
729

>  <Formula> (162)
C21H25NO4

>  <MolWeight> (162)
355.4275

>  <Cat> (162)
S2437

>  <Name> (162)
Rotundine

>  <Synonyms> (162)
N/A 

>  <Target> (162)
Dopamine Receptor

>  <Form> (162)
Free Base

>  <CAS> (162)
483-14-7

>  <URL> (162)
http://www.selleckchem.com/products/rotundine.html

$$$$
Hesperetin.cdx
csChFnd80/07282113562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (163)
731

>  <Formula> (163)
C16H14O6

>  <MolWeight> (163)
302.27876

>  <Cat> (163)
S2308

>  <Name> (163)
Hesperetin

>  <Synonyms> (163)
N/A

>  <Target> (163)
Histamine Receptor

>  <Form> (163)
Free Base

>  <CAS> (163)
520-33-2

>  <URL> (163)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/07282113562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
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 17 22  1  1  0  0  0
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 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
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M  END
>  <Mol_ID> (164)
734

>  <Formula> (164)
C24H40O4

>  <MolWeight> (164)
392.572

>  <Cat> (164)
S2311

>  <Name> (164)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (164)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA 

>  <Target> (164)
Others

>  <Form> (164)
Free Base

>  <CAS> (164)
83-49-8

>  <URL> (164)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Icariin.cdx
csChFnd80/07282113562D

 48 52  0  0  0  0  0  0  0  0999 V2000
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 24 34  1  1  0  0  0
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 11 40  1  0  0  0  0
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M  END
>  <Mol_ID> (165)
735

>  <Formula> (165)
C33H40O15

>  <MolWeight> (165)
676.6617

>  <Cat> (165)
S2312

>  <Name> (165)
Icariin

>  <Synonyms> (165)
N/A

>  <Target> (165)
PDE

>  <Form> (165)
Free Base

>  <CAS> (165)
489-32-7

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

$$$$
Kaempferol.cdx
csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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 13  9  1  0  0  0  0
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 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (166)
737

>  <Formula> (166)
C15H10O6

>  <MolWeight> (166)
286.2363

>  <Cat> (166)
S2314

>  <Name> (166)
Kaempferol

>  <Synonyms> (166)
N/A

>  <Target> (166)
Estrogen/progestogen Receptor modulator

>  <Form> (166)
Free Base

>  <CAS> (166)
520-18-3

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

$$$$
matrine.cdx
csChFnd80/07282113562D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (167)
743

>  <Formula> (167)
C15H24N2O

>  <MolWeight> (167)
248.36386

>  <Cat> (167)
S2322

>  <Name> (167)
Matrine ((+)-Matrine)

>  <Synonyms> (167)
(+)-Matrine

>  <Target> (167)
Opioid Receptor

>  <Form> (167)
Free Base

>  <CAS> (167)
519-02-8 

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

$$$$
Myricitrin.cdx
csChFnd80/07282113562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (168)
746

>  <Formula> (168)
C21H20O12

>  <MolWeight> (168)
464.3763

>  <Cat> (168)
S2327

>  <Name> (168)
Myricitrin (Myricitrine)

>  <Synonyms> (168)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (168)
PKC

>  <Form> (168)
Free Base

>  <CAS> (168)
17912-87-7

>  <URL> (168)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/07282113562D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (169)
749

>  <Formula> (169)
C28H36O15

>  <MolWeight> (169)
612.57644

>  <Cat> (169)
S2331

>  <Name> (169)
Neohesperidin dihydrochalcone (Nhdc)

>  <Synonyms> (169)
Nhdc, Neohesperidin dc, Neohesperidin dhc 

>  <Target> (169)
Others

>  <Form> (169)
Free Base

>  <CAS> (169)
20702-77-6 

>  <URL> (169)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Osthole.cdx
csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (170)
754

>  <Formula> (170)
C15H16O3

>  <MolWeight> (170)
244.28574

>  <Cat> (170)
S2337

>  <Name> (170)
Osthole (Osthol)

>  <Synonyms> (170)
Osthol, Ostole, Ostol

>  <Target> (170)
Others

>  <Form> (170)
Free Base

>  <CAS> (170)
484-12-8

>  <URL> (170)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Phloretin.cdx
csChFnd80/07282113562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (171)
758

>  <Formula> (171)
C15H14O5

>  <MolWeight> (171)
274.26866

>  <Cat> (171)
S2342

>  <Name> (171)
Phloretin

>  <Synonyms> (171)
Dihydronaringenin

>  <Target> (171)
SGLT

>  <Form> (171)
Free Base

>  <CAS> (171)
60-82-2

>  <URL> (171)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Phlorizin.cdx
csChFnd80/07282113562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (172)
759

>  <Formula> (172)
C21H24O10

>  <MolWeight> (172)
436.40926

>  <Cat> (172)
S2343

>  <Name> (172)
Phlorizin (Phloridzin)

>  <Synonyms> (172)
Phlorhizin, Phlorizoside 

>  <Target> (172)
SGLT

>  <Form> (172)
Free Base

>  <CAS> (172)
60-81-1

>  <URL> (172)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

$$$$
Puerarin.cdx
csChFnd80/07282113562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 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 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (173)
761

>  <Formula> (173)
C21H20O10

>  <MolWeight> (173)
432.3775

>  <Cat> (173)
S2346

>  <Name> (173)
Puerarin (Kakonein)

>  <Synonyms> (173)
NPI-31G 

>  <Target> (173)
5-HT Receptor

>  <Form> (173)
Free Base

>  <CAS> (173)
3681-99-0

>  <URL> (173)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Rutin DAB10.cdx
csChFnd80/07282113562D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
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 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
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
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 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (174)
764

>  <Formula> (174)
C27H30O16

>  <MolWeight> (174)
610.5175

>  <Cat> (174)
S2350

>  <Name> (174)
Rutin (Rutoside)

>  <Synonyms> (174)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (174)
NULL

>  <Form> (174)
Free Base

>  <CAS> (174)
153-18-4

>  <URL> (174)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Dihydromyricetin.cdx
csChFnd80/07282113562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (175)
767

>  <Formula> (175)
C15H12O8

>  <MolWeight> (175)
320.25098

>  <Cat> (175)
S2399

>  <Name> (175)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (175)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (175)
Others

>  <Form> (175)
Free Base

>  <CAS> (175)
27200-12-0

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

$$$$
Amantadine HCl.cdx
csChFnd80/07282113562D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (176)
773

>  <Formula> (176)
C10H18ClN

>  <MolWeight> (176)
187.70962

>  <Cat> (176)
S2451

>  <Name> (176)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (176)
Symmetrel

>  <Target> (176)
Dopamine Receptor

>  <Form> (176)
Hydrochloride

>  <CAS> (176)
665-66-7

>  <URL> (176)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Amfebutamone HCl.cdx
csChFnd80/07282113562D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (177)
774

>  <Formula> (177)
C13H19Cl2NO

>  <MolWeight> (177)
276.20206

>  <Cat> (177)
S2452

>  <Name> (177)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (177)
Wellbutrin, Zyban, Budeprion

>  <Target> (177)
Dopamine Receptor

>  <Form> (177)
Hydrochloride

>  <CAS> (177)
31677-93-7

>  <URL> (177)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Benserazide hydrochloride.cdx
csChFnd80/07282113562D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (178)
775

>  <Formula> (178)
C10H16ClN3O5

>  <MolWeight> (178)
293.70414

>  <Cat> (178)
S2453

>  <Name> (178)
Benserazide HCl

>  <Synonyms> (178)
Ro-4-4602

>  <Target> (178)
Dopamine Receptor

>  <Form> (178)
Hydrochloride

>  <CAS> (178)
14919-77-8

>  <URL> (178)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/07282113562D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (179)
778

>  <Formula> (179)
C7H17ClN2O2

>  <MolWeight> (179)
196.67508

>  <Cat> (179)
S2455

>  <Name> (179)
Bethanechol chloride

>  <Synonyms> (179)
N/A 

>  <Target> (179)
AChR

>  <Form> (179)
quaternary-N Chloride salt

>  <CAS> (179)
590-63-6

>  <URL> (179)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/07282113562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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> (180)
779

>  <Formula> (180)
C17H20Cl2N2S

>  <MolWeight> (180)
355.3251

>  <Cat> (180)
S2456

>  <Name> (180)
Chlorpromazine HCl

>  <Synonyms> (180)
Sonazine

>  <Target> (180)
Dopamine Receptor, Potassium Channel

>  <Form> (180)
Hydrochloride

>  <CAS> (180)
69-09-0

>  <URL> (180)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/07282113562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (181)
780

>  <Formula> (181)
C9H10Cl3N3

>  <MolWeight> (181)
266.5548

>  <Cat> (181)
S2458

>  <Name> (181)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (181)
Catapres

>  <Target> (181)
Adrenergic Receptor

>  <Form> (181)
Hydrochloride

>  <CAS> (181)
4205-91-8

>  <URL> (181)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Clozapine.cdx
csChFnd80/07282113562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2701    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  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
  2 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  3  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (182)
781

>  <Formula> (182)
C18H19ClN4

>  <MolWeight> (182)
326.82326

>  <Cat> (182)
S2459

>  <Name> (182)
Clozapine (Clozaril)

>  <Synonyms> (182)
Leponex, Fazaclo

>  <Target> (182)
5-HT Receptor

>  <Form> (182)
Free Base

>  <CAS> (182)
5786-21-0

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

$$$$
Domperidone.cdx
csChFnd80/07282113562D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (183)
784

>  <Formula> (183)
C22H24ClN5O2

>  <MolWeight> (183)
425.91126

>  <Cat> (183)
S2461

>  <Name> (183)
Domperidone (Motilium)

>  <Synonyms> (183)
Motilium, Motillium, Motinorm, Costi 

>  <Target> (183)
Dopamine Receptor

>  <Form> (183)
Free Base

>  <CAS> (183)
57808-66-9

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

$$$$
Estriol.cdx
csChFnd80/07282113562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (184)
785

>  <Formula> (184)
C18H24O3

>  <MolWeight> (184)
288.38136

>  <Cat> (184)
S2466

>  <Name> (184)
Estriol

>  <Synonyms> (184)
Oestriol

>  <Target> (184)
Estrogen/progestogen Receptor

>  <Form> (184)
Free Base

>  <CAS> (184)
50-27-1

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

$$$$
Gallamine triethiodide.cdx
csChFnd80/07282113562D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (185)
788

>  <Formula> (185)
C30H60I3N3O3

>  <MolWeight> (185)
891.52911

>  <Cat> (185)
S2471

>  <Name> (185)
Gallamine triethiodide (Flaxedil)

>  <Synonyms> (185)
Flaxedil

>  <Target> (185)
AChR

>  <Form> (185)
tri-quaternary-N iodide salt

>  <CAS> (185)
65-29-2

>  <URL> (185)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Hexestrol.cdx
csChFnd80/07282113562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 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
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (186)
789

>  <Formula> (186)
C18H22O2

>  <MolWeight> (186)
270.36608

>  <Cat> (186)
S2473

>  <Name> (186)
Hexestrol (Bibenzyl)

>  <Synonyms> (186)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex 

>  <Target> (186)
Estrogen/progestogen Receptor

>  <Form> (186)
Free Base

>  <CAS> (186)
84-16-2

>  <URL> (186)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Loperamide HCl.cdx
csChFnd80/07282113562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8850    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2775    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2273    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5227    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
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 13  8  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 24 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <Mol_ID> (187)
792

>  <Formula> (187)
C29H34Cl2N2O2

>  <MolWeight> (187)
513.49846

>  <Cat> (187)
S2480

>  <Name> (187)
Loperamide hydrochloride

>  <Synonyms> (187)
N/A

>  <Target> (187)
Opioid Receptor

>  <Form> (187)
Hydrochloride

>  <CAS> (187)
34552-83-5

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

$$$$
Olanzapine.cdx
csChFnd80/07282113562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (188)
808

>  <Formula> (188)
C17H20N4S

>  <MolWeight> (188)
312.4325

>  <Cat> (188)
S2493

>  <Name> (188)
Olanzapine (Zyprexa)

>  <Synonyms> (188)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (188)
5-HT Receptor, Dopamine Receptor

>  <Form> (188)
Free Base

>  <CAS> (188)
132539-06-1

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

$$$$
Olopatadine HCl.cdx
csChFnd80/07282113562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (189)
809

>  <Formula> (189)
C21H24ClNO3

>  <MolWeight> (189)
373.87316

>  <Cat> (189)
S2494

>  <Name> (189)
Olopatadine hydrochloride (Opatanol)

>  <Synonyms> (189)
Opatanol, Pataday, Patanase, Allelock 

>  <Target> (189)
Histamine Receptor

>  <Form> (189)
Hydrochloride

>  <CAS> (189)
140462-76-6

>  <URL> (189)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/07282113562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (190)
810

>  <Formula> (190)
C13H12N2O2

>  <MolWeight> (190)
228.24658

>  <Cat> (190)
S2496

>  <Name> (190)
Ozagrel

>  <Synonyms> (190)
OKY 046 

>  <Target> (190)
Factor Xa

>  <Form> (190)
Free Base

>  <CAS> (190)
82571-53-7

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

$$$$
Pancuronium bromide.cdx
csChFnd80/07282113562D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555   10.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0448    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    7.3224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 12  1  0  0  0  0
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  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  1  0  0  0
  2 24  1  6  0  0  0
  4 25  1  6  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 18  1  0  0  0  0
 18 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 23  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <Mol_ID> (191)
811

>  <Formula> (191)
C35H60Br2N2O4

>  <MolWeight> (191)
732.6699

>  <Cat> (191)
S2497

>  <Name> (191)
Pancuronium dibromide

>  <Synonyms> (191)
N/A

>  <Target> (191)
AChR

>  <Form> (191)
di-quaternary-N bromide salt

>  <CAS> (191)
15500-66-0

>  <URL> (191)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
Racecadotril.cdx
csChFnd80/07282113562D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (192)
814

>  <Formula> (192)
C21H23NO4S

>  <MolWeight> (192)
385.47662

>  <Cat> (192)
S2503

>  <Name> (192)
Racecadotril (Acetorphan)

>  <Synonyms> (192)
Acetorphan

>  <Target> (192)
Opioid Receptor

>  <Form> (192)
Free Base

>  <CAS> (192)
81110-73-8

>  <URL> (192)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/07282113562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  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  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
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 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (193)
817

>  <Formula> (193)
C17H22BrNO4

>  <MolWeight> (193)
384.26488

>  <Cat> (193)
S2508

>  <Name> (193)
Scopolamine hydrobromide

>  <Synonyms> (193)
N/A

>  <Target> (193)
AChR

>  <Form> (193)
Hydrobromide

>  <CAS> (193)
114-49-8

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

$$$$
Sotalol HCl.cdx
csChFnd80/07282113562D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (194)
818

>  <Formula> (194)
C12H21ClN2O3S

>  <MolWeight> (194)
308.82474

>  <Cat> (194)
S2509

>  <Name> (194)
Sotalol HCl

>  <Synonyms> (194)
Sotalex

>  <Target> (194)
Adrenergic Receptor

>  <Form> (194)
Hydrochloride

>  <CAS> (194)
959-24-0

>  <URL> (194)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/07282113562D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 19  1  0  0  0  0
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 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (195)
822

>  <Formula> (195)
C23H39ClN6O7S

>  <MolWeight> (195)
579.10976

>  <Cat> (195)
S2515

>  <Name> (195)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Synonyms> (195)
Levitra 

>  <Target> (195)
PDE

>  <Form> (195)
Hydrochloride trihydrate

>  <CAS> (195)
224785-90-4

>  <URL> (195)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/07282113562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (196)
823

>  <Formula> (196)
C20H24ClN

>  <MolWeight> (196)
313.86426

>  <Cat> (196)
S2517

>  <Name> (196)
Maprotiline hydrochloride

>  <Synonyms> (196)
Deprilept, Ludiomil, Psymion

>  <Target> (196)
Reuptake inhibitor

>  <Form> (196)
Hydrochloride

>  <CAS> (196)
10347-81-6

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

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/07282113562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    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
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    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (197)
824

>  <Formula> (197)
C14H15ClN2

>  <MolWeight> (197)
246.7353

>  <Cat> (197)
S2519

>  <Name> (197)
Naphazoline hydrochloride (Naphcon)

>  <Synonyms> (197)
Naphcon, Albalon

>  <Target> (197)
Adrenergic Receptor

>  <Form> (197)
Hydrochloride

>  <CAS> (197)
550-99-2

>  <URL> (197)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Epinephrine bitartrate.cdx
csChFnd80/07282113562D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (198)
825

>  <Formula> (198)
C13H19NO9

>  <MolWeight> (198)
333.29126

>  <Cat> (198)
S2521

>  <Name> (198)
Epinephrine bitartrate (Adrenalinium)

>  <Synonyms> (198)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate 

>  <Target> (198)
Adrenergic Receptor

>  <Form> (198)
tartrate

>  <CAS> (198)
51-42-3

>  <URL> (198)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/07282113562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (199)
830

>  <Formula> (199)
C8H12ClNO2

>  <MolWeight> (199)
189.63938

>  <Cat> (199)
S2529

>  <Name> (199)
Dopamine hydrochloride (Inotropin)

>  <Synonyms> (199)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin 

>  <Target> (199)
Dopamine Receptor

>  <Form> (199)
Hydrochloride 

>  <CAS> (199)
62-31-7

>  <URL> (199)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/07282113562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (200)
833

>  <Formula> (200)
C17H22ClNO3

>  <MolWeight> (200)
323.81448

>  <Cat> (200)
S2533

>  <Name> (200)
Ritodrine hydrochloride (Yutopar)

>  <Synonyms> (200)
DU 21220; Miolene; NSC 291565

>  <Target> (200)
Adrenergic Receptor

>  <Form> (200)
Hydrochloride

>  <CAS> (200)
23239-51-2

>  <URL> (200)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
fty720.cdx
csChFnd80/07282113562D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (201)
839

>  <Formula> (201)
C19H34ClNO2

>  <MolWeight> (201)
343.93176

>  <Cat> (201)
S5002

>  <Name> (201)
Fingolimod (FTY720) HCl

>  <Synonyms> (201)
Gilenia 

>  <Target> (201)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (201)
Hydrochloride

>  <URL> (201)
http://www.selleckchem.com/products/FTY720.html

$$$$
Toremifene Citrate.cdx
csChFnd80/07282113562D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   12.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   12.9683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7284    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 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 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (202)
842

>  <Formula> (202)
C32H36ClNO8

>  <MolWeight> (202)
598.08314

>  <Cat> (202)
S1776

>  <Name> (202)
Toremifene Citrate (Fareston, Acapodene)

>  <Synonyms> (202)
Fareston, Acapodene

>  <Target> (202)
Estrogen/progestogen Receptor

>  <Form> (202)
Citrate 

>  <CAS> (202)
89778-27-8

>  <URL> (202)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/07282113562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6481    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    3.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9480    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8564    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564    6.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    7.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    6.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8309    3.8982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 10 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (203)
849

>  <Formula> (203)
C19H24Cl2N2

>  <MolWeight> (203)
351.31326

>  <Cat> (203)
S2541

>  <Name> (203)
Clomipramine hydrochloride (Anafranil)

>  <Synonyms> (203)
Anafranil

>  <Target> (203)
5-HT Receptor

>  <Form> (203)
Hydrochloride

>  <CAS> (203)
17321-77-6

>  <URL> (203)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Trospium chloride.cdx
csChFnd80/07282113562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.7530   10.2591    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.3404    6.9562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    8.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5669    9.7107    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2603    7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    6.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    5.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2326    5.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    9.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    4.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    4.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    5.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8341    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6293    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3293    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6293    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   10.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   11.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   10.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  1  0  0  0
  5 11  1  6  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 16  1  0  0  0  0
  6 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  6  1  0  0  0  0
M  END
>  <Mol_ID> (204)
859

>  <Formula> (204)
C25H30ClNO3

>  <MolWeight> (204)
427.9636

>  <Cat> (204)
S2549

>  <Name> (204)
Trospium chloride (Sanctura)

>  <Synonyms> (204)
Sanctura

>  <Target> (204)
AChR

>  <Form> (204)
quaternary-N chloride salt

>  <CAS> (204)
10405-02-4

>  <URL> (204)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
Tolterodine tartrate.cdx
csChFnd80/07282113562D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    6.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    4.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0291    3.1873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1291    4.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6291    3.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0291    0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1291    1.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  6  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (205)
860

>  <Formula> (205)
C26H37NO7

>  <MolWeight> (205)
475.57448

>  <Cat> (205)
S2550

>  <Name> (205)
Tolterodine tartrate (Detrol LA)

>  <Synonyms> (205)
Detrol LA, Kabi-2234, PNU-200583E 

>  <Target> (205)
AChR

>  <Form> (205)
Tartrate 

>  <CAS> (205)
124937-52-6

>  <URL> (205)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

$$$$
Clomifene citrate.cdx
csChFnd80/07282113562D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 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  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (206)
862

>  <Formula> (206)
C32H36ClNO8

>  <MolWeight> (206)
598.08314

>  <Cat> (206)
S2561

>  <Name> (206)
Clomifene citrate (Serophene)

>  <Synonyms> (206)
Clomid, Serophene, Milophene

>  <Target> (206)
Estrogen/progestogen Receptor

>  <Form> (206)
Citrate

>  <CAS> (206)
50-41-9

>  <URL> (206)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Cortisone acetate.cdx
csChFnd80/07282113562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (207)
865

>  <Formula> (207)
C23H30O6

>  <MolWeight> (207)
402.4807

>  <Cat> (207)
S2559

>  <Name> (207)
Cortisone acetate (Cortone)

>  <Synonyms> (207)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (207)
Glucocorticoid Receptor

>  <Form> (207)
Free Base

>  <CAS> (207)
18357

>  <URL> (207)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/07282113562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (208)
866

>  <Formula> (208)
C11H18ClNO3

>  <MolWeight> (208)
247.71852

>  <Cat> (208)
S2566

>  <Name> (208)
Isoprenaline hydrochloride

>  <Synonyms> (208)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747 

>  <Target> (208)
Adrenergic Receptor

>  <Form> (208)
Hydrochloride

>  <CAS> (208)
51-30-9

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

$$$$
R7935788.cdx
csChFnd80/07282113562D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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901119-35-5

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552325-73-2

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>  <CAS> (213)
937174-76-0

>  <URL> (213)
http://www.selleckchem.com/products/GSK690693.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (214)
905

>  <Formula> (214)
C26H32F2O7

>  <MolWeight> (214)
494.5248864

>  <Cat> (214)
S2608

>  <Name> (214)
Fluocinonide (Vanos)

>  <Synonyms> (214)
Fluonex, Lidex, Lidex-E, Lonide, Lyderm 

>  <Target> (214)
Glucocorticoid Receptor

>  <Form> (214)
Free Base

>  <CAS> (214)
356-12-7

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

$$$$
Ginkgolide A.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (215)
906

>  <Formula> (215)
C20H24O9

>  <MolWeight> (215)
408.39916

>  <Cat> (215)
S2026

>  <Name> (215)
Ginkgolide A

>  <Synonyms> (215)
BN52020

>  <Target> (215)
GABA Receptor

>  <Form> (215)
Free Base

>  <CAS> (215)
15291-75-5

>  <URL> (215)
http://www.selleckchem.com/products/ginkgolide-a.html

$$$$
Ciproxifan.cdx
csChFnd80/07282113562D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (216)
908

>  <Formula> (216)
C20H22N2O6

>  <MolWeight> (216)
386.39848

>  <Cat> (216)
S2813

>  <Name> (216)
Ciproxifan Maleate

>  <Synonyms> (216)
FUB 359

>  <Target> (216)
Histamine Receptor 

>  <Form> (216)
Maleate

>  <CAS> (216)
184025-19-2

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

$$$$
Prednisolone acetate.cdx
csChFnd80/07282113562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (217)
910

>  <Formula> (217)
C23H30O6

>  <MolWeight> (217)
402.4807

>  <Cat> (217)
S2570

>  <Name> (217)
Prednisolone acetate (Omnipred)

>  <Synonyms> (217)
Omnipred

>  <Target> (217)
Glucocorticoid Receptor

>  <Form> (217)
Free Base

>  <CAS> (217)
52-21-1

>  <URL> (217)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
ADL5859.cdx
csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 15  8  1  0  0  0  0
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  6 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (218)
917

>  <Formula> (218)
C24H29ClN2O3

>  <MolWeight> (218)
428.95166

>  <Cat> (218)
S1139

>  <Name> (218)
ADL5859 HCl

>  <Synonyms> (218)
N/A 

>  <Target> (218)
Opioid Receptor

>  <Form> (218)
Hydrochloride

>  <CAS> (218)
850173-95-4

>  <URL> (218)
http://www.selleckchem.com/products/ADL-5859.html

$$$$
BMY7378.cdx
csChFnd80/07282113562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    9.9560    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1684    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2098    7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8511    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
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 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (219)
918

>  <Formula> (219)
C22H33Cl2N3O3

>  <MolWeight> (219)
458.42172

>  <Cat> (219)
S2691

>  <Name> (219)
BMY 7378 Dihydrochloride

>  <Synonyms> (219)
N/A

>  <Target> (219)
5-HT Receptor

>  <Form> (219)
Dihydrochloride

>  <CAS> (219)
21102-95-4

>  <URL> (219)
http://www.selleckchem.com/products/bmy-7378.html

$$$$
BRL15572.cdx
csChFnd80/07282113562D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  7  1  0  0  0  0
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 14 15  1  0  0  0  0
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 10 17  1  0  0  0  0
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 21 10  1  0  0  0  0
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 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (220)
924

>  <Formula> (220)
C25H29Cl3N2O

>  <MolWeight> (220)
479.86956

>  <Cat> (220)
S2677

>  <Name> (220)
BRL-15572

>  <Synonyms> (220)
N/A

>  <Target> (220)
5-HT Receptor

>  <Form> (220)
Dihydrochloride

>  <CAS> (220)
193611-72-2

>  <URL> (220)
http://www.selleckchem.com/products/brl-15572.html

$$$$
JTC801.cdx
csChFnd80/07282113562D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 29 22  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (221)
931

>  <Formula> (221)
C26H26ClN3O2

>  <MolWeight> (221)
447.95654

>  <Cat> (221)
S2722

>  <Name> (221)
JTC-801

>  <Synonyms> (221)
N/A

>  <Target> (221)
Opioid Receptor

>  <Form> (221)
Hydrochloride

>  <CAS> (221)
244218-51-7

>  <URL> (221)
http://www.selleckchem.com/products/jtc-801.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/07282113562D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  4  1  0  0  0  0
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 18  1  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (222)
937

>  <Formula> (222)
C20H23BrN2O4

>  <MolWeight> (222)
435.31162

>  <Cat> (222)
S2585

>  <Name> (222)
Brompheniramine hydrogen maleate

>  <Synonyms> (222)
N/A

>  <Target> (222)
Histamine Receptor

>  <Form> (222)
Maleate

>  <CAS> (222)
980-71-2

>  <URL> (222)
http://www.selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/07282113562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (223)
938

>  <Formula> (223)
C24H26N2O4

>  <MolWeight> (223)
406.47424

>  <Cat> (223)
S1831

>  <Name> (223)
Carvedilol

>  <Synonyms> (223)
Coreg, Dilatrend

>  <Target> (223)
Adrenergic Receptor

>  <Form> (223)
Free Base

>  <CAS> (223)
72956-09-3

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

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/07282113562D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (224)
939

>  <Formula> (224)
C9H14ClNO2

>  <MolWeight> (224)
203.66596

>  <Cat> (224)
S2569

>  <Name> (224)
Phenylephrine hydrochloride

>  <Synonyms> (224)
N/A

>  <Target> (224)
Adrenergic Receptor

>  <Form> (224)
Hydrochloride

>  <CAS> (224)
61-76-7

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

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/07282113562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 12 24  1  1  0  0  0
 10 25  1  6  0  0  0
  7 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (225)
940

>  <Formula> (225)
C24H34O4

>  <MolWeight> (225)
386.52436

>  <Cat> (225)
S2567

>  <Name> (225)
Medroxyprogesterone acetate

>  <Synonyms> (225)
Medroxyprogesterone 17-acetate, MPA 

>  <Target> (225)
Estrogen/progestogen Receptor

>  <Form> (225)
Free Base

>  <CAS> (225)
71-58-9

>  <URL> (225)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$

csChFnd80/07282113562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.1306    3.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    3.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4456    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  2 10  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 17  1  0  0  0  0
 12 13  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (226)
942

>  <Formula> (226)
C16H25ClN2O

>  <MolWeight> (226)
296.8355

>  <Cat> (226)
S3189

>  <Name> (226)
Ropinirole HCl

>  <Synonyms> (226)
N/A 

>  <Target> (226)
Dopamine Receptor

>  <Form> (226)
HCl

>  <CAS> (226)
91374-20-8

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

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/07282113562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (227)
943

>  <Formula> (227)
C8H12ClNO2

>  <MolWeight> (227)
189.63938

>  <Cat> (227)
S3188

>  <Name> (227)
(+,-)-Octopamine HCl

>  <Synonyms> (227)
N/A 

>  <Target> (227)
Dopamine Receptor

>  <Form> (227)
HCl

>  <CAS> (227)
770-05-8

>  <URL> (227)
http://www.selleckchem.com/products/octopamine-hcl.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/07282113562D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   12.8181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6061    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4517    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3719    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9392    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 40 41  2  0  0  0  0
 41 37  1  0  0  0  0
M  END
>  <Mol_ID> (228)
955

>  <Formula> (228)
C29H30N6O6

>  <MolWeight> (228)
558.5851

>  <Cat> (228)
S1604

>  <Name> (228)
Olmesartan medoxomil (Benicar)

>  <Synonyms> (228)
Olmetec 

>  <Target> (228)
RAAS

>  <Form> (228)
Free Base

>  <CAS> (228)
144689-63-4

>  <URL> (228)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
Pramipexole.cdx
csChFnd80/07282113562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
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 13  5  1  0  0  0  0
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M  END
>  <Mol_ID> (229)
957

>  <Formula> (229)
C10H17N3S

>  <MolWeight> (229)
211.32708

>  <Cat> (229)
S2460

>  <Name> (229)
Pramipexole (Mirapex)

>  <Synonyms> (229)
Mirapexin, Sifrol

>  <Target> (229)
Dopamine Receptor

>  <Form> (229)
Free Base

>  <CAS> (229)
104632-26-0

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

$$$$
RS-127445.cdx
csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (230)
964

>  <Formula> (230)
C17H16FN3

>  <MolWeight> (230)
281.3274432

>  <Cat> (230)
S2698

>  <Name> (230)
RS-127445

>  <Synonyms> (230)
N/A

>  <Target> (230)
5-HT Receptor

>  <Form> (230)
Free Base

>  <CAS> (230)
199864-87-3

>  <URL> (230)
http://www.selleckchem.com/products/rs-127445.html

$$$$
Fluticasone propionate.cdx
csChFnd80/07282113562D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 33 35  1  0  0  0  0
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M  END
>  <Mol_ID> (231)
965

>  <Formula> (231)
C25H31F3O5S

>  <MolWeight> (231)
500.5708496

>  <Cat> (231)
S1992

>  <Name> (231)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (231)
N/A 

>  <Target> (231)
Glucocorticoid Receptor

>  <Form> (231)
Free Base

>  <CAS> (231)
80474-14-2

>  <URL> (231)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (232)
966

>  <Formula> (232)
C42H52N4O12

>  <MolWeight> (232)
804.88188

>  <Cat> (232)
S2020

>  <Name> (232)
Formoterol hemifumarate

>  <Synonyms> (232)
N/A

>  <Target> (232)
Adrenergic Receptor

>  <Form> (232)
Hemifumarate

>  <CAS> (232)
43229-80-7

>  <URL> (232)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (233)
967

>  <Formula> (233)
C23H23NO5S

>  <MolWeight> (233)
425.49742

>  <Cat> (233)
S2024

>  <Name> (233)
Ketotifen fumarate (Zaditor)

>  <Synonyms> (233)
N/A 

>  <Target> (233)
Histamine Receptor

>  <Form> (233)
Fumarate 

>  <CAS> (233)
34580-14-8

>  <URL> (233)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/07282113562D

 20 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (234)
969

>  <Formula> (234)
C17H19N3

>  <MolWeight> (234)
265.35286

>  <Cat> (234)
S2016

>  <Name> (234)
Mirtazapine (Remeron, Avanza)

>  <Synonyms> (234)
N/A 

>  <Target> (234)
5-HT Receptor

>  <Form> (234)
Free Base

>  <CAS> (234)
85650-52-8 

>  <URL> (234)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Mometasone furoate.cdx
csChFnd80/07282113562D

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   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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  2 18  2  0  0  0  0
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 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (235)
970

>  <Formula> (235)
C27H30Cl2O6

>  <MolWeight> (235)
521.4295

>  <Cat> (235)
S1987

>  <Name> (235)
Mometasone furoate

>  <Synonyms> (235)
N/A

>  <Target> (235)
Glucocorticoid Receptor

>  <Form> (235)
Furoate

>  <CAS> (235)
83919-23-7

>  <URL> (235)
http://www.selleckchem.com/products/mometasone-furoate.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/07282113562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (236)
974

>  <Formula> (236)
C20H30ClN5O3

>  <MolWeight> (236)
423.9369

>  <Cat> (236)
S2025

>  <Name> (236)
Urapidil hydrochloride

>  <Synonyms> (236)
N/A

>  <Target> (236)
5-HT Receptor

>  <Form> (236)
Hydrochloride

>  <CAS> (236)
64887-14-5

>  <URL> (236)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/07282113562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 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 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (237)
979

>  <Formula> (237)
C19H18Cl3N3O3S

>  <MolWeight> (237)
474.78852

>  <Cat> (237)
S1833

>  <Name> (237)
Butoconazole nitrate

>  <Synonyms> (237)
N/A

>  <Target> (237)
Antifection

>  <Form> (237)
Nitrate

>  <CAS> (237)
64872-77-1

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

$$$$
Phentolamine mesilate.cdx
csChFnd80/07282113562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    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
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  3 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  3  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (238)
981

>  <Formula> (238)
C18H23N3O4S

>  <MolWeight> (238)
377.45792

>  <Cat> (238)
S2038

>  <Name> (238)
Phentolamine Mesylate 

>  <Synonyms> (238)
Regitine

>  <Target> (238)
adrenergic receptor

>  <Form> (238)
Mesylate 

>  <CAS> (238)
65-28-1

>  <URL> (238)
http://www.selleckchem.com/products/phentolamine-mesilate.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/07282113562D

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4997    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (239)
987

>  <Formula> (239)
C33H47NO13

>  <MolWeight> (239)
665.72518

>  <Cat> (239)
S1517

>  <Name> (239)
Natamycin

>  <Synonyms> (239)
Pimaricin

>  <Target> (239)
Antifection

>  <Form> (239)
Free Base

>  <CAS> (239)
7681-93-8

>  <URL> (239)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (240)
989

>  <Formula> (240)
C17H26ClNO4

>  <MolWeight> (240)
343.84564

>  <Cat> (240)
S2607

>  <Name> (240)
Buflomedil HCl

>  <Synonyms> (240)
N/A

>  <Target> (240)
Adrenergic Receptor

>  <Form> (240)
Hydrochloride

>  <CAS> (240)
35543-24-9

>  <URL> (240)
http://www.selleckchem.com/products/auflomedil-hcl.html

$$$$
Clobetasol propionate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (241)
990

>  <Formula> (241)
C25H32ClFO5

>  <MolWeight> (241)
466.9699832

>  <Cat> (241)
S2584

>  <Name> (241)
Clobetasol propionate

>  <Synonyms> (241)
N/A

>  <Target> (241)
Glucocorticoid Receptor

>  <Form> (241)
Free Base

>  <CAS> (241)
25122-46-7

>  <URL> (241)
http://www.selleckchem.com/products/clobetasol-propionate.html

$$$$
Tolvaptan.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (242)
999

>  <Formula> (242)
C26H25ClN2O3

>  <MolWeight> (242)
448.9413

>  <Cat> (242)
S2593

>  <Name> (242)
Tolvaptan (OPC-41061)

>  <Synonyms> (242)
Samsca 

>  <Target> (242)
Estrogen/progestogen Receptor

>  <Form> (242)
Free Base

>  <CAS> (242)
150683-30-0

>  <URL> (242)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (243)
1009

>  <Formula> (243)
C25H31ClN2O5

>  <MolWeight> (243)
474.97704

>  <Cat> (243)
S2581

>  <Name> (243)
Quinapril hydrochloride (Accupril)

>  <Synonyms> (243)
N/A 

>  <Target> (243)
RAAS

>  <Form> (243)
Hydrochloride

>  <CAS> (243)
82586-55-8

>  <URL> (243)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Scopine.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (244)
1010

>  <Formula> (244)
C8H13NO2

>  <MolWeight> (244)
155.19432

>  <Cat> (244)
S2545

>  <Name> (244)
Scopine

>  <Synonyms> (244)
N/A

>  <Target> (244)
Adrenergic Receptor

>  <Form> (244)
Free Base

>  <CAS> (244)
498-45-3

>  <URL> (244)
http://www.selleckchem.com/products/scopine.html

$$$$
Atracurium besylate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (245)
1011

>  <Formula> (245)
C65H82N2O18S2

>  <MolWeight> (245)
1243.47918

>  <Cat> (245)
S1832

>  <Name> (245)
Atracurium besylate

>  <Synonyms> (245)
N/A

>  <Target> (245)
AChR

>  <Form> (245)
Dibesylate

>  <CAS> (245)
64228-81-5

>  <URL> (245)
http://www.selleckchem.com/products/atracurium-besylate.html

$$$$
Captopril.cdx
csChFnd80/07282113562D

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    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (246)
1012

>  <Formula> (246)
C9H15NO3S

>  <MolWeight> (246)
217.2853

>  <Cat> (246)
S2051

>  <Name> (246)
Captopril (Capoten)

>  <Synonyms> (246)
N/A 

>  <Target> (246)
RAAS

>  <Form> (246)
Free Base

>  <CAS> (246)
62571-86-2

>  <URL> (246)
http://www.selleckchem.com/products/captopril-capoten.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/07282113562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  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
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (247)
1013

>  <Formula> (247)
C21H22ClN

>  <MolWeight> (247)
323.85908

>  <Cat> (247)
S2044

>  <Name> (247)
Cyproheptadine hydrochloride (Periactin)

>  <Synonyms> (247)
N/A 

>  <Target> (247)
Histamine Receptor

>  <Form> (247)
Hydrochloride

>  <CAS> (247)
969-33-5 

>  <URL> (247)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/07282113562D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (248)
1025

>  <Formula> (248)
C22H35NO8

>  <MolWeight> (248)
441.5152

>  <Cat> (248)
S1206

>  <Name> (248)
Bisoprolol fumarate

>  <Synonyms> (248)
EMD33512

>  <Target> (248)
Adrenergic Receptor

>  <Form> (248)
fumarate

>  <CAS> (248)
104344-23-2

>  <URL> (248)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/07282113562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (249)
1030

>  <Formula> (249)
C14H22N2O

>  <MolWeight> (249)
234.33728

>  <Cat> (249)
S1357

>  <Name> (249)
Lidocaine (Alphacaine)

>  <Synonyms> (249)
Alphacaine, Xylocaine, lignocaine

>  <Target> (249)
Histamine Receptor

>  <Form> (249)
Free Base

>  <CAS> (249)
137-58-6

>  <URL> (249)
http://www.selleckchem.com/products/Lidocaine.html

$$$$

csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9603    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 25 21  1  0  0  0  0
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 29 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (250)
1031

>  <Formula> (250)
C19H24BrNO5S2

>  <MolWeight> (250)
490.43156

>  <Cat> (250)
S2547

>  <Name> (250)
Tiotropium Bromide hydrate

>  <Synonyms> (250)
N/A 

>  <Target> (250)
AChR

>  <Form> (250)
quaternary-N bromide salt&hydr

>  <CAS> (250)
139404-48-1

>  <URL> (250)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
ADX47273.cdx
csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   10.1898    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   12.2849    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 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
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (251)
1033

>  <Formula> (251)
C20H17F2N3O2

>  <MolWeight> (251)
369.3646864

>  <Cat> (251)
S2690

>  <Name> (251)
ADX-47273

>  <Synonyms> (251)
N/A 

>  <Target> (251)
GluR

>  <Form> (251)
Free Base

>  <CAS> (251)
851881-60-2

>  <URL> (251)
http://www.selleckchem.com/products/adx-47273.html

$$$$
PHA.cdx
csChFnd80/07282113562D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (252)
1034

>  <Formula> (252)
C12H11N3O

>  <MolWeight> (252)
213.23524

>  <Cat> (252)
S2742

>  <Name> (252)
PHA-767491

>  <Synonyms> (252)
N/A 

>  <Target> (252)
CDK

>  <Form> (252)
Free Base

>  <CAS> (252)
845714-00-3

>  <URL> (252)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/07282113562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (253)
1035

>  <Formula> (253)
C18H30ClNO3

>  <MolWeight> (253)
343.8887

>  <Cat> (253)
S1827

>  <Name> (253)
Betaxolol hydrochloride (Betoptic)

>  <Synonyms> (253)
Lokren ,Kerlone 

>  <Target> (253)
Adrenergic Receptor

>  <Form> (253)
Hydrochloride

>  <CAS> (253)
63659-19-8

>  <URL> (253)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Estradiol Valerate.cdx
csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  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
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (254)
1042

>  <Formula> (254)
C23H32O3

>  <MolWeight> (254)
356.49838

>  <Cat> (254)
S3149

>  <Name> (254)
Estradiol valerate

>  <Synonyms> (254)
N/A 

>  <Target> (254)
Estrogen/progestogen Receptor

>  <Form> (254)
Free Base

>  <CAS> (254)
979-32-8

>  <URL> (254)
http://www.selleckchem.com/products/estradiol-valerate.html

$$$$
Benztropine mesylate.cdx
csChFnd80/07282113562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (255)
1048

>  <Formula> (255)
C22H29NO4S

>  <MolWeight> (255)
403.53496

>  <Cat> (255)
S3163

>  <Name> (255)
Benztropine mesylate

>  <Synonyms> (255)
N/A 

>  <Target> (255)
Histamine Receptor

>  <Form> (255)
Mesylate

>  <CAS> (255)
132-17-2

>  <URL> (255)
http://www.selleckchem.com/products/benztropine-mesylate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/07282113562D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (256)
1049

>  <Formula> (256)
C8H14Cl2N2

>  <MolWeight> (256)
209.11616

>  <Cat> (256)
S3176

>  <Name> (256)
Betahistine 2HCl

>  <Synonyms> (256)
N/A 

>  <Target> (256)
Histamine Receptor

>  <Form> (256)
2HCl

>  <CAS> (256)
5579-84-0

>  <URL> (256)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/07282113562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  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 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (257)
1052

>  <Formula> (257)
C22H27BrN2O2S

>  <MolWeight> (257)
463.43098

>  <Cat> (257)
S3180

>  <Name> (257)
Eletriptan HBr

>  <Synonyms> (257)
N/A 

>  <Target> (257)
5-HT Receptor

>  <Form> (257)
HBr

>  <CAS> (257)
177834-92-3

>  <URL> (257)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/07282113562D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (258)
1056

>  <Formula> (258)
C21H26Cl2F3N3S

>  <MolWeight> (258)
480.4174496

>  <Cat> (258)
S3201

>  <Name> (258)
Trifluoperazine 2HCl

>  <Synonyms> (258)
 N/A 

>  <Target> (258)
Dopamine Receptor

>  <Form> (258)
Dihydrochlorid

>  <CAS> (258)
440-17-5

>  <URL> (258)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Meptazinol hydrochloride.cdx
csChFnd80/07282113562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9900    3.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    3.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    2.9245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0457    4.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    5.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    2.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 15 16  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (259)
1057

>  <Formula> (259)
C15H24ClNO

>  <MolWeight> (259)
269.81016

>  <Cat> (259)
S3204

>  <Name> (259)
Meptazinol HCl

>  <Synonyms> (259)
N/A 

>  <Target> (259)
Opioid Receptor

>  <Form> (259)
HCl

>  <CAS> (259)
59263-76-2

>  <URL> (259)
http://www.selleckchem.com/products/meptazinol-hydrochloride.html

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/07282113562D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (260)
1058

>  <Formula> (260)
C9H12ClNO3

>  <MolWeight> (260)
217.64948

>  <Cat> (260)
S3185

>  <Name> (260)
Adrenalone HCl

>  <Synonyms> (260)
N/A 

>  <Target> (260)
Adrenergic Receptor

>  <Form> (260)
hydrochloride

>  <CAS> (260)
62-13-5

>  <URL> (260)
http://www.selleckchem.com/products/adrenalone-hcl.html

$$$$
Azacyclonol.cdx
csChFnd80/07282113562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.3000    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 15  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (261)
1059

>  <Formula> (261)
C18H21NO

>  <MolWeight> (261)
267.36544

>  <Cat> (261)
S3196

>  <Name> (261)
Azacyclonol

>  <Synonyms> (261)
N/A 

>  <Target> (261)
5-HT Receptor

>  <Form> (261)
Free Base

>  <CAS> (261)
115-46-8

>  <URL> (261)
http://www.selleckchem.com/products/azacyclonol.html

$$$$
Reboxetine mesylate.cdx
csChFnd80/07282113562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2040    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    5.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    5.7703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0453    7.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.0727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    9.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    6.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 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 10  1  0  0  0  0
 10 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (262)
1060

>  <Formula> (262)
C20H27NO6S

>  <MolWeight> (262)
409.49648

>  <Cat> (262)
S3199

>  <Name> (262)
Reboxetine mesylate

>  <Synonyms> (262)
N/A 

>  <Target> (262)
Others

>  <Form> (262)
Mesylate

>  <CAS> (262)
98769-84-7

>  <URL> (262)
http://www.selleckchem.com/products/reboxetine-mesylate.html

$$$$
Triflusal.cdx
csChFnd80/07282113562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4124    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    2.4249    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (263)
1061

>  <Formula> (263)
C10H7F3O4

>  <MolWeight> (263)
248.1553896

>  <Cat> (263)
S3200

>  <Name> (263)
Triflusal

>  <Synonyms> (263)
N/A 

>  <Target> (263)
COX

>  <Form> (263)
Free Base

>  <CAS> (263)
322-79-2

>  <URL> (263)
http://www.selleckchem.com/products/triflusal.html

$$$$
Xylazine HCl.cdx
csChFnd80/07282113562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
>  <Mol_ID> (264)
1064

>  <Formula> (264)
C12H17ClN2S

>  <MolWeight> (264)
256.79478

>  <Cat> (264)
S2516

>  <Name> (264)
Xylazine HCl

>  <Synonyms> (264)
N/A 

>  <Target> (264)
Adrenergic Receptor

>  <Form> (264)
Hydrochloride

>  <CAS> (264)
23076-35-9

>  <URL> (264)
http://www.selleckchem.com/products/Xylazine(Rompun).html

$$$$
Catharanthine.cdx
csChFnd80/07282113562D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    4.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8990    5.4460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6490    6.8235    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.4161    7.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    6.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    2.7963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7251    3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2726    5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    7.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865    6.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396    7.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    1.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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  2  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  6  0  0  0
 16 19  1  6  0  0  0
 11 21  1  1  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 10 20  1  1  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (265)
1065

>  <Formula> (265)
C21H24N2O2

>  <MolWeight> (265)
336.42746

>  <Cat> (265)
S3202

>  <Name> (265)
Catharanthine

>  <Synonyms> (265)
N/A 

>  <Target> (265)
AChR

>  <Form> (265)
Free Base

>  <CAS> (265)
2468-21-5

>  <URL> (265)
http://www.selleckchem.com/products/catharanthine.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/07282113562D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3073    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    1.0374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 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  8  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
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (266)
1066

>  <Formula> (266)
C32H40ClNO4

>  <MolWeight> (266)
538.1173

>  <Cat> (266)
S3208

>  <Name> (266)
Fexofenadine HCl

>  <Synonyms> (266)
N/A 

>  <Target> (266)
Histamine Receptor

>  <Form> (266)
hydrochloride

>  <CAS> (266)
153439-40-8

>  <URL> (266)
http://www.selleckchem.com/products/fexofenadine-hcl.html

$$$$
Azilsartan.cdx
csChFnd80/07282113562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.8262    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    1.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (267)
1074

>  <Formula> (267)
C25H20N4O5

>  <MolWeight> (267)
456.4501

>  <Cat> (267)
S3046

>  <Name> (267)
Azilsartan (TAK-536)

>  <Synonyms> (267)
N/A 

>  <Target> (267)
RAAS

>  <Form> (267)
Free Base

>  <CAS> (267)
147403-03-0

>  <URL> (267)
http://www.selleckchem.com/products/azilsartan-tak-536.html

$$$$
BML-190.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (268)
1076

>  <Formula> (268)
C23H23ClN2O4

>  <MolWeight> (268)
426.89272

>  <Cat> (268)
S2854

>  <Name> (268)
BML-190

>  <Synonyms> (268)
Indomethacin Morpholinylamide 

>  <Target> (268)
Cannabinoid Receptor

>  <Form> (268)
Free Base

>  <CAS> (268)
2854-32-2

>  <URL> (268)
http://www.selleckchem.com/products/bml-190.html

$$$$
Equol.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (269)
1079

>  <Formula> (269)
C15H14O3

>  <MolWeight> (269)
242.26986

>  <Cat> (269)
S2450

>  <Name> (269)
Equol

>  <Synonyms> (269)
N/A 

>  <Target> (269)
Estrogen/progestogen Receptor

>  <Form> (269)
Free Base

>  <CAS> (269)
531-95-3

>  <URL> (269)
http://www.selleckchem.com/products/equol.html

$$$$
SB-269970 HCl.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (270)
1080

>  <Formula> (270)
C18H29ClN2O3S

>  <MolWeight> (270)
388.95246

>  <Cat> (270)
S2849

>  <Name> (270)
SB-269970 HCl

>  <Synonyms> (270)
N/A 

>  <Target> (270)
5-HT Receptor

>  <Form> (270)
Hydrochloride

>  <CAS> (270)
261901-57-9

>  <URL> (270)
http://www.selleckchem.com/products/sb-269970-hcl.html

$$$$
AM251.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (271)
1081

>  <Formula> (271)
C22H21Cl2IN4O

>  <MolWeight> (271)
555.23881

>  <Cat> (271)
S2819

>  <Name> (271)
AM251

>  <Synonyms> (271)
N/A 

>  <Target> (271)
Cannabinoid Receptor

>  <Form> (271)
Free Base

>  <CAS> (271)
183232-66-8

>  <URL> (271)
http://www.selleckchem.com/products/am251.html

$$$$
Otilonium Bromide.cdx
csChFnd80/07282113562D

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   18.1865    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (272)
1083

>  <Formula> (272)
C29H43BrN2O4

>  <MolWeight> (272)
563.56672

>  <Cat> (272)
S3047

>  <Name> (272)
Otilonium Bromide

>  <Synonyms> (272)
N/A

>  <Target> (272)
AChR

>  <Form> (272)
quaternary-N bromide salt

>  <CAS> (272)
26095-59-0

>  <URL> (272)
http://www.selleckchem.com/products/otilonium-bromide.html

$$$$
Bosentan hydrate.cdx
csChFnd80/07282113562D

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   10.9119    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (273)
1089

>  <Formula> (273)
C27H31N5O7S

>  <MolWeight> (273)
569.62934

>  <Cat> (273)
S3051

>  <Name> (273)
Bosentan Hydrate

>  <Synonyms> (273)
N/A

>  <Target> (273)
ETA Receptor

>  <Form> (273)
Hydrate

>  <CAS> (273)
157212-55-0

>  <URL> (273)
http://www.selleckchem.com/products/bosentan-hydrate.html

$$$$
VUF 10166.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (274)
1091

>  <Formula> (274)
C13H15ClN4

>  <MolWeight> (274)
262.738

>  <Cat> (274)
S2865

>  <Name> (274)
VUF 10166

>  <Synonyms> (274)
N/A

>  <Target> (274)
5-HT Receptor

>  <Form> (274)
Free Base

>  <CAS> (274)
155584-74-0

>  <URL> (274)
http://www.selleckchem.com/products/vuf-10166.html

$$$$
Alverine citrate.cdx
csChFnd80/07282113562D

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   10.9119    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 10 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 28  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <Mol_ID> (275)
1092

>  <Formula> (275)
C26H35NO7

>  <MolWeight> (275)
473.5586

>  <Cat> (275)
S3054

>  <Name> (275)
Alverine Citrate

>  <Synonyms> (275)
N/A

>  <Target> (275)
OX Receptor

>  <Form> (275)
Citrate

>  <CAS> (275)
5560-59-8

>  <URL> (275)
http://www.selleckchem.com/products/alverine-citrate.html

$$$$
Forskolin.cdx
csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (276)
1094

>  <Formula> (276)
C22H34O7

>  <MolWeight> (276)
410.50116

>  <Cat> (276)
S2449

>  <Name> (276)
Forskolin

>  <Synonyms> (276)
Coleonol

>  <Target> (276)
cAMP

>  <Form> (276)
Free Base

>  <CAS> (276)
66575-29-9

>  <URL> (276)
http://www.selleckchem.com/products/forskolin.html

$$$$
Epinephrine HCl.cdx
csChFnd80/07282113562D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (277)
1098

>  <Formula> (277)
C9H14ClNO3

>  <MolWeight> (277)
219.66536

>  <Cat> (277)
S3061

>  <Name> (277)
Epinephrine HCl (Adrenaline)

>  <Synonyms> (277)
N/A

>  <Target> (277)
Adrenergic Receptor

>  <Form> (277)
HCl 

>  <CAS> (277)
55-31-2

>  <URL> (277)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

$$$$
Inosine.cdx
csChFnd80/07282113562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  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 10  1  0  0  0  0
  5 14  1  1  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  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (278)
1099

>  <Formula> (278)
C10H12N4O5

>  <MolWeight> (278)
268.22608

>  <Cat> (278)
S2442

>  <Name> (278)
Inosine

>  <Synonyms> (278)
N/A

>  <Target> (278)
Others

>  <Form> (278)
Free Base

>  <CAS> (278)
58-63-9

>  <URL> (278)
http://www.selleckchem.com/products/inosine.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/07282113562D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0055    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (279)
1100

>  <Formula> (279)
C28H37ClO7

>  <MolWeight> (279)
521.04218

>  <Cat> (279)
S3078

>  <Name> (279)
Beclomethasone dipropionate 

>  <Synonyms> (279)
Beclometasone dipropionate

>  <Target> (279)
Glucocorticoid Receptor

>  <Form> (279)
Free Base

>  <CAS> (279)
1327543

>  <URL> (279)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Naloxone HCL.cdx
csChFnd80/07282113562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    7.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  1  0  0  0
  2 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (280)
1101

>  <Formula> (280)
C19H22ClNO4

>  <MolWeight> (280)
363.83528

>  <Cat> (280)
S3066

>  <Name> (280)
Naloxone HCl

>  <Synonyms> (280)
N/A

>  <Target> (280)
Opioid Receptor

>  <Form> (280)
HCl

>  <CAS> (280)
357-08-4

>  <URL> (280)
http://www.selleckchem.com/products/naloxone-hcl.html

$$$$
Pircetam.cdx
csChFnd80/07282113562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (281)
1102

>  <Formula> (281)
C6H10N2O2

>  <MolWeight> (281)
142.1558

>  <Cat> (281)
S3070

>  <Name> (281)
Piracetam

>  <Synonyms> (281)
N/A

>  <Target> (281)
GluR

>  <Form> (281)
Free Base

>  <CAS> (281)
7491-74-9

>  <URL> (281)
http://www.selleckchem.com/products/piracetam.html

$$$$
Dexmedetomidine.cdx
csChFnd80/07282113562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (282)
1104

>  <Formula> (282)
C13H16N2

>  <MolWeight> (282)
200.27954

>  <Cat> (282)
S3075

>  <Name> (282)
Dexmedetomidine

>  <Synonyms> (282)
N/A

>  <Target> (282)
Adrenergic Receptor

>  <Form> (282)
Free Base

>  <CAS> (282)
113775-47-6

>  <URL> (282)
http://www.selleckchem.com/products/dexmedetomidine.html

$$$$
Acesulfame potassium.cdx
csChFnd80/07282113562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (283)
1106

>  <Formula> (283)
C4H5KNO4S

>  <MolWeight> (283)
202.2501

>  <Cat> (283)
S2884

>  <Name> (283)
Acesulfame Potassium 

>  <Synonyms> (283)
N/A

>  <Target> (283)
Others

>  <Form> (283)
Potassium Salt

>  <CAS> (283)
55589-62-3

>  <URL> (283)
http://www.selleckchem.com/products/acesulfame-potassium.html

$$$$
MRS 2578.cdx
csChFnd80/07282113562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0513    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    4.8969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9599    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742    5.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9599    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 12  1  2  0  0  0  0
 17  1  1  0  0  0  0
  2 18  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3  8  2  0  0  0  0
  9  3  2  0  0  0  0
  4  7  2  0  0  0  0
 10  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
 15 13  2  0  0  0  0
 23 13  1  0  0  0  0
 16 14  2  0  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 28 17  1  0  0  0  0
 18 27  1  0  0  0  0
 26 19  2  0  0  0  0
 25 20  2  0  0  0  0
 21 23  2  0  0  0  0
 26 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 27 29  1  0  0  0  0
 30 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (284)
1113

>  <Formula> (284)
C20H20N6S4

>  <MolWeight> (284)
472.673

>  <Cat> (284)
S2855

>  <Name> (284)
MRS 2578

>  <Synonyms> (284)
N/A

>  <Target> (284)
P2 Receptor

>  <Form> (284)
Free Base

>  <CAS> (284)
711019-86-2

>  <URL> (284)
http://www.selleckchem.com/products/mrs-2578.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/07282113562D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4780    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639   10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132    5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    7.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    5.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    6.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    7.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    5.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646    4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    5.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    6.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295    5.2586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    2.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 22 24  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 14 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (285)
1115

>  <Formula> (285)
C30H30ClN3O4

>  <MolWeight> (285)
532.0299

>  <Cat> (285)
S3052

>  <Name> (285)
Rupatadine Fumarate

>  <Synonyms> (285)
N/A

>  <Target> (285)
Histamine Receptor

>  <Form> (285)
Fumarate

>  <CAS> (285)
182349-12-8

>  <URL> (285)
http://www.selleckchem.com/products/rupatadine-fumarate.html

$$$$
VU 0364770.cdx
csChFnd80/07282113562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (286)
1117

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C12H9ClN2O

>  <MolWeight> (286)
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>  <Synonyms> (286)
N/A

>  <Target> (286)
GluR

>  <Form> (286)
Free Base

>  <CAS> (286)
61350-00-3

>  <URL> (286)
http://www.selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (287)
1119

>  <Formula> (287)
C16H32Br2N2

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412.24668

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S2860

>  <Name> (287)
IEM 1754 dihydrobroMide

>  <Synonyms> (287)
N/A

>  <Target> (287)
5-HT Receptor

>  <Form> (287)
DihydrobroMide

>  <CAS> (287)
162831-31-4

>  <URL> (287)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (288)
1122

>  <Formula> (288)
C28H32N2O7

>  <MolWeight> (288)
508.56288

>  <Cat> (288)
S3083

>  <Name> (288)
Indacaterol Maleate

>  <Synonyms> (288)
N/A

>  <Target> (288)
Adrenergic Receptor

>  <Form> (288)
Maleate

>  <CAS> (288)
753498-25-8

>  <URL> (288)
http://www.selleckchem.com/products/indacaterol-maleate.html

$$$$
Pirfenidone.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (289)
1126

>  <Formula> (289)
C12H11NO

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185.22184

>  <Cat> (289)
S2907

>  <Name> (289)
Pirfenidone

>  <Synonyms> (289)
N/A

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TGF-beta/Smad

>  <Form> (289)
Free Base

>  <CAS> (289)
53179-13-8

>  <URL> (289)
http://www.selleckchem.com/products/pirfenidone.html

$$$$
VU 0361737.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (290)
1128

>  <Formula> (290)
C13H11ClN2O2

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>  <Synonyms> (290)
N/A

>  <Target> (290)
GluR

>  <Form> (290)
Free Base

>  <CAS> (290)
1161205-04-4

>  <URL> (290)
http://www.selleckchem.com/products/vu-0361737.html

$$$$
SB 271046.cdx
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5-HT Receptor

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209481-20-9

>  <URL> (291)
http://www.selleckchem.com/products/sb-271046.html

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>  <Target> (292)
5-HT Receptor

>  <Form> (292)
Free Base

>  <CAS> (292)
607742-69-8

>  <URL> (292)
http://www.selleckchem.com/products/sb-742457.html

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CCG 50014

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Free Base

>  <CAS> (293)
883050-24-6

>  <URL> (293)
http://www.selleckchem.com/products/ccg-50014.html

$$$$
JNJ7777120.cdx
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>  <Mol_ID> (294)
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JNJ-7777120

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>  <Target> (294)
Histamine Receptor

>  <Form> (294)
Free Base

>  <CAS> (294)
459168-41-3

>  <URL> (294)
http://www.selleckchem.com/products/jnj-7777120.html

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/07282113562D

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>  <Target> (295)
5-HT Receptor

>  <Form> (295)
Free Base

>  <CAS> (295)
129722-12-9

>  <URL> (295)
http://www.selleckchem.com/products/aripiprazole-abilify.html

$$$$
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 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (296)
1142

>  <Formula> (296)
C18H20ClNOS

>  <MolWeight> (296)
333.8755

>  <Cat> (296)
S2084

>  <Name> (296)
Duloxetine HCl (Cymbalta)

>  <Synonyms> (296)
N/A

>  <Target> (296)
5-HT Receptor

>  <Form> (296)
HCl

>  <CAS> (296)
136434-34-9

>  <URL> (296)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

$$$$
Almotriptan malate.cdx
csChFnd80/07282113562D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0279    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    5.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (297)
1143

>  <Formula> (297)
C21H31N3O7S

>  <MolWeight> (297)
469.55174

>  <Cat> (297)
S2096

>  <Name> (297)
Almotriptan malate (Axert)

>  <Synonyms> (297)
N/A

>  <Target> (297)
5-HT Receptor

>  <Form> (297)
Malate

>  <CAS> (297)
181183-52-8

>  <URL> (297)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/07282113562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 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  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (298)
1144

>  <Formula> (298)
C19H21ClFNO3

>  <MolWeight> (298)
365.8263432

>  <Cat> (298)
S3005

>  <Name> (298)
Paroxetine HCl

>  <Synonyms> (298)
N/A

>  <Target> (298)
5-HT Receptor

>  <Form> (298)
Hydrochloride

>  <CAS> (298)
78246-49-8

>  <URL> (298)
http://www.selleckchem.com/products/paroxetine-hcl.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/07282113562D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (299)
1145

>  <Formula> (299)
C19H30ClN5O6

>  <MolWeight> (299)
459.9244

>  <Cat> (299)
S2059

>  <Name> (299)
Terazosin HCl Dihydrate

>  <Synonyms> (299)
N/A

>  <Target> (299)
Adrenergic Receptor

>  <Form> (299)
HCl & Dihydrate

>  <CAS> (299)
70024-40-7

>  <URL> (299)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/07282113562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6965    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 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 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (300)
1146

>  <Formula> (300)
C27H37ClN2O5

>  <MolWeight> (300)
505.04608

>  <Cat> (300)
S2086

>  <Name> (300)
Ivabradine HCl (Procoralan)

>  <Synonyms> (300)
N/A

>  <Target> (300)
Adrenergic Receptor

>  <Form> (300)
HCl

>  <CAS> (300)
148849-67-6

>  <URL> (300)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Betaxolol.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (301)
1147

>  <Formula> (301)
C18H29NO3

>  <MolWeight> (301)
307.42776

>  <Cat> (301)
S2091

>  <Name> (301)
Betaxolol (Betoptic)

>  <Synonyms> (301)
N/A

>  <Target> (301)
Adrenergic Receptor

>  <Form> (301)
Free Base

>  <CAS> (301)
659-18-7

>  <URL> (301)
http://www.selleckchem.com/products/betaxolol-betoptic.html

$$$$
Detomidine hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (302)
1148

>  <Formula> (302)
C12H15ClN2

>  <MolWeight> (302)
222.7139

>  <Cat> (302)
S2092

>  <Name> (302)
Detomidine HCl

>  <Synonyms> (302)
N/A

>  <Target> (302)
Adrenergic Receptor

>  <Form> (302)
HCl

>  <CAS> (302)
90038-01-0

>  <URL> (302)
http://www.selleckchem.com/products/detomidine-hcl.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (303)
1149

>  <Formula> (303)
C65H82N2O18S2

>  <MolWeight> (303)
1243.47918

>  <Cat> (303)
S2113

>  <Name> (303)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (303)
N/A

>  <Target> (303)
Adrenergic Receptor

>  <Form> (303)
Besylate

>  <CAS> (303)
96946-42-8

>  <URL> (303)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Levosulpiride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (304)
1150

>  <Formula> (304)
C15H23N3O4S

>  <MolWeight> (304)
341.42582

>  <Cat> (304)
S2104

>  <Name> (304)
Levosulpiride (Levogastrol)

>  <Synonyms> (304)
N/A

>  <Target> (304)
Dopamine Receptor   

>  <Form> (304)
Free Base

>  <CAS> (304)
23672-07-3

>  <URL> (304)
http://www.selleckchem.com/products/levosulpiride-levogastrol.html

$$$$
Trimebutine.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (305)
1151

>  <Formula> (305)
C22H29NO5

>  <MolWeight> (305)
387.46936

>  <Cat> (305)
S2085

>  <Name> (305)
Trimebutine

>  <Synonyms> (305)
N/A

>  <Target> (305)
Opioid Receptor

>  <Form> (305)
Free Base

>  <CAS> (305)
39133-31-8

>  <URL> (305)
http://www.selleckchem.com/products/trimebutine.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (306)
1152

>  <Formula> (306)
C20H24ClNO4

>  <MolWeight> (306)
377.86186

>  <Cat> (306)
S2103

>  <Name> (306)
Naltrexone HCl

>  <Synonyms> (306)
N/A

>  <Target> (306)
Opioid Receptor

>  <Form> (306)
HCl

>  <CAS> (306)
16676-29-2

>  <URL> (306)
http://www.selleckchem.com/products/naltrexone-hcl.html

$$$$
Go 6983.cdx
csChFnd80/07282113562D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (307)
1155

>  <Formula> (307)
C26H26N4O3

>  <MolWeight> (307)
442.50964

>  <Cat> (307)
S2911

>  <Name> (307)
Go 6983

>  <Synonyms> (307)
N/A

>  <Target> (307)
PKC

>  <Form> (307)
Free Base

>  <CAS> (307)
133053-19-7

>  <URL> (307)
http://www.selleckchem.com/products/go-6983.html

$$$$
ML 161.cdx
csChFnd80/07282113562D

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423735-93-7

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http://www.selleckchem.com/products/ml-161.html

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C18H18N4

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WZ 811

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CXCR

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Free Base

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55778-02-4

>  <URL> (309)
http://www.selleckchem.com/products/wz-811.html

$$$$
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>  <Mol_ID> (310)
1163

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C24H25ClN2O5S

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S2906

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Ki16198

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N/A 

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LPA Receptor

>  <Form> (310)
Free Base

>  <CAS> (310)
355025-13-7

>  <URL> (310)
http://www.selleckchem.com/products/ki16198.html

$$$$
Melatonin.cdx
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Melatonin

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Melatonex

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MT Receptor

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Free Base

>  <CAS> (311)
73-31-4

>  <URL> (311)
http://www.selleckchem.com/products/Melatonin.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/07282113562D

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C19H25F3N2O6

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Fluvoxamine maleate

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Luvox

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5-HT Receptor

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Maleate

>  <CAS> (312)
61718-82-9

>  <URL> (312)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
H-89.cdx
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M  END
>  <Mol_ID> (313)
1172

>  <Formula> (313)
C20H22BrCl2N3O2S

>  <MolWeight> (313)
519.28258

>  <Cat> (313)
S1582

>  <Name> (313)
H 89 2HCl

>  <Synonyms> (313)
N/A

>  <Target> (313)
S6 Kinase

>  <Form> (313)
Dihydrochloride

>  <CAS> (313)
130964-39-5

>  <URL> (313)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Pranlukast.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (314)
1175

>  <Formula> (314)
C27H23N5O4

>  <MolWeight> (314)
481.50262

>  <Cat> (314)
S1829

>  <Name> (314)
Pranlukast

>  <Synonyms> (314)
N/A

>  <Target> (314)
Others

>  <Form> (314)
Free Base

>  <CAS> (314)
103177-37-3

>  <URL> (314)
http://www.selleckchem.com/products/pranlukast.html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/07282113562D

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    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  6  1  2  0  0  0  0
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  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (315)
1177

>  <Formula> (315)
C9H9Cl2N5S

>  <MolWeight> (315)
290.17226

>  <Cat> (315)
S1437

>  <Name> (315)
Tizanidine HCl

>  <Synonyms> (315)
Zanaflex, Sirdalud

>  <Target> (315)
Adrenergic Receptor

>  <Form> (315)
Hydrochloride

>  <CAS> (315)
64461-82-1

>  <URL> (315)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/07282113562D

 25 25  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  1  0  0  0
M  END
>  <Mol_ID> (316)
1180

>  <Formula> (316)
C20H34O5

>  <MolWeight> (316)
354.48096

>  <Cat> (316)
S1508

>  <Name> (316)
Alprostadil(Caverject)

>  <Synonyms> (316)
Prostaglandin E1, Edex, Muse, Liprostin

>  <Target> (316)
Immunology & Inflammation related

>  <Form> (316)
Free Base

>  <CAS> (316)
745-65-3

>  <URL> (316)
http://www.selleckchem.com/products/Alprostadil(Caverject).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/07282113562D

 26 26  0  0  0  0  0  0  0  0999 V2000
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 13  3  1  0  0  0  0
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M  END
>  <Mol_ID> (317)
1182

>  <Formula> (317)
C19H29ClN2O4

>  <MolWeight> (317)
384.89756

>  <Cat> (317)
S1880

>  <Name> (317)
Roxatidine acetate HCl

>  <Synonyms> (317)
N/A

>  <Target> (317)
Histamine Receptor

>  <Form> (317)
Hydrochloride

>  <CAS> (317)
93793-83-0

>  <URL> (317)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (318)
1185

>  <Formula> (318)
C17H20N2O2

>  <MolWeight> (318)
284.3529

>  <Cat> (318)
S1913

>  <Name> (318)
Tropicamide

>  <Synonyms> (318)
N/A

>  <Target> (318)
AChR

>  <Form> (318)
Free Base

>  <CAS> (318)
1508-75-4

>  <URL> (318)
http://www.selleckchem.com/products/tropicamide.html

$$$$
Pranoprofen.cdx
csChFnd80/07282113562D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (319)
1187

>  <Formula> (319)
C15H13NO3

>  <MolWeight> (319)
255.26862

>  <Cat> (319)
S1960

>  <Name> (319)
Pranoprofen

>  <Synonyms> (319)
N/A

>  <Target> (319)
COX

>  <Form> (319)
Free Base

>  <CAS> (319)
52549-17-4

>  <URL> (319)
http://www.selleckchem.com/products/pranoprofen.html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/07282113562D

 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
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  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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 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
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 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (320)
1191

>  <Formula> (320)
C26H28Cl2F2N2

>  <MolWeight> (320)
477.4167264

>  <Cat> (320)
S2030

>  <Name> (320)
Flunarizine 2HCl

>  <Synonyms> (320)
N/A

>  <Target> (320)
Calcium Channel

>  <Form> (320)
2HCl

>  <CAS> (320)
30484-77-6

>  <URL> (320)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Rebamipide.cdx
csChFnd80/07282113562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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 25  1  1  0  0  0  0
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M  END
>  <Mol_ID> (321)
1193

>  <Formula> (321)
C19H15ClN2O4

>  <MolWeight> (321)
370.7864

>  <Cat> (321)
S2032

>  <Name> (321)
Rebamipide

>  <Synonyms> (321)
N/A

>  <Target> (321)
Others

>  <Form> (321)
Free Base

>  <CAS> (321)
90098-04-7

>  <URL> (321)
http://www.selleckchem.com/products/rebamipide.html

$$$$
Lafutidine.cdx
csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (322)
1198

>  <Formula> (322)
C22H29N3O4S

>  <MolWeight> (322)
431.54836

>  <Cat> (322)
S2065

>  <Name> (322)
Lafutidine

>  <Synonyms> (322)
N/A

>  <Target> (322)
Histamine Receptor

>  <Form> (322)
Free Base

>  <CAS> (322)
118288-08-7

>  <URL> (322)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Moxonidine.cdx
csChFnd80/07282113562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    2.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    4.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (323)
1199

>  <Formula> (323)
C9H12ClN5O

>  <MolWeight> (323)
241.67748

>  <Cat> (323)
S2066

>  <Name> (323)
Moxonidine

>  <Synonyms> (323)
N/A

>  <Target> (323)
Others

>  <Form> (323)
Free Base

>  <CAS> (323)
75438-57-2

>  <URL> (323)
http://www.selleckchem.com/products/moxonidine.html

$$$$
Famotidine.cdx
csChFnd80/07282113562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.4379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.7379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247    1.0486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1424    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5347    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (324)
1204

>  <Formula> (324)
C8H15N7O2S3

>  <MolWeight> (324)
337.4454

>  <Cat> (324)
S2078

>  <Name> (324)
Famotidine (Pepcid)

>  <Synonyms> (324)
N/A

>  <Target> (324)
Histamine Receptor

>  <Form> (324)
Free Base

>  <CAS> (324)
76824-35-6

>  <URL> (324)
http://www.selleckchem.com/products/famotidine-pepcid.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/07282113562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (325)
1207

>  <Formula> (325)
C20H26ClNO2

>  <MolWeight> (325)
347.87894

>  <Cat> (325)
S2082

>  <Name> (325)
Adiphenine HCl

>  <Synonyms> (325)
N/A

>  <Target> (325)
AChR

>  <Form> (325)
HCl

>  <CAS> (325)
50-42-0

>  <URL> (325)
http://www.selleckchem.com/products/adiphenine-hcl.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/07282113562D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  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
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (326)
1208

>  <Formula> (326)
C18H28N2O8

>  <MolWeight> (326)
400.42352

>  <Cat> (326)
S2087

>  <Name> (326)
Rivastigmine tartrate (Exelon)

>  <Synonyms> (326)
N/A

>  <Target> (326)
AChR

>  <Form> (326)
Tartrate

>  <CAS> (326)
129101-54-8

>  <URL> (326)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/07282113562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (327)
1209

>  <Formula> (327)
C13H17ClN2

>  <MolWeight> (327)
236.74048

>  <Cat> (327)
S2090

>  <Name> (327)
Dexmedetomidine HCl (Precedex)

>  <Synonyms> (327)
N/A

>  <Target> (327)
Androgen Receptor

>  <Form> (327)
HCl

>  <CAS> (327)
145108-58-3

>  <URL> (327)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Ambrisentan.cdx
csChFnd80/07282113562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6431    5.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 19  9  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26  3  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (328)
1210

>  <Formula> (328)
C22H22N2O4

>  <MolWeight> (328)
378.42108

>  <Cat> (328)
S2097

>  <Name> (328)
Ambrisentan

>  <Synonyms> (328)
N/A

>  <Target> (328)
Endothelin Receptor

>  <Form> (328)
Free Base

>  <CAS> (328)
177036-94-1

>  <URL> (328)
http://www.selleckchem.com/products/ambrisentan.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/07282113562D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8490    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  8  9  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (329)
1212

>  <Formula> (329)
C23H29ClN2O5S2

>  <MolWeight> (329)
513.06976

>  <Cat> (329)
S2099

>  <Name> (329)
Temocapril HCl

>  <Synonyms> (329)
N/A

>  <Target> (329)
RAAS

>  <Form> (329)
Hydrochloride

>  <CAS> (329)
110221-44-8

>  <URL> (329)
http://www.selleckchem.com/products/temocapril-hcl.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/07282113562D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8513    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2677    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (330)
1216

>  <Formula> (330)
C31H45ClN2O5S

>  <MolWeight> (330)
593.2174

>  <Cat> (330)
S2114

>  <Name> (330)
Dronedarone HCl (Multaq)

>  <Synonyms> (330)
N/A

>  <Target> (330)
Potassium Channel,Sodium

>  <Form> (330)
HCl

>  <CAS> (330)
141625-93-6

>  <URL> (330)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/07282113562D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    3.6373    6.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.7917    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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M  END
>  <Mol_ID> (331)
1217

>  <Formula> (331)
C32H27ClN4O2

>  <MolWeight> (331)
535.03538

>  <Cat> (331)
S2116

>  <Name> (331)
Conivaptan HCl (Vaprisol)

>  <Synonyms> (331)
N/A

>  <Target> (331)
Vasopressin Receptor

>  <Form> (331)
HCl

>  <CAS> (331)
168626-94-6

>  <URL> (331)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/07282113562D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4248    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
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 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (332)
1222

>  <Formula> (332)
C24H30F2O6

>  <MolWeight> (332)
452.4882064

>  <Cat> (332)
S2470

>  <Name> (332)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (332)
Flucort-N

>  <Target> (332)
Glucocorticoid Receptor

>  <Form> (332)
Free Base

>  <CAS> (332)
67-73-2

>  <URL> (332)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/07282113562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    6.9660    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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M  END
>  <Mol_ID> (333)
1223

>  <Formula> (333)
C18H23Cl2NO

>  <MolWeight> (333)
340.28732

>  <Cat> (333)
S2499

>  <Name> (333)
Phenoxybenzamine HCl

>  <Synonyms> (333)
N/A

>  <Target> (333)
Androgen Receptor

>  <Form> (333)
HCl

>  <CAS> (333)
63-92-3

>  <URL> (333)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/07282113562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
M  END
>  <Mol_ID> (334)
1228

>  <Formula> (334)
C16H25ClN2

>  <MolWeight> (334)
280.8361

>  <Cat> (334)
S2576

>  <Name> (334)
Xylometazoline HCl

>  <Synonyms> (334)
N/A

>  <Target> (334)
Adrenergic Receptor

>  <Form> (334)
HCl

>  <CAS> (334)
1218-35-5

>  <URL> (334)
http://www.selleckchem.com/products/xylometazoline-hcl.html

$$$$
Carbazochrome sodium sulfonate.cdx
csChFnd80/07282113562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    8.6061    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2290    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9290    1.5876    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 19  1  0  0  0  0
  6 17  2  0  0  0  0
M  END
>  <Mol_ID> (335)
1230

>  <Formula> (335)
C10H11N4NaO5S

>  <MolWeight> (335)
322.27291

>  <Cat> (335)
S3000

>  <Name> (335)
Carbazochrome sodium sulfonate

>  <Synonyms> (335)
N/A

>  <Target> (335)
Others

>  <Form> (335)
Sodium

>  <CAS> (335)
51460-26-5

>  <URL> (335)
http://www.selleckchem.com/products/carbazochrome-sodium-sulfonate.html

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/07282113562D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.6095   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780   10.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    8.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   12.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6605    7.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    6.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6675    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  1  0  0  0
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 29 24  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  6  0  0  0
M  END
>  <Mol_ID> (336)
1247

>  <Formula> (336)
C23H30ClN7O6

>  <MolWeight> (336)
535.9806

>  <Cat> (336)
S2153

>  <Name> (336)
CGS 21680 HCl

>  <Synonyms> (336)
N/A

>  <Target> (336)
5-alpha Reductase

>  <Form> (336)
Hydrochloride

>  <CAS> (336)
124431-80-7

>  <URL> (336)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$
Epiandrosterone.cdx
csChFnd80/07282113562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
  4 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  2  0  0  0  0
M  END
>  <Mol_ID> (337)
1248

>  <Formula> (337)
C19H30O2

>  <MolWeight> (337)
290.4403

>  <Cat> (337)
S2832

>  <Name> (337)
Epiandrosterone (3¦Â-androsterone)

>  <Synonyms> (337)
N/A

>  <Target> (337)
Estrogen/progestogen Receptor

>  <Form> (337)
Free Base

>  <CAS> (337)
481-29-8

>  <URL> (337)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

$$$$

csChFnd80/07282113562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1497    8.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    7.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    5.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885    8.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    8.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307    9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684   10.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   11.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    7.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    6.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4356    5.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5089    6.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0156    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    1.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737    3.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869    3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2318    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 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
M  END
>  <Mol_ID> (338)
1250

>  <Formula> (338)
C22H23ClKN6O

>  <MolWeight> (338)
462.00892

>  <Cat> (338)
S1359

>  <Name> (338)
Losartan potassium

>  <Synonyms> (338)
Cozaar

>  <Target> (338)
RAAS

>  <Form> (338)
Potassium salt

>  <CAS> (338)
124750-99-8

>  <URL> (338)
http://www.selleckchem.com/products/losartan-potassium.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/07282113562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    4.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (339)
1253

>  <Formula> (339)
C13H13ClN2O2

>  <MolWeight> (339)
264.70752

>  <Cat> (339)
S2067

>  <Name> (339)
Ozagrel HCl 

>  <Synonyms> (339)
N/A

>  <Target> (339)
P450 (e.g. CYP17)

>  <Form> (339)
HCl 

>  <CAS> (339)
78712-43-3

>  <URL> (339)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
Arecoline hydrobromide.cdx
csChFnd80/07282113562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (340)
1254

>  <Formula> (340)
C8H14BrNO2

>  <MolWeight> (340)
236.10626

>  <Cat> (340)
S2614

>  <Name> (340)
Arecoline HBr

>  <Synonyms> (340)
N/A

>  <Target> (340)
AChR

>  <Form> (340)
HBr

>  <CAS> (340)
300-08-3 

>  <URL> (340)
http://www.selleckchem.com/products/arecoline.html

$$$$
Pergolide mesylate salt.cdx
csChFnd80/07282113562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4248    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    6.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2306    6.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    1.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    5.5839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6674    7.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    5.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    6.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    8.3936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0922    7.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    9.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   10.4889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    5.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   11.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    7.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    1.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  6  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  1  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  1  0  0  0
 15 16  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (341)
1258

>  <Formula> (341)
C20H30N2O3S2

>  <MolWeight> (341)
410.5938

>  <Cat> (341)
S4000

>  <Name> (341)
Pergolide mesylate

>  <Synonyms> (341)
N/A

>  <Target> (341)
Dopamine Receptor

>  <Form> (341)
Mesylate

>  <CAS> (341)
66104-23-2

>  <URL> (341)
http://www.selleckchem.com/products/Pergolide-mesylate.html

$$$$
PF-05208749.cdx
csChFnd80/07282113562D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.9625    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    7.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3606    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    9.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    9.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    8.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706   10.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    6.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6346    4.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4549    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4432    9.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    9.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    7.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2658    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0676    3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1510    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    8.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373    2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5550    8.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    9.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4578    1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    1.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566    3.2996    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  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
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 21 25  2  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
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5  9  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 22 25  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (342)
1263

>  <Formula> (342)
C30H35ClN2O3

>  <MolWeight> (342)
507.0635

>  <Cat> (342)
S2128

>  <Name> (342)
Bazedoxifene HCl

>  <Synonyms> (342)
PF-05208749 HCl

>  <Target> (342)
Estrogen/progestin receptor

>  <Form> (342)
Hydrochloride

>  <CAS> (342)
198480-56-7

>  <URL> (342)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/07282113562D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.9119    8.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (343)
1266

>  <Formula> (343)
C18H29ClN2O4

>  <MolWeight> (343)
372.88686

>  <Cat> (343)
S4010

>  <Name> (343)
Acebutolol HCl

>  <Synonyms> (343)
N/A

>  <Target> (343)
Adrenergic Receptor

>  <Form> (343)
Hydrochloride

>  <CAS> (343)
34381-68-5

>  <URL> (343)
http://www.selleckchem.com/products/acebutolol-hcl.html

$$$$
Mirabegron.cdx
csChFnd80/07282113562D

 28 30  0  0  0  0  0  0  0  0999 V2000
   18.4898    2.3834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.7000    0.0000 C   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
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5822    1.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  4  7  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  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
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 20 27  1  1  0  0  0
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 17 18  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <Mol_ID> (344)
1269

>  <Formula> (344)
C21H24N4O2S

>  <MolWeight> (344)
396.50586

>  <Cat> (344)
S4009

>  <Name> (344)
Mirabegron (YM178)

>  <Synonyms> (344)
N/A

>  <Target> (344)
Adrenergic Receptor

>  <Form> (344)
Free Base

>  <CAS> (344)
223673-61-8

>  <URL> (344)
http://www.selleckchem.com/products/mirabegron-ym178.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8095    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7011    3.5889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7399    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    5.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654    2.4010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6796    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (345)
1271

>  <Formula> (345)
C17H23NO3

>  <MolWeight> (345)
289.36942

>  <Cat> (345)
S4014

>  <Name> (345)
Hyoscyamine (Daturine)

>  <Synonyms> (345)
N/A

>  <Target> (345)
AChR

>  <Form> (345)
Free Base

>  <CAS> (345)
101-31-5

>  <URL> (345)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/07282113562D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   10.9147    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3457    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3490    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8525    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    4.9025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 17  1  1  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (346)
1272

>  <Formula> (346)
C23H26ClN7O3

>  <MolWeight> (346)
483.95064

>  <Cat> (346)
S4019

>  <Name> (346)
Avanafil

>  <Synonyms> (346)
N/A

>  <Target> (346)
PDE

>  <Form> (346)
Free Base

>  <CAS> (346)
330784-47-9

>  <URL> (346)
http://www.selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/07282113562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    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  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (347)
1273

>  <Formula> (347)
C13H19NO4S

>  <MolWeight> (347)
285.35926

>  <Cat> (347)
S4022

>  <Name> (347)
Probenecid (Benemid) 

>  <Synonyms> (347)
Probalan

>  <Target> (347)
TRPV

>  <Form> (347)
Free Base

>  <CAS> (347)
57-66-9

>  <URL> (347)
http://www.selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/07282113562D

 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
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (348)
1274

>  <Formula> (348)
C13H21ClN2O2

>  <MolWeight> (348)
272.77104

>  <Cat> (348)
S4023

>  <Name> (348)
Procaine (Novocaine) HCl

>  <Synonyms> (348)
N/A

>  <Target> (348)
Sodium Channel

>  <Form> (348)
HCl

>  <CAS> (348)
18756

>  <URL> (348)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    8.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579    9.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    8.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    5.0489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  1  0  0  0
  1  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  2  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (349)
1286

>  <Formula> (349)
C17H18Cl3N

>  <MolWeight> (349)
342.69052

>  <Cat> (349)
S4053

>  <Name> (349)
Sertraline HCl

>  <Synonyms> (349)
N/A

>  <Target> (349)
5-HT Receptor

>  <Form> (349)
HCl

>  <CAS> (349)
79559-97-0

>  <URL> (349)
http://www.selleckchem.com/products/sertraline-hcl.html

$$$$
norethindrone.cdx
csChFnd80/07282113562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    4.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6110    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    4.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    5.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    3.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    3.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (350)
1293

>  <Formula> (350)
C20H26O2

>  <MolWeight> (350)
298.41924

>  <Cat> (350)
S4040

>  <Name> (350)
Norethindrone (Norethisterone)

>  <Synonyms> (350)
N/A

>  <Target> (350)
Others

>  <Form> (350)
Free Base

>  <CAS> (350)
68-22-4

>  <URL> (350)
http://www.selleckchem.com/products/norethindrone-norethisterone.html

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/07282113562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5579    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    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
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (351)
1295

>  <Formula> (351)
C13H17ClN2

>  <MolWeight> (351)
236.74048

>  <Cat> (351)
S4043

>  <Name> (351)
Tetrahydrozoline HCl

>  <Synonyms> (351)
N/A

>  <Target> (351)
Adrenergic Receptor

>  <Form> (351)
hydrochloride

>  <CAS> (351)
522-48-5

>  <URL> (351)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/07282113562D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    6.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    5.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    5.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (352)
1298

>  <Formula> (352)
C21H27NO4S

>  <MolWeight> (352)
389.50838

>  <Cat> (352)
S4034

>  <Name> (352)
Diphemanil Methylsulfate

>  <Synonyms> (352)
N/A

>  <Target> (352)
AChR

>  <Form> (352)
Methylsulfate

>  <CAS> (352)
62-97-5

>  <URL> (352)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Desvenlafaxine.cdx
csChFnd80/07282113562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.7796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1567    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (353)
1301

>  <Formula> (353)
C16H25NO2

>  <MolWeight> (353)
263.3752

>  <Cat> (353)
S4113

>  <Name> (353)
Desvenlafaxine

>  <Synonyms> (353)
O-desmethylvenlafaxine

>  <Target> (353)
5-HT Receptor

>  <Form> (353)
Free Base

>  <CAS> (353)
93413-62-8

>  <URL> (353)
http://www.selleckchem.com/products/desvenlafaxine.html

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/07282113562D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    6.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    6.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458    8.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    9.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    8.2850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1718    6.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    9.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    7.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   10.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   11.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    9.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    8.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  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
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
>  <Mol_ID> (354)
1302

>  <Formula> (354)
C20H31NO6

>  <MolWeight> (354)
381.46324

>  <Cat> (354)
S4112

>  <Name> (354)
Desvenlafaxine Succinate

>  <Synonyms> (354)
N/A

>  <Target> (354)
5-HT Receptor

>  <Form> (354)
Succinate

>  <CAS> (354)
386750-22-7

>  <URL> (354)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

$$$$
Estradiol benzoate.cdx
csChFnd80/07282113562D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (355)
1304

>  <Formula> (355)
C25H28O3

>  <MolWeight> (355)
376.48802

>  <Cat> (355)
S4110

>  <Name> (355)
Estradiol Benzoate

>  <Synonyms> (355)
N/A

>  <Target> (355)
Estrogen/progestogen Receptor

>  <Form> (355)
Free Base

>  <CAS> (355)
50-50-0

>  <URL> (355)
http://www.selleckchem.com/products/estradiol-benzoate.html

$$$$
Decamethonium bromide.cdx
csChFnd80/07282113562D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (356)
1309

>  <Formula> (356)
C16H38Br2N2

>  <MolWeight> (356)
418.29432

>  <Cat> (356)
S4072

>  <Name> (356)
Decamethonium Bromide

>  <Synonyms> (356)
Syncurine

>  <Target> (356)
AChR

>  <Form> (356)
Bromide

>  <CAS> (356)
541-22-0

>  <URL> (356)
http://www.selleckchem.com/products/decamethonium-bromide.html

$$$$
Estradiol cypionate.cdx
csChFnd80/07282113562D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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 28  1  0  0  0  0
M  END
>  <Mol_ID> (357)
1310

>  <Formula> (357)
C26H36O3

>  <MolWeight> (357)
396.56224

>  <Cat> (357)
S4046

>  <Name> (357)
Estradiol Cypionate

>  <Synonyms> (357)
N/A

>  <Target> (357)
Estrogen/progestogen Receptor

>  <Form> (357)
Free Base

>  <CAS> (357)
313-06-4

>  <URL> (357)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Guanabenz acetate.cdx
csChFnd80/07282113562D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (358)
1319

>  <Formula> (358)
C10H12Cl2N4O2

>  <MolWeight> (358)
291.13388

>  <Cat> (358)
S4065

>  <Name> (358)
Guanabenz (WY-8678) Acetate

>  <Synonyms> (358)
N/A

>  <Target> (358)
Adrenergic Receptor

>  <Form> (358)
Acetate

>  <CAS> (358)
23256-50-0

>  <URL> (358)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
Ticagrelor.cdx
csChFnd80/07282113562D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    8.0283    7.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2457   12.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5900   10.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (359)
1322

>  <Formula> (359)
C23H28F2N6O4S

>  <MolWeight> (359)
522.5680264

>  <Cat> (359)
S4079

>  <Name> (359)
Ticagrelor

>  <Synonyms> (359)
AZD6140

>  <Target> (359)
P2 Receptor

>  <Form> (359)
Free Base

>  <CAS> (359)
274693-27-5

>  <URL> (359)
http://www.selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/07282113562D

 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
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  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> (360)
1323

>  <Formula> (360)
C12H11N7

>  <MolWeight> (360)
253.26264

>  <Cat> (360)
S4080

>  <Name> (360)
Triamterene

>  <Synonyms> (360)
N/A

>  <Target> (360)
Sodium Channel

>  <Form> (360)
Free Base

>  <CAS> (360)
396-01-0

>  <URL> (360)
http://www.selleckchem.com/products/triamterene.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/07282113562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7009    5.9029    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3028    2.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3028    5.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2875    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1288    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
>  <Mol_ID> (361)
1325

>  <Formula> (361)
C17H24BrNO3

>  <MolWeight> (361)
370.28136

>  <Cat> (361)
S4024

>  <Name> (361)
Homatropine Methylbromide

>  <Synonyms> (361)
N/A

>  <Target> (361)
AChR

>  <Form> (361)
quaternary-N bromide salt

>  <CAS> (361)
80-49-9

>  <URL> (361)
http://www.selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/07282113562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3224    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2961    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1326    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    6.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1326    4.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    5.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (362)
1326

>  <Formula> (362)
C16H22BrNO3

>  <MolWeight> (362)
356.25478

>  <Cat> (362)
S4025

>  <Name> (362)
Homatropine Bromide

>  <Synonyms> (362)
N/A

>  <Target> (362)
AChR

>  <Form> (362)
quaternary-N bromide salt

>  <CAS> (362)
51-56-9

>  <URL> (362)
http://www.selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/07282113562D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (363)
1327

>  <Formula> (363)
C21H29Cl3N2O2

>  <MolWeight> (363)
447.82616

>  <Cat> (363)
S4026

>  <Name> (363)
Hydroxyzine 2HCl

>  <Synonyms> (363)
N/A

>  <Target> (363)
Histamine Receptor

>  <Form> (363)
dihydrochloride

>  <CAS> (363)
2192-20-3

>  <URL> (363)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/07282113562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    8.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    9.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    5.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (364)
1328

>  <Formula> (364)
C26H30BrNO4S2

>  <MolWeight> (364)
564.5547

>  <Cat> (364)
S4031

>  <Name> (364)
Aclidinium Bromide

>  <Synonyms> (364)
N/A

>  <Target> (364)
AChR

>  <Form> (364)
quaternary-N bromide salt

>  <CAS> (364)
320345-99-1

>  <URL> (364)
http://www.selleckchem.com/products/aclidinium-bromide.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/07282113562D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (365)
1330

>  <Formula> (365)
C5H11Cl2N3

>  <MolWeight> (365)
184.06694

>  <Cat> (365)
S4118

>  <Name> (365)
Histamine 2HCl

>  <Synonyms> (365)
N/A

>  <Target> (365)
Histamine Receptor

>  <Form> (365)
Dihydrochloride

>  <CAS> (365)
56-92-8

>  <URL> (365)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/07282113562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (366)
1331

>  <Formula> (366)
C13H20N2O2

>  <MolWeight> (366)
236.3101

>  <Cat> (366)
S4131

>  <Name> (366)
Levodropropizine

>  <Synonyms> (366)
N/A

>  <Target> (366)
Histamine Receptor

>  <Form> (366)
Free Base

>  <CAS> (366)
99291-25-5

>  <URL> (366)
https://www.selleckchem.com/products/levodropropizine.html

$$$$
Timolol Maleate.cdx
csChFnd80/07282113562D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    4.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5594    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    8.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    6.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   10.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   12.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (367)
1336

>  <Formula> (367)
C17H28N4O7S

>  <MolWeight> (367)
432.49182

>  <Cat> (367)
S4123

>  <Name> (367)
Timolol Maleate

>  <Synonyms> (367)
N/A

>  <Target> (367)
Adrenergic Receptor

>  <Form> (367)
Maleate

>  <CAS> (367)
26921-17-5

>  <URL> (367)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/07282113562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (368)
1337

>  <Formula> (368)
C10H13ClN2

>  <MolWeight> (368)
196.67662

>  <Cat> (368)
S4124

>  <Name> (368)
Tolazoline HCl

>  <Synonyms> (368)
N/A

>  <Target> (368)
Adrenergic Receptor

>  <Form> (368)
Hydrochloride

>  <CAS> (368)
59-97-2

>  <URL> (368)
https://www.selleckchem.com/products/tolazoline-hcl.html

$$$$
Cyclizine 2HCl.cdx
csChFnd80/07282113562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    4.8781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6492    3.4927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
>  <Mol_ID> (369)
1341

>  <Formula> (369)
C18H24Cl2N2

>  <MolWeight> (369)
339.30256

>  <Cat> (369)
S4139

>  <Name> (369)
Cyclizine 2HCl

>  <Synonyms> (369)
N/A

>  <Target> (369)
Histamine Receptor

>  <Form> (369)
Hydrochloride

>  <CAS> (369)
5897-18-7

>  <URL> (369)
http://www.selleckchem.com/products/cyclizine-2hcl.html

$$$$
Choline Chloride.cdx
csChFnd80/07282113562D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (370)
1352

>  <Formula> (370)
C5H14ClNO

>  <MolWeight> (370)
139.62376

>  <Cat> (370)
S4171

>  <Name> (370)
Choline Chloride

>  <Synonyms> (370)
N/A

>  <Target> (370)
AChR

>  <Form> (370)
Chloride

>  <CAS> (370)
67-48-1

>  <URL> (370)
http://www.selleckchem.com/products/choline-chloride.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/07282113562D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (371)
1356

>  <Formula> (371)
C11H17Cl2NO

>  <MolWeight> (371)
250.16478

>  <Cat> (371)
S4135

>  <Name> (371)
Clorprenaline HCL

>  <Synonyms> (371)
N/A

>  <Target> (371)
Adrenergic Receptor

>  <Form> (371)
Hydrochloride

>  <CAS> (371)
6933-90-0

>  <URL> (371)
http://www.selleckchem.com/products/clorprenaline-hcl.html

$$$$
Doxofylline.cdx
csChFnd80/07282113562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (372)
1363

>  <Formula> (372)
C11H14N4O4

>  <MolWeight> (372)
266.25326

>  <Cat> (372)
S4164

>  <Name> (372)
Doxofylline

>  <Synonyms> (372)
N/A

>  <Target> (372)
PDE

>  <Form> (372)
Free Base

>  <CAS> (372)
69975-86-6

>  <URL> (372)
http://www.selleckchem.com/products/doxofylline.html

$$$$
Ethamsylate.cdx
csChFnd80/07282113562D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    5.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  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> (373)
1365

>  <Formula> (373)
C10H17NO5S

>  <MolWeight> (373)
263.31068

>  <Cat> (373)
S4152

>  <Name> (373)
Ethamsylate

>  <Synonyms> (373)
N/A

>  <Target> (373)
Immunology & Inflammation related

>  <Form> (373)
Diethylamine

>  <CAS> (373)
2624-44-4

>  <URL> (373)
http://www.selleckchem.com/products/ethamsylate.html

$$$$
penfluridol.cdx
csChFnd80/07282113562D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8572    4.8794    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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 10 14  1  0  0  0  0
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 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (374)
1370

>  <Formula> (374)
C28H27ClF5NO

>  <MolWeight> (374)
523.965096

>  <Cat> (374)
S4151

>  <Name> (374)
Penfluridol

>  <Synonyms> (374)
TLP-607

>  <Target> (374)
Dopamine Receptor

>  <Form> (374)
Free Base

>  <CAS> (374)
26864-56-2

>  <URL> (374)
http://www.selleckchem.com/products/penfluridol.html

$$$$
Bemegride.cdx
csChFnd80/07282113562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.0000    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
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (375)
1382

>  <Formula> (375)
C8H13NO2

>  <MolWeight> (375)
155.19432

>  <Cat> (375)
S4197

>  <Name> (375)
Bemegride

>  <Synonyms> (375)
N/A

>  <Target> (375)
GABA Receptor

>  <Form> (375)
Free Base

>  <CAS> (375)
64-65-3

>  <URL> (375)
http://www.selleckchem.com/products/bemegride.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/07282113562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
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 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (376)
1386

>  <Formula> (376)
C23H32O4

>  <MolWeight> (376)
372.49778

>  <Cat> (376)
S4243

>  <Name> (376)
Deoxycorticosterone acetate

>  <Synonyms> (376)
N/A

>  <Target> (376)
Adrenergic Receptor

>  <Form> (376)
Free Base

>  <CAS> (376)
56-47-3

>  <URL> (376)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
Doxylamine succinate.cdx
csChFnd80/07282113562D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    8.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3457    6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (377)
1389

>  <Formula> (377)
C21H28N2O5

>  <MolWeight> (377)
388.45742

>  <Cat> (377)
S4240

>  <Name> (377)
Doxylamine Succinate

>  <Synonyms> (377)
N/A

>  <Target> (377)
Histamine Receptor

>  <Form> (377)
Succinate

>  <CAS> (377)
562-10-7

>  <URL> (377)
http://www.selleckchem.com/products/doxylamine-succinate.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/07282113562D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.5511    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 12  7  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (378)
1393

>  <Formula> (378)
C26H30ClN3O6

>  <MolWeight> (378)
515.9859

>  <Cat> (378)
S4181

>  <Name> (378)
Nicardipine HCl

>  <Synonyms> (378)
N/A

>  <Target> (378)
Calcium Channel

>  <Form> (378)
Hydrochloride

>  <CAS> (378)
54527-84-3

>  <URL> (378)
http://www.selleckchem.com/products/nicardipine-hcl.html

$$$$
Serotonin hydrochloride.cdx
csChFnd80/07282113562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    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
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  6  1  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (379)
1395

>  <Formula> (379)
C10H13ClN2O

>  <MolWeight> (379)
212.67602

>  <Cat> (379)
S4244

>  <Name> (379)
Serotonin HCl

>  <Synonyms> (379)
N/A

>  <Target> (379)
5-HT Receptor

>  <Form> (379)
Hydrochloride

>  <CAS> (379)
153-98-0

>  <URL> (379)
http://www.selleckchem.com/products/serotonin-hcl.html

$$$$
Droperidol.cdx
csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (380)
1403

>  <Formula> (380)
C22H22FN3O2

>  <MolWeight> (380)
379.4273832

>  <Cat> (380)
S4096

>  <Name> (380)
Droperidol

>  <Synonyms> (380)
N/A

>  <Target> (380)
Dopamine Receptor

>  <Form> (380)
Free Base

>  <CAS> (380)
548-73-2

>  <URL> (380)
http://www.selleckchem.com/products/droperidol.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/07282113562D

 35 36  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (381)
1404

>  <Formula> (381)
C24H28N2O7S2

>  <MolWeight> (381)
520.61832

>  <Cat> (381)
S4102

>  <Name> (381)
Eprosartan Mesylate

>  <Synonyms> (381)
N/A

>  <Target> (381)
RAAS

>  <Form> (381)
Mesylate

>  <CAS> (381)
144143-96-4 

>  <URL> (381)
http://www.selleckchem.com/products/eprosartan-mesylate.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/07282113562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 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  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (382)
1405

>  <Formula> (382)
C16H26ClNO4

>  <MolWeight> (382)
331.83494

>  <Cat> (382)
S4100

>  <Name> (382)
Esmolol HCl

>  <Synonyms> (382)
N/A

>  <Target> (382)
Adrenergic Receptor

>  <Form> (382)
Hydrochloride

>  <CAS> (382)
81161-17-3, 81147-92-4(free base)

>  <URL> (382)
http://www.selleckchem.com/products/esmolol-hcl.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/07282113562D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (383)
1406

>  <Formula> (383)
C15H21ClN2O2

>  <MolWeight> (383)
296.79244

>  <Cat> (383)
S4090

>  <Name> (383)
Fenspiride HCl 
Fenspiride HCl

>  <Synonyms> (383)
N/A

>  <Target> (383)
Phospholipase (e.g. PLA)

>  <Form> (383)
Hydrochloride

>  <CAS> (383)
5053-08-7, 5053-06-5(free base)

>  <URL> (383)
http://www.selleckchem.com/products/Fenspiride-hcl.html

$$$$
flumethasone.cdx
csChFnd80/07282113562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  7 28  1  6  0  0  0
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M  END
>  <Mol_ID> (384)
1407

>  <Formula> (384)
C22H28F2O5

>  <MolWeight> (384)
410.4515264

>  <Cat> (384)
S4088

>  <Name> (384)
Flumethasone

>  <Synonyms> (384)
N/A

>  <Target> (384)
Glucocorticoid Receptor

>  <Form> (384)
Free Base

>  <CAS> (384)
2135-17-3

>  <URL> (384)
http://www.selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/07282113562D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
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 14 28  1  1  0  0  0
 19 17  1  0  0  0  0
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M  END
>  <Mol_ID> (385)
1408

>  <Formula> (385)
C24H32ClFO5

>  <MolWeight> (385)
454.9592832

>  <Cat> (385)
S4098

>  <Name> (385)
Halcinonide

>  <Synonyms> (385)
N/A

>  <Target> (385)
Immunology & Inflammation related

>  <Form> (385)
Free Base

>  <CAS> (385)
3093-35-4

>  <URL> (385)
http://www.selleckchem.com/products/halcinonide.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/07282113562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (386)
1411

>  <Formula> (386)
C18H30ClNO3

>  <MolWeight> (386)
343.8887

>  <Cat> (386)
S4085

>  <Name> (386)
Levobetaxolol HCl

>  <Synonyms> (386)
N/A

>  <Target> (386)
Adrenergic Receptor

>  <Form> (386)
Hydrochloride

>  <CAS> (386)
116209-55-3, 93221-48-8(free base)

>  <URL> (386)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

$$$$
loxapine succinate.cdx
csChFnd80/07282113562D

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  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (387)
1413

>  <Formula> (387)
C22H24ClN3O5

>  <MolWeight> (387)
445.89606

>  <Cat> (387)
S4086

>  <Name> (387)
Loxapine Succinate

>  <Synonyms> (387)
N/A

>  <Target> (387)
5-HT Receptor,Dopamine Receptor

>  <Form> (387)
Succinate

>  <CAS> (387)
27833-64-3

>  <URL> (387)
http://www.selleckchem.com/products/loxapine-succinate.html

$$$$
Azaperone.cdx
csChFnd80/07282113562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.2338    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    2.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353    3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    4.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4521    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8451    4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5419    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9419    3.6728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (388)
1418

>  <Formula> (388)
C19H22FN3O

>  <MolWeight> (388)
327.3958832

>  <Cat> (388)
S4219

>  <Name> (388)
Azaperone

>  <Synonyms> (388)
N/A

>  <Target> (388)
Dopamine Receptor

>  <Form> (388)
Free Base

>  <CAS> (388)
1649-18-9

>  <URL> (388)
http://www.selleckchem.com/products/azaperone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/07282113562D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (389)
1420

>  <Formula> (389)
C27H42ClNO2

>  <MolWeight> (389)
448.08088

>  <Cat> (389)
S4162

>  <Name> (389)
Benzethonium chloride

>  <Synonyms> (389)
N/A

>  <Target> (389)
AChR

>  <Form> (389)
Chloride

>  <CAS> (389)
121-54-0

>  <URL> (389)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/07282113562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911    7.0707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    6.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    9.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   11.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403   11.0771    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4130    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    4.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    5.0221    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (390)
1423

>  <Formula> (390)
C16H17N2NaO4S

>  <MolWeight> (390)
356.37195

>  <Cat> (390)
S4160

>  <Name> (390)
Penicillin G Sodium

>  <Synonyms> (390)
N/A

>  <Target> (390)
Antifection

>  <Form> (390)
Sodium Salt

>  <CAS> (390)
69-57-8

>  <URL> (390)
http://www.selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/07282113562D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8201    3.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9999    3.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5753    3.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8437    5.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1848    3.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9813    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    5.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5726    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4505    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    5.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3422    4.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621    6.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    7.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8859    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657    7.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    8.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7247    4.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    6.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641    2.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    2.3689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    5.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    4.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    6.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
 12 29  1  6  0  0  0
 12 30  1  1  0  0  0
  3 31  1  1  0  0  0
  4 32  1  1  0  0  0
  2 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
>  <Mol_ID> (391)
1433

>  <Formula> (391)
C24H31FO5

>  <MolWeight> (391)
418.4983432

>  <Cat> (391)
S4228

>  <Name> (391)
Fluorometholone Acetate

>  <Synonyms> (391)
N/A

>  <Target> (391)
Glucocorticoid Receptor

>  <Form> (391)
Free Base

>  <CAS> (391)
694485

>  <URL> (391)
http://www.selleckchem.com/products/fluorometholone-acetate.html

$$$$
Montelukast sodium.cdx
csChFnd80/07282113562D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.8842    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0817    4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5215    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5215    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7340    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0817    8.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   10.5002    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 14  1  2  0  0  0  0
  2 20  1  0  0  0  0
  6  2  1  0  0  0  0
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 18  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  2  0  0  0  0
  4 16  1  0  0  0  0
  8  4  1  0  0  0  0
 35  4  2  0  0  0  0
 24  5  2  0  0  0  0
  6  7  1  0  0  0  0
 28  8  1  0  0  0  0
 36  8  1  0  0  0  0
 37  8  1  0  0  0  0
  9 18  1  0  0  0  0
 21  9  2  0  0  0  0
 30  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 27 11  1  0  0  0  0
 12 17  1  0  0  0  0
 20 12  1  0  0  0  0
 13 19  1  0  0  0  0
 17 13  1  6  0  0  0
 33 13  2  0  0  0  0
 29 14  1  0  0  0  0
 26 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 38 16  2  0  0  0  0
 23 17  1  0  0  0  0
 19 27  2  0  0  0  0
 22 23  1  0  0  0  0
 32 24  1  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 31 26  2  0  0  0  0
 39 27  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  2  0  0  0  0
 35 40  1  0  0  0  0
 41 38  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Mol_ID> (392)
1438

>  <Formula> (392)
C35H35ClNNaO3S

>  <MolWeight> (392)
608.16507

>  <Cat> (392)
S4211

>  <Name> (392)
Montelukast Sodium

>  <Synonyms> (392)
N/A

>  <Target> (392)
LTR

>  <Form> (392)
Sodium Salt

>  <CAS> (392)
151767-02-1

>  <URL> (392)
http://www.selleckchem.com/products/montelukast-sodium.html

$$$$
pheniramine maleate .cdx
csChFnd80/07282113562D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (393)
1442

>  <Formula> (393)
C20H24N2O4

>  <MolWeight> (393)
356.41556

>  <Cat> (393)
S4045

>  <Name> (393)
Pheniramine Maleate

>  <Synonyms> (393)
N/A

>  <Target> (393)
Histamine Receptor

>  <Form> (393)
Maleate

>  <CAS> (393)
132-20-7

>  <URL> (393)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/07282113562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (394)
1443

>  <Formula> (394)
C11H17ClN2O2

>  <MolWeight> (394)
244.71788

>  <Cat> (394)
S4231

>  <Name> (394)
Pilocarpine HCl

>  <Synonyms> (394)
N/A

>  <Target> (394)
AChR

>  <Form> (394)
Hydrochloride

>  <CAS> (394)
54-71-7

>  <URL> (394)
http://www.selleckchem.com/products/pilocarpine-hcl.html

$$$$
Prucalopride succinat.cdx
csChFnd80/07282113562D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    6.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1094    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 21 27  1  0  0  0  0
 20 24  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (395)
1447

>  <Formula> (395)
C22H32ClN3O7

>  <MolWeight> (395)
485.95838

>  <Cat> (395)
S4247

>  <Name> (395)
Prucalopride Succinat

>  <Synonyms> (395)
N/A

>  <Target> (395)
5-HT Receptor

>  <Form> (395)
Succinat

>  <CAS> (395)
179474-85-2

>  <URL> (395)
http://www.selleckchem.com/products/prucalopride-succinat.html

$$$$
Flopropione.cdx
csChFnd80/07282113562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6382    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  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
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (396)
1449

>  <Formula> (396)
C9H10O4

>  <MolWeight> (396)
182.1733

>  <Cat> (396)
S4249

>  <Name> (396)
Flopropione

>  <Synonyms> (396)
N/A

>  <Target> (396)
5-HT Receptor

>  <Form> (396)
Free Base

>  <CAS> (396)
2295-58-1

>  <URL> (396)
http://www.selleckchem.com/products/flopropione.html

$$$$
Phenothiazine.cdx
csChFnd80/07282113562D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2195    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (397)
1452

>  <Formula> (397)
C12H9NS

>  <MolWeight> (397)
199.27156

>  <Cat> (397)
S4251

>  <Name> (397)
Phenothiazine

>  <Synonyms> (397)
N/A

>  <Target> (397)
Dopamine Receptor

>  <Form> (397)
Free Base

>  <CAS> (397)
92-84-2

>  <URL> (397)
http://www.selleckchem.com/products/phenothiazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
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  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (398)
1454

>  <Formula> (398)
C16H16ClN3

>  <MolWeight> (398)
285.77134

>  <Cat> (398)
S4253

>  <Name> (398)
Epinastine HCl

>  <Synonyms> (398)
N/A

>  <Target> (398)
Histamine Receptor

>  <Form> (398)
Hydrochloride

>  <CAS> (398)
108929-04-0

>  <URL> (398)
http://www.selleckchem.com/products/epinastine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/07282113562D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  2  0  0  0  0
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  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (399)
1456

>  <Formula> (399)
C21H27Cl2N3

>  <MolWeight> (399)
392.36518

>  <Cat> (399)
S1245

>  <Name> (399)
Latrepirdine 2HCl

>  <Synonyms> (399)
Dimebolin

>  <Target> (399)
GluR

>  <Form> (399)
Dihydrochloride

>  <CAS> (399)
97657-92-6

>  <URL> (399)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/07282113562D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  1  0  0  0  0
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 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (400)
1457

>  <Formula> (400)
C32H38N2O5

>  <MolWeight> (400)
530.65452

>  <Cat> (400)
S2167

>  <Name> (400)
Bazedoxifene Acetate

>  <Synonyms> (400)
N/A

>  <Target> (400)
Estrogen/progestogen Receptor

>  <Form> (400)
Acetate

>  <CAS> (400)
198481-33-3

>  <URL> (400)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
OC000459.cdx
csChFnd80/07282113562D

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  9 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 16  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (401)
1460

>  <Formula> (401)
C21H17FN2O2

>  <MolWeight> (401)
348.3702832

>  <Cat> (401)
S2822

>  <Name> (401)
OC000459

>  <Synonyms> (401)
N/A

>  <Target> (401)
GPR
GPR

>  <Form> (401)
Free Base

>  <CAS> (401)
851723-84-7, 950688-14-9 (sodium salt)

>  <URL> (401)
http://www.selleckchem.com/products/oc000459.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/07282113562D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0459    0.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4753    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9359    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1521    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (402)
1464

>  <Formula> (402)
C23H32Cl3N3O

>  <MolWeight> (402)
472.87868

>  <Cat> (402)
S4255

>  <Name> (402)
Quinacrine 2HCl

>  <Synonyms> (402)
N/A

>  <Target> (402)
Phospholipase (e.g. PLA)

>  <Form> (402)
Dihydrochloride

>  <CAS> (402)
25329

>  <URL> (402)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/07282113562D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.2165    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    3.0843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6455    4.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    5.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    6.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    3.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5033    0.2794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    4.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7984    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7984    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2274    3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    5.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0108    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (403)
1468

>  <Formula> (403)
C20H23ClN2O4

>  <MolWeight> (403)
390.86062

>  <Cat> (403)
S1816

>  <Name> (403)
Chlorpheniramine Maleate

>  <Synonyms> (403)
Piriton

>  <Target> (403)
Histamine Receptor

>  <Form> (403)
Maleate

>  <CAS> (403)
113-92-8

>  <URL> (403)
http://www.selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 14 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (404)
1474

>  <Formula> (404)
C21H28O5

>  <MolWeight> (404)
360.44402

>  <Cat> (404)
S1737

>  <Name> (404)
Prednisolone

>  <Synonyms> (404)
Decaprednil, Predonine

>  <Target> (404)
Glucocorticoid Receptor

>  <Form> (404)
Free Base

>  <CAS> (404)
50-24-8

>  <URL> (404)
http://www.selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/07282113562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
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  8 15  1  1  0  0  0
 14 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 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (405)
1479

>  <Formula> (405)
C15H12O7

>  <MolWeight> (405)
304.25158

>  <Cat> (405)
S2366

>  <Name> (405)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (405)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (405)
VEGFR

>  <Form> (405)
Free Base

>  <CAS> (405)
480-18-2

>  <URL> (405)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/07282113562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.5485    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1077    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    3.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8971    6.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    4.0408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9598    4.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    6.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  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
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (406)
1481

>  <Formula> (406)
C16H22ClN5O2

>  <MolWeight> (406)
351.83118

>  <Cat> (406)
S4257

>  <Name> (406)
Alizapride hydrochloride

>  <Synonyms> (406)
N/A

>  <Target> (406)
Dopamine Receptor

>  <Form> (406)
hydrochloride

>  <CAS> (406)
59338-87-3

>  <URL> (406)
http://www.selleckchem.com/products/alizapride-hcl.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/07282113562D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8364    4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (407)
1482

>  <Formula> (407)
C15H16BrN5O6

>  <MolWeight> (407)
442.22144

>  <Cat> (407)
S4266

>  <Name> (407)
Brimonidine Tartrate

>  <Synonyms> (407)
N/A

>  <Target> (407)
Adrenergic Receptor

>  <Form> (407)
Tartrate

>  <CAS> (407)
70359-46-5

>  <URL> (407)
http://www.selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/07282113562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8071    5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0439    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6745    7.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (408)
1483

>  <Formula> (408)
C21H32ClN5O2

>  <MolWeight> (408)
421.96408

>  <Cat> (408)
S4256

>  <Name> (408)
Buspirone hydrochloride

>  <Synonyms> (408)
N/A

>  <Target> (408)
5-HT Receptor

>  <Form> (408)
Hydrochloride

>  <CAS> (408)
33386-08-2

>  <URL> (408)
http://www.selleckchem.com/products/buspirone-hcl.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/07282113562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.2024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    9.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    7.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910    9.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433    9.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1520   11.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
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 26 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (409)
1485

>  <Formula> (409)
C25H32F3N3O4

>  <MolWeight> (409)
495.5344896

>  <Cat> (409)
S1613

>  <Name> (409)
Silodosin

>  <Synonyms> (409)
N/A

>  <Target> (409)
Adrenergic Recepto

>  <Form> (409)
Free Base

>  <CAS> (409)
160970-54-7

>  <URL> (409)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Almorexant HCl.cdx
csChFnd80/07282113562D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8371   12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247    8.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    8.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    7.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.7179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.3014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 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
  7 20  1  0  0  0  0
  8 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (410)
1500

>  <Formula> (410)
C29H32ClF3N2O3

>  <MolWeight> (410)
549.0241896

>  <Cat> (410)
S2160

>  <Name> (410)
Almorexant HCl

>  <Synonyms> (410)
N/A

>  <Target> (410)
OX Receptor

>  <Form> (410)
Hydrochloride

>  <CAS> (410)
913358-93-7

>  <URL> (410)
http://www.selleckchem.com/products/almorexant-hcl.html

$$$$
Oxiracetam.cdx
csChFnd80/07282113562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5135    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    5.6560    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2202    5.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    3.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  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
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (411)
1501

>  <Formula> (411)
C6H10N2O3

>  <MolWeight> (411)
158.1552

>  <Cat> (411)
S4270

>  <Name> (411)
Oxiracetam

>  <Synonyms> (411)
ISF 2522

>  <Target> (411)
GABA Receptor

>  <Form> (411)
Free Base

>  <CAS> (411)
62613-82-5

>  <URL> (411)
http://www.selleckchem.com/products/oxiracetam.html

$$$$
Ospemifene.cdx
csChFnd80/07282113562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (412)
1506

>  <Formula> (412)
C24H23ClO2

>  <MolWeight> (412)
378.89122

>  <Cat> (412)
S4285

>  <Name> (412)
Ospemifene

>  <Synonyms> (412)
N/A

>  <Target> (412)
Estrogen/progestogen Receptor

>  <Form> (412)
Free Base

>  <CAS> (412)
128607-22-7

>  <URL> (412)
http://www.selleckchem.com/products/ospemifene.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/07282113562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (413)
1509

>  <Formula> (413)
C16H25ClN2O3

>  <MolWeight> (413)
328.8343

>  <Cat> (413)
S4278

>  <Name> (413)
Carteolol HCl

>  <Synonyms> (413)
N/A

>  <Target> (413)
Adrenergic Receptor

>  <Form> (413)
Hydrochloride

>  <CAS> (413)
51781-21-6

>  <URL> (413)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/07282113562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    3.6253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  2  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (414)
1511

>  <Formula> (414)
C20H22ClN

>  <MolWeight> (414)
311.84838

>  <Cat> (414)
S4283

>  <Name> (414)
Cyclobenzaprine HCl

>  <Synonyms> (414)
N/A

>  <Target> (414)
5-HT Receptor

>  <Form> (414)
Hydrochloride

>  <CAS> (414)
6202-23-9

>  <URL> (414)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Bambuterol HCl.cdx
csChFnd80/07282113562D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (415)
1514

>  <Formula> (415)
C18H30ClN3O5

>  <MolWeight> (415)
403.9009

>  <Cat> (415)
S4277

>  <Name> (415)
Bambuterol HCl

>  <Synonyms> (415)
N/A

>  <Target> (415)
Adrenergic Receptor

>  <Form> (415)
Hydrochloride

>  <CAS> (415)
81732-46-9

>  <URL> (415)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (416)
1515

>  <Formula> (416)
C17H21ClN2S

>  <MolWeight> (416)
320.88004

>  <Cat> (416)
S4293

>  <Name> (416)
Promethazine HCl

>  <Synonyms> (416)
N/A

>  <Target> (416)
Histamine Receptor

>  <Form> (416)
Hydrochloride

>  <CAS> (416)
58-33-3

>  <URL> (416)
http://www.selleckchem.com/products/promethazine-hcl.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/07282113562D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.8470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (417)
1516

>  <Formula> (417)
C14H23Cl2N3O2

>  <MolWeight> (417)
336.25732

>  <Cat> (417)
S4289

>  <Name> (417)
MetoclopraMide HCl

>  <Synonyms> (417)
N/A

>  <Target> (417)
Dopamine Receptor

>  <Form> (417)
Hydrochloride

>  <CAS> (417)
7232-21-5

>  <URL> (417)
http://www.selleckchem.com/products/metoclopramide-hcl.html

$$$$
Rotigotine.cdx
csChFnd80/07282113562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (418)
1517

>  <Formula> (418)
C19H25NOS

>  <MolWeight> (418)
315.4729

>  <Cat> (418)
S4274

>  <Name> (418)
Rotigotine

>  <Synonyms> (418)
N/A

>  <Target> (418)
Dopamine Receptor

>  <Form> (418)
Free Base

>  <CAS> (418)
99755-59-6

>  <URL> (418)
http://www.selleckchem.com/products/rotigotine.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/07282113562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811    3.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (419)
1518

>  <Formula> (419)
C21H28ClNO

>  <MolWeight> (419)
345.90612

>  <Cat> (419)
S4292

>  <Name> (419)
Diphenidol HCl

>  <Synonyms> (419)
N/A

>  <Target> (419)
AChR

>  <Form> (419)
Hydrochloride

>  <CAS> (419)
3254-89-5

>  <URL> (419)
http://www.selleckchem.com/products/diphenidol-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/07282113562D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (420)
1522

>  <Formula> (420)
C19H25ClN2O3

>  <MolWeight> (420)
364.8664

>  <Cat> (420)
S4291

>  <Name> (420)
Labetalol HCl

>  <Synonyms> (420)
N/A

>  <Target> (420)
Adrenergic Receptor

>  <Form> (420)
Hydrochloride

>  <CAS> (420)
32780-64-6

>  <URL> (420)
http://www.selleckchem.com/products/labetalol-hcl.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/07282113562D

 86 85  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3452    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7701    9.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9826    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    9.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4074    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199    9.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    9.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701   11.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950   11.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    7.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9826   11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074   11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3423   10.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7472   10.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7811    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7811    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9935    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9055    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1179    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3303    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5428    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2060    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6308    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8433    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2682    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4806    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3303    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4184    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0557    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4806    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4155    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8203    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5645    5.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7811    6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3520    6.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5645    4.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9935    5.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2060    6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4184    5.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  1  0  0  0
 18 29  1  1  0  0  0
 19 30  1  1  0  0  0
 21 31  1  1  0  0  0
 22 32  2  0  0  0  0
 26 33  2  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 40 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 40  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 43 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
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 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 55 67  1  1  0  0  0
 57 68  1  1  0  0  0
 58 69  1  1  0  0  0
 60 70  1  1  0  0  0
 61 71  2  0  0  0  0
 65 72  2  0  0  0  0
 67 73  1  0  0  0  0
 67 74  1  0  0  0  0
 70 75  1  0  0  0  0
 70 76  1  0  0  0  0
 64 77  1  0  0  0  0
 64 78  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
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 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
M  END
>  <Mol_ID> (421)
1525

>  <Formula> (421)
C64H110N6O16

>  <MolWeight> (421)
1219.5888

>  <Cat> (421)
S2199

>  <Name> (421)
Aliskiren Hemifumarate

>  <Synonyms> (421)
N/A

>  <Target> (421)
RAAS

>  <Form> (421)
fumarate salt

>  <CAS> (421)
173334-58-2

>  <URL> (421)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/07282113562D

 37 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.6804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119   11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9541    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  1 10  1  0  0  0  0
 14 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
  4 13  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (422)
1526

>  <Formula> (422)
C27H31ClN2O6S

>  <MolWeight> (422)
547.06284

>  <Cat> (422)
S3037

>  <Name> (422)
Bepotastine Besilate

>  <Synonyms> (422)
N/A

>  <Target> (422)
Histamine Receptor

>  <Form> (422)
Besilate salt

>  <CAS> (422)
190786-44-8

>  <URL> (422)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
Fesoterodine fumarate.cdx
csChFnd80/07282113562D

 38 38  0  0  0  0  0  0  0  0999 V2000
    7.7020    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7020    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    8.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    4.5623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7020    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    5.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2564    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    3.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3393    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (423)
1530

>  <Formula> (423)
C30H41NO7

>  <MolWeight> (423)
527.64904

>  <Cat> (423)
S2240

>  <Name> (423)
Fesoterodine Fumarate

>  <Synonyms> (423)
N/A

>  <Target> (423)
AChR

>  <Form> (423)
Fumarate

>  <CAS> (423)
286930-03-8

>  <URL> (423)
http://www.selleckchem.com/products/Fesoterodine-fumarate-Toviaz.html

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/07282113562D

 67 68  0  0  0  0  0  0  0  0999 V2000
    8.6143    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    6.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4019    7.7597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1852    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9686    6.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6143    8.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2601   10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601   11.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434   12.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8268   11.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434   14.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2601    3.5500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9819    7.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1985    7.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4110    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6234    7.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8358    7.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0483    7.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2607    7.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4731    7.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6856    7.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2607    5.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0483    9.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8358    5.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7624    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4039    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6163    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8288    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0412    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8288    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4039    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 20 15  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 14 29  1  6  0  0  0
  4 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  1  0  0  0
 47 52  1  6  0  0  0
 46 53  1  6  0  0  0
 45 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 61 64  1  1  0  0  0
 60 65  1  6  0  0  0
 59 66  1  6  0  0  0
 58 67  1  6  0  0  0
M  END
>  <Mol_ID> (424)
1531

>  <Formula> (424)
C37H56F7N6O16P

>  <MolWeight> (424)
1004.8337234

>  <Cat> (424)
S3038

>  <Name> (424)
Fosaprepitant dimeglumine salt

>  <Synonyms> (424)
MK-0517

>  <Target> (424)
Others

>  <Form> (424)
dimeglumine salt

>  <CAS> (424)
265121-04-8

>  <URL> (424)
http://www.selleckchem.com/products/fosaprepitant.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/07282113562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    4.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 17  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (425)
1532

>  <Formula> (425)
C22H26ClF2NO4

>  <MolWeight> (425)
441.8959464

>  <Cat> (425)
S1549

>  <Name> (425)
Nebivolol HCl

>  <Synonyms> (425)
N/A

>  <Target> (425)
Adrenergic Receptor

>  <Form> (425)
Hydrochloride

>  <CAS> (425)
152520-56-4

>  <URL> (425)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
Nitenpyram.cdx
csChFnd80/07282113562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (426)
1539

>  <Formula> (426)
C11H15ClN4O2

>  <MolWeight> (426)
270.7154

>  <Cat> (426)
S4422

>  <Name> (426)
Nitenpyram

>  <Synonyms> (426)
N/A

>  <Target> (426)
AChR

>  <Form> (426)
Free Base

>  <CAS> (426)
150824-47-8

>  <URL> (426)
http://www.selleckchem.com/products/nitenpyram.html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/07282113562D

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.5870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8616    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    9.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2951    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5076    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7200    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9324    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573   10.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  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
 33 32  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 29  1  0  0  0  0
 33 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 33  1  0  0  0  0
M  END
>  <Mol_ID> (427)
1540

>  <Formula> (427)
C36H45NO7

>  <MolWeight> (427)
603.745

>  <Cat> (427)
S4296

>  <Name> (427)
Salmeterol Xinafoate

>  <Synonyms> (427)
N/A

>  <Target> (427)
Adrenergic Receptor

>  <Form> (427)
xinafoate

>  <CAS> (427)
94749-08-3

>  <URL> (427)
http://www.selleckchem.com/products/salmeterol-xinafoate.html

$$$$
PD128907.cdx
csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7857    0.2479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 15  1  0  0  0  0
  9 16  1  6  0  0  0
 10 17  1  1  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (428)
1541

>  <Formula> (428)
C14H20ClNO3

>  <MolWeight> (428)
285.7665

>  <Cat> (428)
S2168

>  <Name> (428)
PD128907 HCl

>  <Synonyms> (428)
PD128907

>  <Target> (428)
Dopamine Receptor

>  <Form> (428)
Hydrochloride

>  <CAS> (428)
112960-16-4

>  <URL> (428)
http://www.selleckchem.com/products/PD-128907.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/07282113562D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    7.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.9003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8496    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2137    6.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    4.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0137    6.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (429)
1544

>  <Formula> (429)
C21H32N3O5P

>  <MolWeight> (429)
437.469641

>  <Cat> (429)
S4143

>  <Name> (429)
Pentoxyverine Citrate

>  <Synonyms> (429)
Carbetapentane Citrate

>  <Target> (429)
AChR

>  <Form> (429)
Citrate

>  <CAS> (429)
23142-01-0

>  <URL> (429)
http://www.selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
WAY 100635 meleate.cdx
csChFnd80/07282113562D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8311    7.1410    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
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  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 31 18  1  0  0  0  0
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 33 39  2  0  0  0  0
M  END
>  <Mol_ID> (430)
1548

>  <Formula> (430)
C29H38N4O6

>  <MolWeight> (430)
538.63522

>  <Cat> (430)
S2663

>  <Name> (430)
WAY-100635 Maleate

>  <Synonyms> (430)
N/A

>  <Target> (430)
5-HT Receptor

>  <Form> (430)
Maleate

>  <CAS> (430)
1092679-51-0

>  <URL> (430)
http://www.selleckchem.com/products/way-100635.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07282113562D

 41 42  0  0  0  0  0  0  0  0999 V2000
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   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (431)
1563

>  <Formula> (431)
C32H37NO8

>  <MolWeight> (431)
563.63808

>  <Cat> (431)
S1238

>  <Name> (431)
Tamoxifen

>  <Synonyms> (431)
10540-29-1

>  <Target> (431)
Estrogen/progestogen Receptor

>  <Form> (431)
Free Base

>  <CAS> (431)
ICI 46474

>  <URL> (431)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/07282113562D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    2.5926    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
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  2 10  1  6  0  0  0
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 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 49 31  1  6  0  0  0
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 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (432)
1564

>  <Formula> (432)
C46H60N4O13S

>  <MolWeight> (432)
909.0526

>  <Cat> (432)
S4505

>  <Name> (432)
Vinblastine sulfate

>  <Synonyms> (432)
NSC49842

>  <Target> (432)
Microtubule Associated

>  <Form> (432)
Free Base

>  <CAS> (432)
143-67-9

>  <URL> (432)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9584    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  6  0  0  0
 11 23  1  6  0  0  0
 10 24  1  6  0  0  0
  5 25  1  1  0  0  0
 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (433)
1567

>  <Formula> (433)
C21H30O3

>  <MolWeight> (433)
330.4611

>  <Cat> (433)
S4507

>  <Name> (433)
17-Hydroxyprogesterone

>  <Synonyms> (433)
N/A

>  <Target> (433)
Estrogen/progestogen Receptor

>  <Form> (433)
Free Base

>  <CAS> (433)
68-96-2

>  <URL> (433)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

$$$$

csChFnd80/07282113562D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (434)
1581

>  <Formula> (434)
C6H13Li3O11

>  <MolWeight> (434)
281.98382

>  <Cat> (434)
S4519

>  <Name> (434)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (434)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (434)
Others

>  <Form> (434)
Free Base

>  <CAS> (434)
6080-58-6

>  <URL> (434)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
Bithionol.cdx
csChFnd80/07282113562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (435)
1590

>  <Formula> (435)
C12H6Cl4O2S

>  <MolWeight> (435)
356.05184

>  <Cat> (435)
S4552

>  <Name> (435)
Bithionol

>  <Synonyms> (435)
Actamer

>  <Target> (435)
cAMP

>  <Form> (435)
Free Base

>  <CAS> (435)
97-18-7

>  <URL> (435)
http://www.selleckchem.com/products/bithionol.html

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/07282113562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0702    3.6253    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7702    4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    7.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    6.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    0.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 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 22  1  0  0  0  0
M  END
>  <Mol_ID> (436)
1595

>  <Formula> (436)
C20H32ClNO

>  <MolWeight> (436)
337.92718

>  <Cat> (436)
S4542

>  <Name> (436)
Trihexyphenidyl hydrochloride

>  <Synonyms> (436)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (436)
AChR

>  <Form> (436)
hydrochloride

>  <CAS> (436)
52-49-3

>  <URL> (436)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

$$$$
Methylene Blue.cdx
csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  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
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (437)
1599

>  <Formula> (437)
C16H18ClN3S

>  <MolWeight> (437)
319.85222

>  <Cat> (437)
S4535

>  <Name> (437)
Methylene Blue

>  <Synonyms> (437)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (437)
Others

>  <Form> (437)
Free Base

>  <CAS> (437)
61-73-4

>  <URL> (437)
http://www.selleckchem.com/products/methylene-blue.html

$$$$

csChFnd80/07282113562D

 32 33  0  0  0  0  0  0  0  0999 V2000
   13.1579    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3836    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9321    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5819    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141    6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095    3.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7651    1.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    3.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4068    6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6082    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4230    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6448    9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463    8.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0728    9.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5080    8.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.9671    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  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  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
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 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
 25 27  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
M  END
>  <Mol_ID> (438)
1603

>  <Formula> (438)
C22H28Cl2F3N3OS

>  <MolWeight> (438)
510.4434296

>  <Cat> (438)
S4569

>  <Name> (438)
Fluphenazine (dihydrochloride)

>  <Synonyms> (438)
Prolixin

>  <Target> (438)
Dopamine Receptor

>  <Form> (438)
dihydrochloride

>  <CAS> (438)
146-56-5

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

$$$$
Urethane.cdx
csChFnd80/07282113562D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (439)
1615

>  <Formula> (439)
C3H7NO2

>  <MolWeight> (439)
89.09318

>  <Cat> (439)
S4544

>  <Name> (439)
Urethane

>  <Synonyms> (439)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (439)
Others

>  <Form> (439)
Free Base

>  <CAS> (439)
51-79-6

>  <URL> (439)
http://www.selleckchem.com/products/urethane.html

$$$$
S4587 Dithranol.cdx
csChFnd80/07282113562D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.9269    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (440)
1620

>  <Formula> (440)
C6H10N4

>  <MolWeight> (440)
138.1704

>  <Cat> (440)
S4587

>  <Name> (440)
Pentylenetetrazol

>  <Synonyms> (440)
	Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (440)
GABA Receptor

>  <Form> (440)
Free Base

>  <CAS> (440)
54-95-5

>  <URL> (440)
http://www.selleckchem.com/products/pentylenetetrazol.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/07282113562D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8175    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    2.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.1559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (441)
1628

>  <Formula> (441)
C20H27ClN2O4

>  <MolWeight> (441)
394.89238

>  <Cat> (441)
S4619

>  <Name> (441)
Itopride hydrochloride

>  <Synonyms> (441)
Ganaton, HSR803

>  <Target> (441)
AChR

>  <Form> (441)
hydrochloride

>  <CAS> (441)
122892-31-3

>  <URL> (441)
http://www.selleckchem.com/products/itopride-hydrochloride.html

$$$$

csChFnd80/07282113562D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (442)
1630

>  <Formula> (442)
C20H28Cl3N3O3

>  <MolWeight> (442)
464.81362

>  <Cat> (442)
S4589

>  <Name> (442)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (442)
N/A

>  <Target> (442)
Transferase,Histone

>  <Form> (442)
dihydrochloride dihydrate

>  <CAS> (442)
6398-98-7

>  <URL> (442)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/07282113562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    5.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (443)
1631

>  <Formula> (443)
C19H21N3O

>  <MolWeight> (443)
307.38954

>  <Cat> (443)
S4625

>  <Name> (443)
Alcaftadine

>  <Synonyms> (443)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (443)
Histamine Receptor

>  <Form> (443)
Free Base

>  <CAS> (443)
147084-10-4

>  <URL> (443)
http://www.selleckchem.com/products/alcaftadine.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/07282113562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    7.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    7.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3085    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4392    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  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (444)
1634

>  <Formula> (444)
C23H21ClO3

>  <MolWeight> (444)
380.86404

>  <Cat> (444)
S4629

>  <Name> (444)
Chlorotrianisene

>  <Synonyms> (444)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (444)
Estrogen/progestogen Receptor

>  <Form> (444)
Free Base

>  <CAS> (444)
569-57-3

>  <URL> (444)
http://www.selleckchem.com/products/chlorotrianisene.html

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/07282113562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6362    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    5.4602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0906    5.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    7.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    8.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    7.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    5.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    9.8597    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    8.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    3.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    5.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659    3.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  1  7  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  2 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (445)
1637

>  <Formula> (445)
C17H20ClNO6S

>  <MolWeight> (445)
401.8618

>  <Cat> (445)
S4618

>  <Name> (445)
Fenoldopam (mesylate)

>  <Synonyms> (445)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (445)
Dopamine Receptor

>  <Form> (445)
mesylate

>  <CAS> (445)
67227-57-0

>  <URL> (445)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/07282113562D

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.3619    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3619    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5790    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7960    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7960    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5790    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2205    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2205    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034    4.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4279    4.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1545    4.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9471    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5226    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080    4.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    4.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (446)
1638

>  <Formula> (446)
C25H27N3O2S

>  <MolWeight> (446)
433.56578

>  <Cat> (446)
S4639

>  <Name> (446)
Brexpiprazole

>  <Synonyms> (446)
OPC-34712, OPC 34712, OPC34712

>  <Target> (446)
Dopamine Receptor

>  <Form> (446)
Free Base

>  <CAS> (446)
913611-97-9

>  <URL> (446)
http://www.selleckchem.com/products/brexpiprazole.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/07282113562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9188    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5442    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    1.0706    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    2.6748    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (447)
1640

>  <Formula> (447)
C21H22ClNR

>  <MolWeight> (447)
323.85908

>  <Cat> (447)
S4635

>  <Name> (447)
Cyproheptadine hydrochloride

>  <Synonyms> (447)
Periactin hydrochloride, Peritol

>  <Target> (447)
5-HT Receptor

>  <Form> (447)
Hydrochloride Sesquihydrate

>  <CAS> (447)
41354-29-4

>  <URL> (447)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4638 Desogestrel.cdx
csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0611    4.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4034    4.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7964    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    2.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4034    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    5.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    6.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8415    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    4.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    2.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    1.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0738    5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
 10 14  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
  3 26  1  6  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Mol_ID> (448)
1646

>  <Formula> (448)
C22H30O

>  <MolWeight> (448)
310.473

>  <Cat> (448)
S4638

>  <Name> (448)
Desogestrel

>  <Synonyms> (448)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (448)
Estrogen/progestogen Receptor

>  <Form> (448)
Free Base

>  <CAS> (448)
54024-22-5

>  <URL> (448)
http://www.selleckchem.com/products/desogestrel.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/07282113562D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    0.0281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 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
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (449)
1651

>  <Formula> (449)
C20H37NaO7S

>  <MolWeight> (449)
444.55835

>  <Cat> (449)
S4588

>  <Name> (449)
Docusate Sodium

>  <Synonyms> (449)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (449)
Opioid Receptor

>  <Form> (449)
sodium salt

>  <CAS> (449)
577-11-7

>  <URL> (449)
http://www.selleckchem.com/products/docusate-sodium.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/07282113562D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (450)
1653

>  <Formula> (450)
C14H16N2

>  <MolWeight> (450)
212.29024

>  <Cat> (450)
S4650

>  <Name> (450)
Atipamezole

>  <Synonyms> (450)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (450)
Adrenergic Receptor

>  <Form> (450)
Free Base

>  <CAS> (450)
104054-27-5

>  <URL> (450)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/07282113562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5879    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    1.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  9  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
 12  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (451)
1654

>  <Formula> (451)
C14H17ClN2

>  <MolWeight> (451)
248.75118

>  <Cat> (451)
S4649

>  <Name> (451)
Atipamezole hydrochloride

>  <Synonyms> (451)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (451)
Adrenergic Receptor

>  <Form> (451)
hydrochloride

>  <CAS> (451)
104075-48-1

>  <URL> (451)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/07282113562D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.9373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9781    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    5.3638    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (452)
1655

>  <Formula> (452)
C21H28BrNO3

>  <MolWeight> (452)
422.35592

>  <Cat> (452)
S4623

>  <Name> (452)
Methylbenactyzine Bromide

>  <Synonyms> (452)
Gastrimade, Noinarin, Paragone, Semulgin

>  <Target> (452)
AChR

>  <Form> (452)
bromide 

>  <CAS> (452)
3166-62-9

>  <URL> (452)
http://selleckchem.com/products/methylbenactyzine-bromide.html

$$$$
S4679 Terazosin.cdx
csChFnd80/07282113562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (453)
1663

>  <Formula> (453)
C19H26ClN5O4

>  <MolWeight> (453)
423.89384

>  <Cat> (453)
S4679

>  <Name> (453)
Terazosin HCl 

>  <Synonyms> (453)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (453)
Adrenergic Receptor

>  <Form> (453)
hydrochloride

>  <CAS> (453)
63074-08-8

>  <URL> (453)
http://www.selleckchem.com/products/terazosin.html

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/07282113562D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.7188    4.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3847    4.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5081    3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    5.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    6.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1381    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    5.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801    5.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0153    6.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    6.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    2.0733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9169    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4872    4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009    6.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    2.7748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1381    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8465    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    2.0733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2661    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6252    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    2.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0245    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    1.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    3.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    1.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  1  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  6  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (454)
1664

>  <Formula> (454)
C27H40O4

>  <MolWeight> (454)
428.6041

>  <Cat> (454)
S4674

>  <Name> (454)
Hydroxyprogesterone caproate

>  <Synonyms> (454)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (454)
Estrogen/progestogen Receptor

>  <Form> (454)
Free Base

>  <CAS> (454)
630-56-8

>  <URL> (454)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/07282113562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430    0.5369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (455)
1666

>  <Formula> (455)
C9H10Cl3N3O

>  <MolWeight> (455)
282.5542

>  <Cat> (455)
S4693

>  <Name> (455)
Guanfacine Hydrochloride

>  <Synonyms> (455)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (455)
5-HT Receptor

>  <Form> (455)
hydrochloride

>  <CAS> (455)
29110-48-3

>  <URL> (455)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/07282113562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    2.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2752    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4967    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    4.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (456)
1670

>  <Formula> (456)
C20H26ClNO2S2

>  <MolWeight> (456)
412.00894

>  <Cat> (456)
S4661

>  <Name> (456)
Tiagabine hydrochloride

>  <Synonyms> (456)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (456)
GABA Receptor

>  <Form> (456)
hydrochloride

>  <CAS> (456)
145821-59-6

>  <URL> (456)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/07282113562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    4.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    4.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5416    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    4.9961    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1671

>  <Formula> (457)
C19H28BrNO3

>  <MolWeight> (457)
398.33452

>  <Cat> (457)
S4660

>  <Name> (457)
Glycopyrrolate

>  <Synonyms> (457)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (457)
AChR

>  <Form> (457)
bromide

>  <CAS> (457)
596-51-0

>  <URL> (457)
http://www.selleckchem.com/products/glycopyrrolate.html

$$$$
S4655 Sulpiride.cdx
csChFnd80/07282113562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8458    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (458)
1673

>  <Formula> (458)
C15H23N3O4S

>  <MolWeight> (458)
341.42582

>  <Cat> (458)
S4655

>  <Name> (458)
Sulpiride

>  <Synonyms> (458)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (458)
Dopamine Receptor

>  <Form> (458)
Free Base

>  <CAS> (458)
15676-16-1

>  <URL> (458)
http://www.selleckchem.com/products/sulpiride.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/07282113562D

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.8953    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4669    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5254    3.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.1899    4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.4677    5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5866    4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6411    2.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2254    4.3365    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
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  1  5  1  1  0  0  0
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 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  1  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 41  1  6  0  0  0
 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (459)
1676

>  <Formula> (459)
C32H44O7

>  <MolWeight> (459)
540.68756

>  <Cat> (459)
S4646

>  <Name> (459)
Ciclesonide

>  <Synonyms> (459)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (459)
Others

>  <Form> (459)
Free Base

>  <CAS> (459)
126544-47-6

>  <URL> (459)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/07282113562D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    8.1890    3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    5.4101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0645    3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497    2.8013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5157    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8217    2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2832    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
 16  1  1  0  0  0  0
  2 10  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  2  0  0  0  0
  3  7  2  0  0  0  0
 12  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 15  1  0  0  0  0
  6  5  1  0  0  0  0
 11  8  1  0  0  0  0
 19  8  2  0  0  0  0
 18  9  2  0  0  0  0
 22  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 20 17  2  0  0  0  0
 23 17  1  0  0  0  0
 21 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (460)
1677

>  <Formula> (460)
C20H21ClFNO3S

>  <MolWeight> (460)
409.9020432

>  <Cat> (460)
S4637

>  <Name> (460)
Prasugrel Hydrochloride

>  <Synonyms> (460)
Prasugrel HCl, LY 640315

>  <Target> (460)
P2 Receptor

>  <Form> (460)
hydrochloride

>  <CAS> (460)
389574-19-0

>  <URL> (460)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/07282113562D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (461)
1685

>  <Formula> (461)
C20H23ClN2O5

>  <MolWeight> (461)
406.86002

>  <Cat> (461)
S4696

>  <Name> (461)
arbinoxaMine Maleate

>  <Synonyms> (461)
N/A

>  <Target> (461)
Histamine Receptor

>  <Form> (461)
maleate

>  <CAS> (461)
3505-38-2

>  <URL> (461)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/07282113562D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (462)
1688

>  <Formula> (462)
C14H23ClN2O

>  <MolWeight> (462)
270.79822

>  <Cat> (462)
S4667

>  <Name> (462)
Lidocaine hydrochloride

>  <Synonyms> (462)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (462)
Others

>  <Form> (462)
hydrochloride

>  <CAS> (462)
73-78-9

>  <URL> (462)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/07282113562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (463)
1689

>  <Formula> (463)
C19H27NO3

>  <MolWeight> (463)
317.42258

>  <Cat> (463)
S1789

>  <Name> (463)
Tetrabenazine (Nitoman, Xenazine)

>  <Synonyms> (463)
N/A

>  <Target> (463)
5-alpha Reductase

>  <Form> (463)
Free Base

>  <CAS> (463)
58-46-8

>  <URL> (463)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/07282113562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  6  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (464)
1690

>  <Formula> (464)
C24H40O4

>  <MolWeight> (464)
392.572

>  <Cat> (464)
S4689

>  <Name> (464)
Deoxycholic acid

>  <Synonyms> (464)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (464)
Others

>  <Form> (464)
Free Base

>  <CAS> (464)
83-44-3

>  <URL> (464)
http://www.selleckchem.com/products/deoxycholic-acid.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3104    4.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3104    2.7391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6471    4.5855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0856    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    5.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.0614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6098    2.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    5.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    2.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0529    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5963    5.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    2.0614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    1.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    3.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    3.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  9 15  3  0  0  0  0
 11 16  2  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  6  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  1  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (465)
1696

>  <Formula> (465)
C22H28O2

>  <MolWeight> (465)
324.45652

>  <Cat> (465)
S4673

>  <Name> (465)
Etonogestrel

>  <Synonyms> (465)
Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (465)
Estrogen/progestogen Receptor

>  <Form> (465)
Free Base

>  <CAS> (465)
54048-10-1

>  <URL> (465)
http://www.selleckchem.com/products/etonogestrel.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (466)
1699

>  <Formula> (466)
C26H28N2

>  <MolWeight> (466)
368.51392

>  <Cat> (466)
S4727

>  <Name> (466)
Cinnarizine

>  <Synonyms> (466)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (466)
Calcium Channel

>  <Form> (466)
Free Base

>  <CAS> (466)
298-57-7

>  <URL> (466)
http://www.selleckchem.com/products/cinnarizine.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/07282113562D

 62 67  0  0  0  0  0  0  0  0999 V2000
   23.0984    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7998    3.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7970    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6902    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2098    3.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0999    2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1900    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0930    7.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9840    3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9913    6.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9168    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9030    2.4540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.7031    2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8968    7.3036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5951    3.6465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1241    3.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6994    1.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6030    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0030    1.2417    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   27.1008    6.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6761    8.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5967    8.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9967    8.5160    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   18.8934    2.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4952    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7918    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7938    3.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3884    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4920    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3903    3.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6857    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2881    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5881    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5842    3.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1821    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808    3.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4840    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776    2.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778    3.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2808    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796    2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813    6.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    6.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    6.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    7.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    4.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    2.4222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    7.2639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    3.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    1.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2099    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    6.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262    7.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    8.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    8.4762    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
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 36 37  1  0  0  0  0
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 39 40  2  0  0  0  0
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 41 42  2  0  0  0  0
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 43 46  2  0  0  0  0
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 46 47  1  0  0  0  0
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 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 52  2  0  0  0  0
 53 55  2  0  0  0  0
 53 56  2  0  0  0  0
 53 57  1  0  0  0  0
 54 59  2  0  0  0  0
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 54 61  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 57 58  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (467)
1700

>  <Formula> (467)
C34H24N6Na4O14S4

>  <MolWeight> (467)
960.80524

>  <Cat> (467)
S4716

>  <Name> (467)
Evans Blue

>  <Synonyms> (467)
Direct Blue 53

>  <Target> (467)
GluR

>  <Form> (467)
sodium salt

>  <CAS> (467)
314-13-6

>  <URL> (467)
http://www.selleckchem.com/products/evans-blue.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/07282113562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (468)
1702

>  <Formula> (468)
C10H7NO3

>  <MolWeight> (468)
189.16748

>  <Cat> (468)
S4719

>  <Name> (468)
Kynurenic acid

>  <Synonyms> (468)
Quinurenic acid|Kynurenate

>  <Target> (468)
Others

>  <Form> (468)
Free Base

>  <CAS> (468)
492-27-3

>  <URL> (468)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/07282113562D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.3606    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (469)
1707

>  <Formula> (469)
C7H16INO2

>  <MolWeight> (469)
273.11191

>  <Cat> (469)
S4718

>  <Name> (469)
Acetylcholine iodide

>  <Synonyms> (469)
Acetylcolina

>  <Target> (469)
Others

>  <Form> (469)
iodide salt

>  <CAS> (469)
2260-50-6

>  <URL> (469)
http://www.selleckchem.com/products/acetylcholine-iodide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/07282113562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (470)
1708

>  <Formula> (470)
C10H20O

>  <MolWeight> (470)
156.2652

>  <Cat> (470)
S4714

>  <Name> (470)
(-)-Menthol

>  <Synonyms> (470)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (470)
Others

>  <Form> (470)
Free Base

>  <CAS> (470)
2216-51-5

>  <URL> (470)
http://www.selleckchem.com/products/-menthol.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (471)
1716

>  <Formula> (471)
C21H26ClN3OS

>  <MolWeight> (471)
403.96864

>  <Cat> (471)
S4731

>  <Name> (471)
Perphenazine

>  <Synonyms> (471)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (471)
Dopamine Receptor

>  <Form> (471)
Free Base

>  <CAS> (471)
58-39-9

>  <URL> (471)
http://www.selleckchem.com/products/perphenazine.html

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/07282113562D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9805    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1899    7.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7734    7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (472)
1717

>  <Formula> (472)
C28H32ClN3O8S

>  <MolWeight> (472)
606.08698

>  <Cat> (472)
S4631

>  <Name> (472)
Prochlorperazine dimaleate salt

>  <Synonyms> (472)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (472)
Dopamine Receptor

>  <Form> (472)
dimaleate

>  <CAS> (472)
30718

>  <URL> (472)
http://www.selleckchem.com/products/prochlorperazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/07282113562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (473)
1718

>  <Formula> (473)
C12H16ClN

>  <MolWeight> (473)
209.71514

>  <Cat> (473)
S4732

>  <Name> (473)
MPTP hydrochloride

>  <Synonyms> (473)
N/A

>  <Target> (473)
Dopamine Receptor

>  <Form> (473)
hydrochloride

>  <CAS> (473)
23007-85-4

>  <URL> (473)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$
S4736 Trapidil.cdx
csChFnd80/07282113562D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (474)
1724

>  <Formula> (474)
C10H15N5

>  <MolWeight> (474)
205.2596

>  <Cat> (474)
S4736

>  <Name> (474)
Trapidil

>  <Synonyms> (474)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (474)
PDGFR

>  <Form> (474)
Free Base

>  <CAS> (474)
15421-84-8

>  <URL> (474)
http://www.selleckchem.com/products/trapidil.html

$$$$
S4747 Jervine.cdx
csChFnd80/07282113562D

 36 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (475)
1725

>  <Formula> (475)
C27H39NO3

>  <MolWeight> (475)
425.60346

>  <Cat> (475)
S4747

>  <Name> (475)
Jervine

>  <Synonyms> (475)
11-Ketocyclopamine

>  <Target> (475)
Hedgehog/Smoothened

>  <Form> (475)
Free Base

>  <CAS> (475)
469-59-0

>  <URL> (475)
http://www.selleckchem.com/products/jervine.html

$$$$
S4738 Arctiin.cdx
csChFnd80/07282113562D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (476)
1728

>  <Formula> (476)
C27H34O11

>  <MolWeight> (476)
534.55226

>  <Cat> (476)
S4738

>  <Name> (476)
Arctiin

>  <Synonyms> (476)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (476)
Others

>  <Form> (476)
Free Base

>  <CAS> (476)
20362-31-6

>  <URL> (476)
http://www.selleckchem.com/products/arctiin.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/07282113562D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.5550    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (477)
1735

>  <Formula> (477)
C18H24ClN3O3

>  <MolWeight> (477)
365.85446

>  <Cat> (477)
S4748

>  <Name> (477)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (477)
N/A

>  <Target> (477)
5-HT Receptor

>  <Form> (477)
hydrochloride

>  <CAS> (477)
103639-04-9

>  <URL> (477)
http://www.selleckchem.com/products/ondansetron-hcl.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6416    2.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
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  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
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  8 15  1  0  0  0  0
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 11 16  1  0  0  0  0
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 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
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 22 24  1  0  0  0  0
  1 25  1  6  0  0  0
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  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (478)
1736

>  <Formula> (478)
C21H30O4

>  <MolWeight> (478)
346.4605

>  <Cat> (478)
S4752

>  <Name> (478)
Corticosterone

>  <Synonyms> (478)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (478)
Glucocorticoid Receptor

>  <Form> (478)
Free Base

>  <CAS> (478)
50-22-6

>  <URL> (478)
http://www.selleckchem.com/products/corticosterone.html

$$$$
S4751 Cisapride.cdx
csChFnd80/07282113562D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6442    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    4.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2794    4.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7045    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7685    7.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9847    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9833    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2016    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12  7  1  1  0  0  0
  9 13  1  0  0  0  0
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 10 14  1  0  0  0  0
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 17 20  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (479)
1737

>  <Formula> (479)
C23H31ClFN3O5

>  <MolWeight> (479)
483.9607432

>  <Cat> (479)
S4751

>  <Name> (479)
Cisapride hydrate

>  <Synonyms> (479)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (479)
5-HT Receptor

>  <Form> (479)
hydrate

>  <CAS> (479)
260779-88-2

>  <URL> (479)
http://www.selleckchem.com/products/cisapride.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/07282113562D

 30 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (480)
1738

>  <Formula> (480)
C20H28ClN3O6

>  <MolWeight> (480)
441.90582

>  <Cat> (480)
S2109

>  <Name> (480)
Imidapril HCl

>  <Synonyms> (480)
N/A

>  <Target> (480)
RAAS

>  <Form> (480)
Hydrochloride

>  <CAS> (480)
89396-94-1

>  <URL> (480)
http://www.selleckchem.com/products/imidapril-tanatril.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/07282113562D

 38 39  0  0  0  0  0  0  0  0999 V2000
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    1.4290    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   11.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8021    2.8166    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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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (481)
1740

>  <Formula> (481)
C28H30N2O8

>  <MolWeight> (481)
522.5464

>  <Cat> (481)
S3186

>  <Name> (481)
Azatadine dimaleate

>  <Synonyms> (481)
SCH10649

>  <Target> (481)
Histamine Receptor

>  <Form> (481)
Dimaleate

>  <CAS> (481)
3978-86-7

>  <URL> (481)
http://www.selleckchem.com/products/azatadine-dimaleate.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1411    2.0332    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  2  0  0  0  0
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  3  8  1  0  0  0  0
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (482)
1756

>  <Formula> (482)
C19H22ClN

>  <MolWeight> (482)
299.83768

>  <Cat> (482)
S3698

>  <Name> (482)
Nortriptyline hydrochloride

>  <Synonyms> (482)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (482)
Kv channels

>  <Form> (482)
hydrochloride

>  <CAS> (482)
894-71-3

>  <URL> (482)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/07282113562D

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 19  2  1  0  0  0  0
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 24  3  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (483)
1758

>  <Formula> (483)
C20H26ClNO3

>  <MolWeight> (483)
363.87834

>  <Cat> (483)
S3701

>  <Name> (483)
Benactyzine hydrochloride

>  <Synonyms> (483)
N/A

>  <Target> (483)
AChR

>  <Form> (483)
hydrochloride

>  <CAS> (483)
57-37-4

>  <URL> (483)
http://www.selleckchem.com/products/benactyzine-hydrochloride.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/07282113562D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (484)
1761

>  <Formula> (484)
C15H10O3

>  <MolWeight> (484)
238.2381

>  <Cat> (484)
S3634

>  <Name> (484)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (484)
N/A

>  <Target> (484)
GABAA receptors

>  <Form> (484)
free base

>  <CAS> (484)
6665-83-4

>  <URL> (484)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/07282113562D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  1  1  0  0  0
  8 31  1  6  0  0  0
 25 32  1  1  0  0  0
 16 33  1  6  0  0  0
 27 34  1  6  0  0  0
 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (485)
1763

>  <Formula> (485)
C30H52O4

>  <MolWeight> (485)
476.73148

>  <Cat> (485)
S3617

>  <Name> (485)
(20S)-Protopanaxatriol

>  <Synonyms> (485)
g-PPT, 20(S)-APPT

>  <Target> (485)
GR,ER

>  <Form> (485)
free base

>  <CAS> (485)
34080-08-5

>  <URL> (485)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3625 Tyramine.cdx
csChFnd80/07282113562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (486)
1775

>  <Formula> (486)
C8H11NO

>  <MolWeight> (486)
137.17904

>  <Cat> (486)
S3625

>  <Name> (486)
Tyramine

>  <Synonyms> (486)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (486)
Others

>  <Form> (486)
free base

>  <CAS> (486)
51-67-2

>  <URL> (486)
http://www.selleckchem.com/products/tyramine.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/07282113562D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (487)
1777

>  <Formula> (487)
C10H12N2

>  <MolWeight> (487)
160.21568

>  <Cat> (487)
S3627

>  <Name> (487)
Tryptamine

>  <Synonyms> (487)
N/A

>  <Target> (487)
5-HT receptor

>  <Form> (487)
free base

>  <CAS> (487)
61-54-1

>  <URL> (487)
http://www.selleckchem.com/products/tryptamine.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/07282113562D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (488)
1778

>  <Formula> (488)
C8H18ClNO2

>  <MolWeight> (488)
195.68702

>  <Cat> (488)
S3684

>  <Name> (488)
Methacholine chloride

>  <Synonyms> (488)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (488)
muscarinic receptor

>  <Form> (488)
chloride

>  <CAS> (488)
62-51-1

>  <URL> (488)
http://www.selleckchem.com/products/methacholine-chloride.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/07282113562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (489)
1787

>  <Formula> (489)
C11H8O3

>  <MolWeight> (489)
188.17942

>  <Cat> (489)
S3661

>  <Name> (489)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (489)
N/A

>  <Target> (489)
PKC

>  <Form> (489)
free base

>  <CAS> (489)
2348-82-5

>  <URL> (489)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/07282113562D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  1  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 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (490)
1789

>  <Formula> (490)
C30H49N9O9

>  <MolWeight> (490)
679.76496

>  <Cat> (490)
S3668

>  <Name> (490)
Thymopentin

>  <Synonyms> (490)
TP5

>  <Target> (490)
Immunology & Inflammation related

>  <Form> (490)
free base

>  <CAS> (490)
69558-55-0

>  <URL> (490)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/07282113562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    5.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751    5.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    7.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    1.5490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (491)
1794

>  <Formula> (491)
C19H22ClNO

>  <MolWeight> (491)
315.83708

>  <Cat> (491)
S3120

>  <Name> (491)
Doxepin hydrochloride

>  <Synonyms> (491)
N/A

>  <Target> (491)
CYP2D6

>  <Form> (491)
hydrochloride

>  <CAS> (491)
1229-29-4

>  <URL> (491)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/07282113562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (492)
1797

>  <Formula> (492)
C5H4N4O2

>  <MolWeight> (492)
152.11086

>  <Cat> (492)
S3693

>  <Name> (492)
2,6-Dihydroxypurine

>  <Synonyms> (492)
xanthine, Isoxanthine

>  <Target> (492)
Others

>  <Form> (492)
free base

>  <CAS> (492)
69-89-6

>  <URL> (492)
http://www.selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/07282113562D

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7224    4.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    2.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1527    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375    4.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5014    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0906    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2436    6.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014    3.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (493)
1800

>  <Formula> (493)
C25H32O2

>  <MolWeight> (493)
364.52038

>  <Cat> (493)
S3671

>  <Name> (493)
Quinestrol

>  <Synonyms> (493)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (493)
Estrogen/progestogen Receptor

>  <Form> (493)
free base

>  <CAS> (493)
152-43-2

>  <URL> (493)
http://www.selleckchem.com/products/quinestrol.html

$$$$
S3726 Selexipag.cdx
csChFnd80/07282113562D

 35 37  0  0  0  0  0  0  0  0999 V2000
   15.7696    4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    4.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7750    2.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9793    4.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1944    4.2650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4991    3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8898    5.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4096    3.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296    4.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    4.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    4.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    7.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    7.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    4.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    2.1139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 22 30  1  0  0  0  0
 14 18  1  0  0  0  0
 13 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (494)
1802

>  <Formula> (494)
C26H32N4O4S

>  <MolWeight> (494)
496.62168

>  <Cat> (494)
S3726

>  <Name> (494)
Selexipag

>  <Synonyms> (494)
NS-304, ACT-293987

>  <Target> (494)
prostacyclin IP receptor

>  <Form> (494)
free base

>  <CAS> (494)
475086-01-2

>  <URL> (494)
http://www.selleckchem.com/products/selexipag.html

$$$$
S3635 Medroxyprogesterone.cdx
csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0716    3.4967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2802    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8549    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0716    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    5.5988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6143    3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    3.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8549    5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    1.3908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4227    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9077    6.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    3.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375    8.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    7.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    2.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    4.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058    6.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    2.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 11  1  0  0  0  0
  9 16  1  6  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  6  0  0  0
 10 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 25  1  6  0  0  0
  1 26  1  1  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (495)
1806

>  <Formula> (495)
C22H32O3

>  <MolWeight> (495)
344.48768

>  <Cat> (495)
S3635

>  <Name> (495)
Medroxyprogesterone

>  <Synonyms> (495)
MP

>  <Target> (495)
progesterone receptor

>  <Form> (495)
free base

>  <CAS> (495)
520-85-4

>  <URL> (495)
http://www.selleckchem.com/products/medroxyprogesterone.html

$$$$
S3640 Methoxyphenamine (Hydrochloride).cdx
csChFnd80/07282113562D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0024    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    4.1610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (496)
1810

>  <Formula> (496)
C11H18ClNO

>  <MolWeight> (496)
215.71972

>  <Cat> (496)
S3640

>  <Name> (496)
Methoxyphenamine Hydrochloride

>  <Synonyms> (496)
2-methoxy-N-methylamphetamine Hydrochloride, OMMA Hydrochloride

>  <Target> (496)
 ¦Â-adrenergic receptor

>  <Form> (496)
hydrochloride

>  <CAS> (496)
1347292

>  <URL> (496)
http://www.selleckchem.com/products/methoxyphenamine-hydrochloride.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (497)
1816

>  <Formula> (497)
C44H49Cl2NO7

>  <MolWeight> (497)
774.76836

>  <Cat> (497)
S3727

>  <Name> (497)
Vilanterol Trifenate

>  <Synonyms> (497)
GW642444M Trifenate

>  <Target> (497)
¦Â2-adrenoceptor

>  <Form> (497)
trifenatate

>  <CAS> (497)
503070-58-4

>  <URL> (497)
http://www.selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (498)
1818

>  <Formula> (498)
C16H18N4O2

>  <MolWeight> (498)
298.33972

>  <Cat> (498)
S3656

>  <Name> (498)
Piribedil

>  <Synonyms> (498)
Trivastal, Trivastan

>  <Target> (498)
D3 receptor,adrenoceptor ¦Á2,D2 receptor

>  <Form> (498)
free base

>  <CAS> (498)
622744

>  <URL> (498)
http://www.selleckchem.com/products/piribedil.html

$$$$
S3657 Promestriene.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (499)
1819

>  <Formula> (499)
C22H32O2

>  <MolWeight> (499)
328.48828

>  <Cat> (499)
S3657

>  <Name> (499)
Promestriene

>  <Synonyms> (499)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (499)
Estrogen Receptor

>  <Form> (499)
free base

>  <CAS> (499)
39219-28-8

>  <URL> (499)
http://www.selleckchem.com/products/promestriene.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/07282113562D

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 28 29  2  0  0  0  0
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M  END
>  <Mol_ID> (500)
1821

>  <Formula> (500)
C23H31FO6

>  <MolWeight> (500)
422.4870432

>  <Cat> (500)
S3659

>  <Name> (500)
Fludrocortisone acetate

>  <Synonyms> (500)
9¦Á-fluorocortisol acetate

>  <Target> (500)
others

>  <Form> (500)
free base

>  <CAS> (500)
514-36-3

>  <URL> (500)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3663 Afloqualone.cdx
csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0865    2.8372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4998    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    4.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    0.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2323    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
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  9 16  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (501)
1822

>  <Formula> (501)
C16H14FN3O

>  <MolWeight> (501)
283.3002632

>  <Cat> (501)
S3663

>  <Name> (501)
Afloqualone

>  <Synonyms> (501)
HQ-495

>  <Target> (501)
GABAA ¦Â receptor

>  <Form> (501)
free base

>  <CAS> (501)
56287-74-2

>  <URL> (501)
http://www.selleckchem.com/products/afloqualone.html

$$$$
S3718 Leuprolide Acetate.cdx
csChFnd80/07282113562D

 91 95  0  0  0  0  0  0  0  0999 V2000
   10.7290    3.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583    2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9738    3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9409    1.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0128    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0244    4.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520    6.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9373    8.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    5.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    6.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    1.7199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4169    0.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6118   10.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7554    7.2950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5081   18.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7894   21.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3029   15.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (502)
1832

>  <Formula> (502)
C61H88N16O14

>  <MolWeight> (502)
1269.45022

>  <Cat> (502)
S3718

>  <Synonyms> (502)
Leuprorelin Acetate

>  <Target> (502)
GnRHR

>  <Form> (502)
acetate

>  <CAS> (502)
74381-53-6

>  <URL> (502)
http://www.selleckchem.com/products/leuprolide-acetate.html

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/07282113562D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    7.6650    5.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8743    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977    2.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    4.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0256    3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273    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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  6  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
>  <Mol_ID> (503)
1836

>  <Formula> (503)
C17H18ClN3O

>  <MolWeight> (503)
315.79732

>  <Cat> (503)
S3723

>  <Name> (503)
Ramosetron Hydrochloride

>  <Synonyms> (503)
YM-060

>  <Target> (503)
5-HT3 receptor

>  <Form> (503)
hydrochloride

>  <CAS> (503)
132907-72-3

>  <URL> (503)
http://www.selleckchem.com/products/ramosetron-hydrochloride.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/07282113562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.0286    4.7164    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7215    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    5.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    7.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    6.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476    6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    6.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3324    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3223    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6746    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0169    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0068    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6445    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2922    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3022    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    5.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    3.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479    3.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    4.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478    5.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    9.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    9.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    8.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    2.0715    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  1  9  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 19 26  1  0  0  0  0
 19 32  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (504)
1838

>  <Formula> (504)
C29H34BrNO2

>  <MolWeight> (504)
508.48976

>  <Cat> (504)
S3735

>  <Name> (504)
Umeclidinium bromide

>  <Synonyms> (504)
N/A

>  <Target> (504)
mAChR

>  <Form> (504)
bromide

>  <CAS> (504)
869113-09-7

>  <URL> (504)
http://www.selleckchem.com/products/umeclidinium-bromide.html

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/07282113562D

 32 32  0  0  0  0  0  0  0  0999 V2000
   10.9123    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    2.8652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5525    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    2.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7457    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5525    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    5.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9214    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7019    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9214    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1230    5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3424    4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    0.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3719    1.4169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (505)
1843

>  <Formula> (505)
C24H32ClNO6

>  <MolWeight> (505)
465.96698

>  <Cat> (505)
S3706

>  <Name> (505)
Sarpogrelate hydrochloride

>  <Synonyms> (505)
MCI-9042

>  <Target> (505)
5-HT2A, 5-HT2C, 5-HT2B

>  <Form> (505)
hydrochloride

>  <CAS> (505)
135159-51-2

>  <URL> (505)
http://www.selleckchem.com/products/sarpogrelate-hydrochloride.html

$$$$
S3716 Flibanserin.cdx
csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4263    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    5.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677    2.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120    3.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847    2.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2431    3.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6290    4.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2158    2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9873    4.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5740    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9600    3.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3731    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7189    5.7762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7589    7.5078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273    6.5479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (506)
1847

>  <Formula> (506)
C20H21F3N4O

>  <MolWeight> (506)
390.4021496

>  <Cat> (506)
S3716

>  <Name> (506)
Flibanserin

>  <Synonyms> (506)
BIMT-17, BIMT-17-BS

>  <Target> (506)
5-HT1A receptor.D4 receptor,5-HT2A receptor

>  <Form> (506)
free base

>  <CAS> (506)
167933-07-5

>  <URL> (506)
http://www.selleckchem.com/products/flibanserin.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/07282113562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (507)
1861

>  <Formula> (507)
C13H14N2R2

>  <MolWeight> (507)
198.26366

>  <Cat> (507)
S3639

>  <Name> (507)
Tacrine hydrochloride hydrate

>  <Synonyms> (507)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (507)
cholinesterase

>  <Form> (507)
hydrochloride hydrate

>  <CAS> (507)
206658-92-6

>  <URL> (507)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3664 Flupenthixol dihydrochloride.cdx
csChFnd80/07282113562D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.6533    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9279    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   26.1463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.1463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 13 26  1  0  0  0  0
 16 27  1  0  0  0  0
 12 13  2  0  0  0  0
  4 10  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (508)
1863

>  <Formula> (508)
C23H27Cl2F3N2OS

>  <MolWeight> (508)
507.4394896

>  <Cat> (508)
S3664

>  <Name> (508)
Flupenthixol dihydrochloride

>  <Synonyms> (508)
N/A

>  <Target> (508)
dopamine receptors

>  <Form> (508)
dihydrochloride

>  <CAS> (508)
51529-01-2

>  <URL> (508)
http://www.selleckchem.com/products/flupenthixol-dihydrochloride.html

$$$$
S3643 Amitraz.cdx
csChFnd80/07282113562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  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
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (509)
1870

>  <Formula> (509)
C19H23N3

>  <MolWeight> (509)
293.40602

>  <Cat> (509)
S3643

>  <Name> (509)
Amitraz

>  <Synonyms> (509)
NSC 324552

>  <Target> (509)
¦Á2 adrenergic receptor

>  <Form> (509)
free base

>  <CAS> (509)
33089-61-1

>  <URL> (509)
http://www.selleckchem.com/products/amitraz.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/07282113562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (510)
1880

>  <Formula> (510)
C11H12O5

>  <MolWeight> (510)
224.20998

>  <Cat> (510)
S3981

>  <Name> (510)
Sinapinic Acid

>  <Synonyms> (510)
Sinapic acid

>  <Target> (510)
Others

>  <Form> (510)
free base

>  <CAS> (510)
530-59-6

>  <URL> (510)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811    1.1620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (511)
1885

>  <Formula> (511)
C16H18ClNO3

>  <MolWeight> (511)
307.77202

>  <Cat> (511)
S3960

>  <Name> (511)
Higenamine hydrochloride

>  <Synonyms> (511)
Higenamine hydrochloride

>  <Target> (511)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (511)
hydrochloride

>  <CAS> (511)
11041-94-4

>  <URL> (511)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/07282113562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (512)
1890

>  <Formula> (512)
C13H13ClN2O

>  <MolWeight> (512)
248.70812

>  <Cat> (512)
S3817

>  <Name> (512)
Harmine hydrochloride

>  <Synonyms> (512)
telepathine hydrochloride

>  <Target> (512)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (512)
hydrochloride

>  <CAS> (512)
343-27-1

>  <URL> (512)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/07282113562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8657    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
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 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
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 18  3  2  0  0  0  0
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 22  5  1  0  0  0  0
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  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (513)
1891

>  <Formula> (513)
C19H20O5

>  <MolWeight> (513)
328.3591

>  <Cat> (513)
S3819

>  <Name> (513)
Decursinol angelate

>  <Synonyms> (513)
N/A

>  <Target> (513)
PKC

>  <Form> (513)
free base

>  <CAS> (513)
130848-06-5

>  <URL> (513)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/07282113562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  2  0  0  0  0
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 17 14  1  0  0  0  0
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 21 16  1  0  0  0  0
 10 22  1  0  0  0  0
  7 23  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (514)
1892

>  <Formula> (514)
C19H16ClN3O

>  <MolWeight> (514)
337.80284

>  <Cat> (514)
S3820

>  <Name> (514)
Dehydroevodiamine hydrochloride

>  <Synonyms> (514)
N/A

>  <Target> (514)
AChE

>  <Form> (514)
hydrochloride

>  <CAS> (514)
111664-82-5

>  <URL> (514)
http://www.selleckchem.com/products/dehydroevodiamine-hydrochloride.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (515)
1893

>  <Formula> (515)
C24H32O6

>  <MolWeight> (515)
416.50728

>  <Cat> (515)
S3822

>  <Name> (515)
Schisandrin A

>  <Synonyms> (515)
Deoxyschizandrin, Wuweizisu A

>  <Target> (515)
AdipoR2

>  <Form> (515)
free base

>  <CAS> (515)
61281-38-7

>  <URL> (515)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/07282113562D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 20  2  0  0  0  0
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 23 24  2  0  0  0  0
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 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
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 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (516)
1901

>  <Formula> (516)
C30H18O10

>  <MolWeight> (516)
538.45792

>  <Cat> (516)
S3833

>  <Name> (516)
Amentoflavone

>  <Synonyms> (516)
Didemethyl Ginkgetin

>  <Target> (516)
Others

>  <Form> (516)
free base

>  <CAS> (516)
1617-53-4

>  <URL> (516)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/07282113562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (517)
1903

>  <Formula> (517)
C17H26O10

>  <MolWeight> (517)
390.38234

>  <Cat> (517)
S3835

>  <Name> (517)
Loganin

>  <Synonyms> (517)
Loganoside

>  <Target> (517)
AChE,BACE1,BChE

>  <Form> (517)
free base

>  <CAS> (517)
18524-94-2

>  <URL> (517)
http://www.selleckchem.com/products/loganin.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/07282113562D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (518)
1906

>  <Formula> (518)
C27H30O10

>  <MolWeight> (518)
514.5211

>  <Cat> (518)
S3840

>  <Name> (518)
Baohuoside I

>  <Synonyms> (518)
Icariside II

>  <Target> (518)
ROS

>  <CAS> (518)
113558-15-9

>  <URL> (518)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3968 Histamine.cdx
csChFnd80/07282113562D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (519)
1911

>  <Formula> (519)
C5H9N3

>  <MolWeight> (519)
111.14506

>  <Cat> (519)
S3968

>  <Name> (519)
Histamine

>  <Synonyms> (519)
N/A

>  <Target> (519)
Histamine receptor

>  <Form> (519)
free base

>  <CAS> (519)
51-45-6

>  <URL> (519)
http://www.selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/07282113562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (520)
1912

>  <Formula> (520)
C19H17NaO6S

>  <MolWeight> (520)
396.38945

>  <Cat> (520)
S3766

>  <Name> (520)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (520)
N/A

>  <Target> (520)
CYP3A4

>  <Form> (520)
sodium salt

>  <CAS> (520)
69659-80-9

>  <URL> (520)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/07282113562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    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  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (521)
1913

>  <Formula> (521)
C21H22NO4+

>  <MolWeight> (521)
352.40368

>  <Cat> (521)
S3769

>  <Name> (521)
Palmatine

>  <Synonyms> (521)
Berbericinine, Burasaine

>  <Target> (521)
AChE,BChE 

>  <Form> (521)
free base

>  <CAS> (521)
3486-67-7

>  <URL> (521)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/07282113562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (522)
1921

>  <Formula> (522)
C19H24ClNO4

>  <MolWeight> (522)
365.85116

>  <Cat> (522)
S3758

>  <Name> (522)
Sinomenine hydrochloride

>  <Synonyms> (522)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (522)
Immunology & Inflammation

>  <Form> (522)
hydrochloride

>  <CAS> (522)
6080-33-7

>  <URL> (522)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/07282113562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (523)
1923

>  <Formula> (523)
C10H10O4

>  <MolWeight> (523)
194.184

>  <Cat> (523)
S3764

>  <Name> (523)
Isoferulic Acid

>  <Synonyms> (523)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (523)
Others

>  <Form> (523)
free base

>  <CAS> (523)
537-73-5

>  <URL> (523)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3786 Glabridin.cdx
csChFnd80/07282113562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (524)
1928

>  <Formula> (524)
C20H20O4

>  <MolWeight> (524)
324.3704

>  <Cat> (524)
S3786

>  <Name> (524)
Glabridin

>  <Synonyms> (524)
Q-100692, KB-289522, LS-176045

>  <Target> (524)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (524)
free base

>  <CAS> (524)
59870-68-7

>  <URL> (524)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/07282113562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (525)
1934

>  <Formula> (525)
C15H12O4

>  <MolWeight> (525)
256.25338

>  <Cat> (525)
S3929

>  <Name> (525)
Liquiritigenin

>  <Synonyms> (525)
4',7-Dihydroxyflavanone

>  <Target> (525)
ER¦Â,VEGF

>  <Form> (525)
free base

>  <CAS> (525)
578-86-9

>  <URL> (525)
http://www.selleckchem.com/products/liquiritigenin.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/07282113562D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (526)
1949

>  <Formula> (526)
C3H6N2O2

>  <MolWeight> (526)
102.09194

>  <Cat> (526)
S3945

>  <Name> (526)
L-Cycloserine

>  <Synonyms> (526)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (526)
3-ketodihydrosphingosine synthetase

>  <Form> (526)
free base

>  <CAS> (526)
339-72-0

>  <URL> (526)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3889 Arteether.cdx
csChFnd80/07282113562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    3.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2415    7.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    4.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    4.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    9.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (527)
1957

>  <Formula> (527)
C17H28O5

>  <MolWeight> (527)
312.40122

>  <Cat> (527)
S3889

>  <Name> (527)
Arteether

>  <Synonyms> (527)
N/A

>  <Target> (527)
Others

>  <Form> (527)
free base

>  <CAS> (527)
75887-54-6

>  <URL> (527)
http://www.selleckchem.com/products/arteether.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/07282113562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (528)
1965

>  <Formula> (528)
C10H8O4

>  <MolWeight> (528)
192.16812

>  <Cat> (528)
S3881

>  <Name> (528)
Scopoletin

>  <Synonyms> (528)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (528)
Immunology & Inflammation related

>  <Form> (528)
free base

>  <CAS> (528)
92-61-5

>  <URL> (528)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/07282113562D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 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
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (529)
1966

>  <Formula> (529)
C20H19NO5

>  <MolWeight> (529)
353.36856

>  <Cat> (529)
S3883

>  <Name> (529)
Protopine

>  <Synonyms> (529)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (529)
Calcium channel/Histamine Receptor

>  <Form> (529)
free base

>  <CAS> (529)
130-86-9

>  <URL> (529)
http://www.selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/07282113562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    2.4249    0.0000    0.0000 C   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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  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
M  END
>  <Mol_ID> (530)
1967

>  <Formula> (530)
C20H20NO4+

>  <MolWeight> (530)
338.3771

>  <Cat> (530)
S3884

>  <Name> (530)
Jatrorrhizine

>  <Synonyms> (530)
neprotin, Yatrorizine

>  <Target> (530)
AChE

>  <Form> (530)
free base

>  <CAS> (530)
3621-38-3

>  <URL> (530)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/07282113562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (531)
1968

>  <Formula> (531)
C16H18ClNO4

>  <MolWeight> (531)
323.77142

>  <Cat> (531)
S3800

>  <Name> (531)
Lycorine hydrochloride

>  <Synonyms> (531)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (531)
HCV proteases

>  <Form> (531)
hydrochloride

>  <CAS> (531)
2188-68-3

>  <URL> (531)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/07282113562D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
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 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (532)
1979

>  <Formula> (532)
C41H68O14

>  <MolWeight> (532)
784.97022

>  <Cat> (532)
S3901

>  <Name> (532)
Astragaloside IV

>  <Synonyms> (532)
AST-IV, AS-IV

>  <Target> (532)
Others

>  <Form> (532)
free base

>  <CAS> (532)
84687-43-4

>  <URL> (532)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/07282113562D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 18  2  1  0  0  0  0
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 11  6  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (533)
1997

>  <Formula> (533)
C16H22O10

>  <MolWeight> (533)
374.33988

>  <Cat> (533)
S3927

>  <Name> (533)
Swertiamarin

>  <Synonyms> (533)
Swertiamarin

>  <Target> (533)
Others

>  <Form> (533)
free base

>  <CAS> (533)
17388-39-5

>  <URL> (533)
http://www.selleckchem.com/products/swertiamarin.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/07282113562D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6388    5.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3 31  1  1  0  0  0
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 10 16  1  1  0  0  0
 10 14  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
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M  END
>  <Mol_ID> (534)
1999

>  <Formula> (534)
C24H26BrN3O3

>  <MolWeight> (534)
484.38554

>  <Cat> (534)
S4797

>  <Name> (534)
Nicergoline

>  <Synonyms> (534)
N/A

>  <Target> (534)
Androgen Receptor

>  <Form> (534)
free base

>  <CAS> (534)
27848-84-6

>  <URL> (534)
http://www.selleckchem.com/products/nicergoline.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (535)
2003

>  <Formula> (535)
C28H62Cl8N8

>  <MolWeight> (535)
794.46948

>  <Cat> (535)
S3013

>  <Name> (535)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (535)
AMD3100 

>  <Target> (535)
CXCR

>  <Form> (535)
Octahydrochloride 

>  <CAS> (535)
155148-31-5

>  <URL> (535)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Palonosetron HCl.cdx
csChFnd80/07282113562D

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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
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  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 21 22  1  0  0  0  0
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 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (536)
2011

>  <Formula> (536)
C19H25ClN2O

>  <MolWeight> (536)
332.8676

>  <Cat> (536)
S3050

>  <Name> (536)
Palonosetron HCl

>  <Synonyms> (536)
N/A 

>  <Target> (536)
5-HT Receptor

>  <Form> (536)
HCL

>  <CAS> (536)
135729-62-3

>  <URL> (536)
http://www.selleckchem.com/products/palonosetron-hcl.html

$$$$
Solifenacin succinate.cdx
csChFnd80/07282113562D

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    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
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  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 14 19  2  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (537)
2013

>  <Formula> (537)
C27H32N2O6

>  <MolWeight> (537)
480.55278

>  <Cat> (537)
S3048

>  <Name> (537)
Solifenacin succinate

>  <Synonyms> (537)
N/A

>  <Target> (537)
AChR

>  <Form> (537)
Succinate

>  <CAS> (537)
242478-38-2

>  <URL> (537)
http://www.selleckchem.com/products/solifenacin-succinate.html

$$$$
PD168393.cdx
csChFnd80/07282113562D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  2  0  0  0  0
  7 16  1  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
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (538)
2019

>  <Formula> (538)
C17H13BrN4O

>  <MolWeight> (538)
369.21532

>  <Cat> (538)
S7039

>  <Name> (538)
PD168393

>  <Synonyms> (538)
N/A

>  <Target> (538)
EGFR

>  <Form> (538)
Free Base

>  <CAS> (538)
194423-15-9

>  <URL> (538)
https://www.selleckchem.com/products/pd168393.html

$$$$
VU 0364439.cdx
csChFnd80/07282113562D

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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 20  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (539)
2020

>  <Formula> (539)
C18H13Cl2N3O3S

>  <MolWeight> (539)
422.28512

>  <Cat> (539)
S8035

>  <Name> (539)
VU 0364439

>  <Synonyms> (539)
N/A

>  <Target> (539)
GluR

>  <Form> (539)
Free Base

>  <CAS> (539)
1246086-78-1

>  <URL> (539)
https://www.selleckchem.com/products/vu-0364439.html

$$$$
SANT-1.cdx
csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.2364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (540)
2037

>  <Formula> (540)
C23H27N5

>  <MolWeight> (540)
373.49398

>  <Cat> (540)
S7092

>  <Name> (540)
SANT-1

>  <Synonyms> (540)
N/A

>  <Target> (540)
Smoothened

>  <Form> (540)
Free Base

>  <CAS> (540)
304909-07-7

>  <URL> (540)
http://www.selleckchem.com/products/sant-1.html

$$$$
Eprazinone 2HCl.cdx
csChFnd80/07282113562D

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   14.0375    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   11.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0375   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6748   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6748   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.7492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.7492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (541)
2041

>  <Formula> (541)
C24H34Cl2N2O2

>  <MolWeight> (541)
453.44496

>  <Cat> (541)
S4137

>  <Name> (541)
Eprazinone 2HCl

>  <Synonyms> (541)
N/A

>  <Target> (541)
Free Base

>  <Form> (541)
HCl

>  <CAS> (541)
10402-53-6

>  <URL> (541)
http://www.selleckchem.com/products/eprazinone-2hcl.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/07282113562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    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
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (542)
2067

>  <Formula> (542)
C17H21NO3

>  <MolWeight> (542)
287.35354

>  <Cat> (542)
S3866

>  <Name> (542)
Galanthamine

>  <Synonyms> (542)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (542)
acetylcholinesterase

>  <Form> (542)
free base

>  <CAS> (542)
357-70-0

>  <URL> (542)
http://www.selleckchem.com/products/galanthamine.html

$$$$
S3868 Harmine.cdx
csChFnd80/07282113562D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    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  2  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
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (543)
2068

>  <Formula> (543)
C13H12N2O

>  <MolWeight> (543)
212.24718

>  <Cat> (543)
S3868

>  <Name> (543)
Harmine

>  <Synonyms> (543)
telepathine

>  <Target> (543)
PPAR¦Ã,MAO-A

>  <Form> (543)
free base

>  <CAS> (543)
442-51-3

>  <URL> (543)
http://www.selleckchem.com/products/harmine.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/07282113562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3062    4.2163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5187    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    2.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    8.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750    6.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315    9.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876    6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455    0.5972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  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
M  END
>  <Mol_ID> (544)
2074

>  <Formula> (544)
C21H26ClNO4

>  <MolWeight> (544)
391.88844

>  <Cat> (544)
S3854

>  <Name> (544)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (544)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (544)
Others

>  <Form> (544)
hydrochloride

>  <CAS> (544)
6024-85-7

>  <URL> (544)
http://www.selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3856 Allantoin.cdx
csChFnd80/07282113562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (545)
2076

>  <Formula> (545)
C4H6N4O3

>  <MolWeight> (545)
158.11544

>  <Cat> (545)
S3856

>  <Name> (545)
Allantoin

>  <Synonyms> (545)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (545)
Others

>  <Form> (545)
free base

>  <CAS> (545)
97-59-6

>  <URL> (545)
http://www.selleckchem.com/products/allantoin.html

$$$$
S3903 Lycorine.cdx
csChFnd80/07282113562D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (546)
2088

>  <Formula> (546)
C16H17NO4

>  <MolWeight> (546)
287.31048

>  <Cat> (546)
S3903

>  <Name> (546)
Lycorine

>  <Synonyms> (546)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (546)
acetylcholinesterase 

>  <Form> (546)
free base

>  <CAS> (546)
476-28-8

>  <URL> (546)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/07282113562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3211    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469    0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (547)
2089

>  <Formula> (547)
C16H14O4

>  <MolWeight> (547)
270.27996

>  <Cat> (547)
S3904

>  <Name> (547)
Isoimperatorin

>  <Synonyms> (547)
N/A

>  <Target> (547)
Others

>  <Form> (547)
free base

>  <CAS> (547)
482-45-1

>  <URL> (547)
http://www.selleckchem.com/products/isoimperatorin.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/07282113562D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (548)
2093

>  <Formula> (548)
C19H15N3O

>  <MolWeight> (548)
301.3419

>  <Cat> (548)
S3816

>  <Name> (548)
Dehydroevodiamine

>  <Synonyms> (548)
DHED

>  <Target> (548)
Others

>  <Form> (548)
inner salt

>  <CAS> (548)
67909-49-3

>  <URL> (548)
http://www.selleckchem.com/products/dehydroevodiamine.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/07282113562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (549)
2106

>  <Formula> (549)
C6H6N2O2

>  <MolWeight> (549)
138.12404

>  <Cat> (549)
S4785

>  <Name> (549)
Nicotinamide N-oxide

>  <Synonyms> (549)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (549)
Others

>  <Form> (549)
free base

>  <CAS> (549)
1986-81-8

>  <URL> (549)
http://www.selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/07282113562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (550)
2109

>  <Formula> (550)
C10H12O2

>  <MolWeight> (550)
164.20108

>  <Cat> (550)
S4771

>  <Name> (550)
¦Â-thujaplicin

>  <Synonyms> (550)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (550)
Others

>  <Form> (550)
free base

>  <CAS> (550)
499-44-5

>  <URL> (550)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/07282113562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (551)
2112

>  <Formula> (551)
C10H7NO4

>  <MolWeight> (551)
205.16688

>  <Cat> (551)
S4774

>  <Name> (551)
Xanthurenic Acid

>  <Synonyms> (551)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (551)
mGlu2,mGlu3

>  <Form> (551)
free base

>  <CAS> (551)
59-00-7

>  <URL> (551)
http://www.selleckchem.com/products/xanthurenic-acid.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (552)
2113

>  <Formula> (552)
C21H30O4

>  <MolWeight> (552)
346.4605

>  <Cat> (552)
S4775

>  <Name> (552)
Cortodoxone

>  <Synonyms> (552)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (552)
Glucocorticoid Receptor

>  <Form> (552)
free base

>  <CAS> (552)
152-58-9

>  <URL> (552)
http://www.selleckchem.com/products/cortodoxone.html

$$$$
S4776 Harmaline.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (553)
2114

>  <Formula> (553)
C13H14N2O

>  <MolWeight> (553)
214.26306

>  <Cat> (553)
S4776

>  <Name> (553)
Harmaline

>  <Synonyms> (553)
Others

>  <Target> (553)
acetylcholinesterase

>  <Form> (553)
free base

>  <CAS> (553)
304-21-2

>  <URL> (553)
http://www.selleckchem.com/products/harmaline.html

$$$$
S3830 Protodioscin.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (554)
2117

>  <Formula> (554)
C51H84O22

>  <MolWeight> (554)
1049.19946

>  <Cat> (554)
S3830

>  <Name> (554)
Protodioscin

>  <Synonyms> (554)
Furostanol I

>  <Target> (554)
Androgen Receptor

>  <Form> (554)
free base

>  <CAS> (554)
55056-80-9

>  <URL> (554)
http://www.selleckchem.com/products/protodioscin.html

$$$$
S4804 1-Naphthyl acetate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (555)
2124

>  <Formula> (555)
C12H10O2

>  <MolWeight> (555)
186.2066

>  <Cat> (555)
S4804

>  <Name> (555)
1-Naphthyl acetate

>  <Synonyms> (555)
N/A

>  <Target> (555)
Others

>  <Form> (555)
free base

>  <CAS> (555)
830-81-9

>  <URL> (555)
http://www.selleckchem.com/products/1-naphthyl-acetate.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (556)
2135

>  <Formula> (556)
C76H52O46

>  <MolWeight> (556)
1701.19848

>  <Cat> (556)
S3951

>  <Name> (556)
Tannic acid

>  <Synonyms> (556)
Gallotannic acid

>  <Target> (556)
CXCR4 

>  <Form> (556)
free base

>  <CAS> (556)
1401-55-4

>  <URL> (556)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/07282113562D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (557)
2150

>  <Formula> (557)
C9H10N4O4

>  <MolWeight> (557)
238.2001

>  <Cat> (557)
S3988

>  <Name> (557)
Theophylline-7-acetic acid

>  <Synonyms> (557)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (557)
adenosine receptor

>  <Form> (557)
free base

>  <CAS> (557)
652-37-9

>  <URL> (557)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/07282113562D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (558)
2159

>  <Formula> (558)
C8H14O2S2

>  <MolWeight> (558)
206.32556

>  <Cat> (558)
S3998

>  <Name> (558)
(+)-¦Á-Lipoic acid

>  <Synonyms> (558)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (558)
Others

>  <Form> (558)
free base

>  <CAS> (558)
1200-22-2

>  <URL> (558)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4817 Atenolol.cdx
csChFnd80/07282113562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (559)
2162

>  <Formula> (559)
C14H22N2O3

>  <MolWeight> (559)
266.33608

>  <Cat> (559)
S4817

>  <Name> (559)
Atenolol

>  <Synonyms> (559)
Tenormin, Normiten, Blokium

>  <Target> (559)
¦Â1 receptor,¦Â2 receptor

>  <Form> (559)
free base

>  <CAS> (559)
29122-68-7

>  <URL> (559)
http://www.selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/07282113562D

 35 32  0  0  0  0  0  0  0  0999 V2000
   18.5444    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7568    5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5444    3.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9760    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901    5.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901    6.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    7.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7720    6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9760    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    8.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1946    9.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    7.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    8.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    4.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8379    5.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5870    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531    3.2610    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3294    5.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4484    2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902    3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3159    4.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6661    3.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4918    4.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9255    5.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7225    1.0235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   18.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    8.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  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 14  1  0  0  0  0
 14 19  1  0  0  0  0
 16 30  1  0  0  0  0
 19  1  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (560)
2163

>  <Formula> (560)
C21H37ClN4O8S

>  <MolWeight> (560)
541.05848

>  <Cat> (560)
S4838

>  <Name> (560)
Acotiamide hydrochloride

>  <Synonyms> (560)
YM-443 HCl, Z-338 HCl

>  <Target> (560)
acetylcholinesterase

>  <Form> (560)
hydrochloride trihydrate

>  <CAS> (560)
773092-05-0

>  <URL> (560)
http://www.selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S3879 kaempferide.cdx
csChFnd80/07282113562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   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    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (561)
2169

>  <Formula> (561)
C16H12O6

>  <MolWeight> (561)
300.26288

>  <Cat> (561)
S3879

>  <Name> (561)
kaempferide

>  <Synonyms> (561)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (561)
Others

>  <Form> (561)
free base

>  <CAS> (561)
491-54-3
491-54-3

>  <URL> (561)
http://selleckchem.com/products/kaempferide.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/07282113562D

 40 43  0  0  0  0  0  0  0  0999 V2000
   10.4026    3.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1617    2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    4.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7198    3.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    7.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    9.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    5.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    5.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    4.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    3.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    6.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    6.1443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9020    7.3567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2020    3.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919    6.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875    6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    9.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8469    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6174    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678    1.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7891    4.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1064    3.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1757    4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3543    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    5.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  2  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2 29  1  0  0  0  0
 25  3  1  0  0  0  0
  4 26  1  0  0  0  0
  5 35  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 22  8  1  0  0  0  0
  8 28  2  0  0  0  0
 11 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (562)
2171

>  <Formula> (562)
C31H42N6O3

>  <MolWeight> (562)
546.70358

>  <Cat> (562)
S4980

>  <Name> (562)
Anamorelin

>  <Synonyms> (562)
ONO-7643, RC-1291, ST-1291

>  <Target> (562)
Others

>  <Form> (562)
free base

>  <CAS> (562)
249921-19-5

>  <URL> (562)
http://selleckchem.com/products/anamorelin.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/07282113562D

 46 48  0  0  0  0  0  0  0  0999 V2000
    8.3932    6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    4.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    4.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    7.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    8.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263    7.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    2.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    4.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5224    4.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1427    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5215    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0003    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057   11.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    8.4533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   11.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7686    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    6.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    7.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    8.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    9.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   11.2339    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7686   11.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4182    3.4568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    2.9538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    0.1635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    1.5587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1361    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  2  0  0  0  0
  2 11  1  0  0  0  0
 12 11  1  1  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 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 28  1  0  0  0  0
 15 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (563)
2176

>  <Formula> (563)
C32H29F5N3NaO5

>  <MolWeight> (563)
653.571546

>  <Cat> (563)
S4896

>  <Name> (563)
Elagolix Sodium

>  <Synonyms> (563)
NBI-56418, ABT-620

>  <Target> (563)
Estrogen/progestogen Receptor

>  <CAS> (563)
832720-36-2

>  <URL> (563)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S5023 Nadolol.cdx
csChFnd80/07282113562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4557    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    5.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9037    7.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    3.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    5.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    8.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    1.8153    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6145    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9835    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (564)
2181

>  <Formula> (564)
C17H27NO4

>  <MolWeight> (564)
309.40058

>  <Cat> (564)
S5023

>  <Name> (564)
Nadolol

>  <Synonyms> (564)
Corgard, Solgol, Anabet

>  <Target> (564)
Androgen Receptor

>  <Form> (564)
free base

>  <CAS> (564)
42200-33-9

>  <URL> (564)
http://selleckchem.com/products/nadolol.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/07282113562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6285    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8353    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0516    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    8.4008    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    7.0402    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (565)
2183

>  <Formula> (565)
C23H30BrNO3

>  <MolWeight> (565)
448.3932

>  <Cat> (565)
S4834

>  <Name> (565)
Propantheline bromide

>  <Synonyms> (565)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (565)
AChR

>  <Form> (565)
bromide 

>  <CAS> (565)
50-34-0

>  <URL> (565)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/07282113562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7716    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    5.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0100    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (566)
2189

>  <Formula> (566)
C14H18N2O

>  <MolWeight> (566)
230.30552

>  <Cat> (566)
S4837

>  <Name> (566)
Ibudilast

>  <Synonyms> (566)
KC-404, AV411, MN166

>  <Target> (566)
PDE

>  <Form> (566)
free base

>  <CAS> (566)
50847-11-5

>  <URL> (566)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4931 Propiverine hydrochloride.cdx
csChFnd80/07282113562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.3099    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7058    3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    6.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    3.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    1.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099    2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7454    6.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 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> (567)
2193

>  <Formula> (567)
C23H30ClNO3

>  <MolWeight> (567)
403.9422

>  <Cat> (567)
S4931

>  <Name> (567)
Propiverine hydrochloride

>  <Synonyms> (567)
N/A

>  <Target> (567)
Others

>  <CAS> (567)
54556-98-8

>  <URL> (567)
http://selleckchem.com/products/propiverine-hydrochloride.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/07282113562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6401    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    5.6013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (568)
2194

>  <Formula> (568)
C10H14N4O3

>  <MolWeight> (568)
238.24316

>  <Cat> (568)
S4932

>  <Name> (568)
Proxyphylline

>  <Synonyms> (568)
Monophylline, Spasmolysin

>  <Target> (568)
Adenosine Receptor

>  <Form> (568)
free base

>  <CAS> (568)
603-00-9

>  <URL> (568)
http://selleckchem.com/products/proxyphylline.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/07282113562D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (569)
2199

>  <Formula> (569)
C21H27Cl3N2O3

>  <MolWeight> (569)
461.80968

>  <Cat> (569)
S4849

>  <Name> (569)
Levocetirizine Dihydrochloride

>  <Synonyms> (569)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (569)
Histamine Receptor

>  <Form> (569)
dihydrochloride 

>  <CAS> (569)
130018-87-0

>  <URL> (569)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4892 Phenibut.cdx
csChFnd80/07282113562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    4.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (570)
2208

>  <Formula> (570)
C10H13NO2

>  <MolWeight> (570)
179.21572

>  <Cat> (570)
S4892

>  <Name> (570)
Phenibut

>  <Synonyms> (570)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid

>  <Target> (570)
GABA Receptor

>  <Form> (570)
free base

>  <CAS> (570)
1078-21-3

>  <URL> (570)
http://selleckchem.com/products/phenibut.html

$$$$
S4839 Mosapride.cdx
csChFnd80/07282113562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    6.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4883    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    4.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    8.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    7.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502    8.4008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (571)
2223

>  <Formula> (571)
C21H25ClFN3O3

>  <MolWeight> (571)
421.8929032

>  <Cat> (571)
S4839

>  <Name> (571)
Mosapride

>  <Synonyms> (571)
N/A

>  <Target> (571)
5-HT Receptor

>  <CAS> (571)
112885-41-3

>  <URL> (571)
http://selleckchem.com/products/mosapride.html

$$$$
S4887 Nikethamide.cdx
csChFnd80/07282113562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  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
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (572)
2233

>  <Formula> (572)
C10H14N2O

>  <MolWeight> (572)
178.23096

>  <Cat> (572)
S4887

>  <Name> (572)
Nikethamide

>  <Synonyms> (572)
Corvin, Anacardone

>  <Target> (572)
Others

>  <Form> (572)
free base

>  <CAS> (572)
59-26-7

>  <URL> (572)
http://selleckchem.com/products/nikethamide.html

$$$$
S4961 3,4,5-Trimethoxycinnamic acid.cdx
csChFnd80/07282113562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4868    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
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 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
  7 14  1  0  0  0  0
 16 17  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (573)
2246

>  <Formula> (573)
C12H14O5

>  <MolWeight> (573)
238.23656

>  <Cat> (573)
S4961

>  <Name> (573)
3,4,5-Trimethoxycinnamic acid

>  <Synonyms> (573)
N/A

>  <Target> (573)
Others

>  <Form> (573)
free base

>  <CAS> (573)
90-50-6

>  <URL> (573)
http://selleckchem.com/products/trimethoxycinnamic-acid.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/07282113562D

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    9.7115    3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7104    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9215    4.1989    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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  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  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 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  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
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (574)
2252

>  <Formula> (574)
C27H31N7OS

>  <MolWeight> (574)
501.64634

>  <Cat> (574)
S4975

>  <Name> (574)
Fimasartan

>  <Synonyms> (574)
Kanarb

>  <Target> (574)
RAAS

>  <Form> (574)
free base

>  <CAS> (574)
247257-48-3

>  <URL> (574)
http://selleckchem.com/products/fimasartan.html

$$$$
S4883 Lynestrenol.cdx
csChFnd80/07282113562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0665    2.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0665    4.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8532    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3973    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973    4.6354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8532    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904    5.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    2.8869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8532    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6068    4.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2950    5.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6398    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    5.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0320    1.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    3.4779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  6  0  0  0
  2  5  1  0  0  0  0
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  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  1  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (575)
2258

>  <Formula> (575)
C20H28O

>  <MolWeight> (575)
284.43572

>  <Cat> (575)
S4883

>  <Name> (575)
Lynestrenol

>  <Synonyms> (575)
Ethinylestrenol

>  <Target> (575)
Estrogen/progestogen Receptor

>  <Form> (575)
free base

>  <CAS> (575)
52-76-6

>  <URL> (575)
http://selleckchem.com/products/lynestrenol.html

$$$$
Sodium valproate.cdx
csChFnd80/07282113562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (576)
2267

>  <Formula> (576)
C8H15NaO2

>  <MolWeight> (576)
166.19327

>  <Cat> (576)
S1168

>  <Name> (576)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (576)
N/A 

>  <Target> (576)
GABA Receptor, HDAC

>  <CAS> (576)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (576)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
Ulipristal acetate.cdx
csChFnd80/07282113562D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1708    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    4.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5131    4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    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
  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
  1 10  1  1  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
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  6  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  4 31  1  6  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (577)
2281

>  <Formula> (577)
C30H37NO4

>  <MolWeight> (577)
475.61908

>  <Cat> (577)
S3081

>  <Name> (577)
Ulipristal acetate

>  <Synonyms> (577)
CDB-2914

>  <Target> (577)
Estrogen/progestogen Receptor

>  <CAS> (577)
126784-99-4

>  <URL> (577)
http://selleckchem.com/products/ulipristal.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/07282113562D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (578)
2283

>  <Formula> (578)
C29H36O15

>  <MolWeight> (578)
624.58714

>  <Cat> (578)
S2323

>  <Name> (578)
Methyl-Hesperidin

>  <Form> (578)
free base

>  <CAS> (578)
 11013-97-1

$$$$
Propranolol HCl.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (579)
2286

>  <Formula> (579)
C16H22ClNO2

>  <MolWeight> (579)
295.80438

>  <Cat> (579)
S4076

>  <Name> (579)
Propranolol HCl

>  <Synonyms> (579)
N/A

>  <Target> (579)
Adrenergic Receptor

>  <Form> (579)
Hydrochloride

>  <CAS> (579)
318-98-9

>  <URL> (579)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
(R)-baclofen.cdx
csChFnd80/07282113562D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (580)
2295

>  <Formula> (580)
C10H12ClNO2

>  <MolWeight> (580)
213.66078

>  <Cat> (580)
S3072

>  <Name> (580)
(R)-baclofen

>  <Synonyms> (580)
N/A

>  <Target> (580)
GABA Receptor

>  <Form> (580)
Free Base

>  <CAS> (580)
69308-37-8

>  <URL> (580)
http://www.selleckchem.com/products/r-baclofen.html

$$$$
untitled.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (581)
2296

>  <Formula> (581)
C21H46NO4P

>  <MolWeight> (581)
407.568001

>  <Cat> (581)
S3056

>  <Name> (581)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (581)
N/A

>  <Target> (581)
Akt

>  <Form> (581)
Free Base

>  <CAS> (581)
58066-85-6

>  <URL> (581)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
Mozavaptan.cdx
csChFnd80/07282113562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (582)
2304

>  <Formula> (582)
C27H29N3O2

>  <MolWeight> (582)
427.53806

>  <Cat> (582)
S2920

>  <Name> (582)
Mozavaptan

>  <Synonyms> (582)
N/A

>  <Target> (582)
Others

>  <Form> (582)
Free Base

>  <CAS> (582)
137975-06-5

>  <URL> (582)
http://www.selleckchem.com/products/mozavaptan.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/07282113562D

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 22 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (583)
2305

>  <Formula> (583)
C19H22ClN5O4

>  <MolWeight> (583)
419.86208

>  <Cat> (583)
S1424

>  <Name> (583)
Prazosin HCl

>  <Synonyms> (583)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (583)
Others

>  <Form> (583)
Hydrochloride

>  <CAS> (583)
19237-84-4

>  <URL> (583)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/07282113562D

 29 30  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (584)
2308

>  <Formula> (584)
C21H31N3O5

>  <MolWeight> (584)
405.48794

>  <Cat> (584)
S2076

>  <Name> (584)
Lisinopril (Zestril)

>  <Synonyms> (584)
Prinivil

>  <Target> (584)
RAAS

>  <Form> (584)
Free Base

>  <CAS> (584)
83915-83-7

>  <URL> (584)
http://www.selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/07282113562D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (585)
2309

>  <Formula> (585)
C30H45NNaO7P

>  <MolWeight> (585)
585.644331

>  <Cat> (585)
S2095

>  <Name> (585)
Fosinopril sodium (Monopril)

>  <Synonyms> (585)
N/A

>  <Target> (585)
RAAS

>  <Form> (585)
Sodium Salt

>  <CAS> (585)
88889-14-9

>  <URL> (585)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/07282113562D

 27 31  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (586)
2310

>  <Formula> (586)
C22H26N2O2

>  <MolWeight> (586)
350.45404

>  <Cat> (586)
S2110

>  <Name> (586)
Vinpocetine (Cavinton)

>  <Synonyms> (586)
N/A

>  <Target> (586)
Sodium Channel

>  <Form> (586)
Free Base

>  <CAS> (586)
42971-09-5

>  <URL> (586)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/07282113562D

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2326

>  <Formula> (587)
C25H26Cl3N7O

>  <MolWeight> (587)
546.87924

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S8012

>  <Name> (587)
CP-945598 HCl

>  <Synonyms> (587)
N/A

>  <Target> (587)
Cannabinoid Receptor

>  <Form> (587)
Hydrochloride

>  <CAS> (587)
686347-12-6

>  <URL> (587)
http://www.selleckchem.com/products/cp-945598-hcl.html

$$$$
GW 9508.cdx
csChFnd80/07282113562D

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2327

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C22H21NO3

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347.40704

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S8014

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GW9508

>  <Synonyms> (588)
N/A

>  <Target> (588)
GPR

>  <Form> (588)
Free Base

>  <CAS> (588)
885101-89-3

>  <URL> (588)
http://www.selleckchem.com/products/gw9508.html

$$$$
Lu AA21004(vortioxetine).cdx
csChFnd80/07282113562D

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>  <Mol_ID> (589)
2330

>  <Formula> (589)
C18H23BrN2S

>  <MolWeight> (589)
379.35762

>  <Cat> (589)
S8021

>  <Name> (589)
Vortioxetine (Lu AA21004) hydrobromide

>  <Synonyms> (589)
N/A

>  <Target> (589)
5-HT Receptor

>  <Form> (589)
Hydrobromide

>  <CAS> (589)
960203-27-4

>  <URL> (589)
http://www.selleckchem.com/products/vortioxetine-lu-aa21004-hydrobromide.html

$$$$
Plerixafor.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (590)
2336

>  <Formula> (590)
C28H54N8

>  <MolWeight> (590)
502.78196

>  <Cat> (590)
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>  <Name> (590)
Plerixafor

>  <Synonyms> (590)
N/A

>  <Target> (590)
CXCR

>  <Form> (590)
Free Base

>  <CAS> (590)
110078-46-1

>  <URL> (590)
http://www.selleckchem.com/products/plerixafor.html

$$$$
NSC23766.cdx
csChFnd80/07282113562D

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   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    3.5630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    3.5630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  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
 22 26  1  0  0  0  0
 28 29  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 27 30  1  0  0  0  0
 25 27  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (591)
2337

>  <Formula> (591)
C24H38Cl3N7

>  <MolWeight> (591)
530.96442

>  <Cat> (591)
S8031

>  <Name> (591)
NSC 23766

>  <Synonyms> (591)
N/A

>  <Target> (591)
Rac

>  <Form> (591)
HCl

>  <CAS> (591)
1177865-17-6

>  <URL> (591)
http://www.selleckchem.com/products/nsc-23766.html

$$$$
Pemirolast potassium.cdx
csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8493    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    3.7345    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.2107    5.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    3.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    5.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    4.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    5.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    2.2957    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (592)
2338

>  <Formula> (592)
C10H7KN6O

>  <MolWeight> (592)
266.30048

>  <Cat> (592)
S4008

>  <Name> (592)
Pemirolast (BMY 26517) potassium

>  <Synonyms> (592)
TWT-8152

>  <Target> (592)
Histamine Receptor

>  <Form> (592)
Potassium

>  <CAS> (592)
100299-08-9

>  <URL> (592)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/07282113562D

 29 34  0  0  0  0  0  0  0  0999 V2000
    5.4665    3.5168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0842    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    4.5450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7820    2.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    4.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    4.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    6.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776    5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    3.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    0.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    8.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    6.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    7.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    1.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    8.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    7.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    9.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    9.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    4.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084    3.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (593)
2343

>  <Formula> (593)
C20H17NO6

>  <MolWeight> (593)
367.35208

>  <Cat> (593)
S7071

>  <Name> (593)
(+)-Bicuculline

>  <Synonyms> (593)
D-Bicuculline

>  <Target> (593)
GABA Receptor

>  <Form> (593)
Free Base

>  <CAS> (593)
485-49-4

>  <URL> (593)
http://www.selleckchem.com/products/bicuculline.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/07282113562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6956    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
  1 27  1  1  0  0  0
  3 28  1  1  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (594)
2351

>  <Formula> (594)
C23H27ClO7

>  <MolWeight> (594)
450.90928

>  <Cat> (594)
S8022

>  <Name> (594)
Empagliflozin (BI10773)

>  <Synonyms> (594)
N/A

>  <Target> (594)
SGLT

>  <Form> (594)
Free Base

>  <CAS> (594)
864070-44-0

>  <URL> (594)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/07282113562D

 16 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.2066    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.9897    2.6944    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (595)
2357

>  <Formula> (595)
C12H30Br2N2

>  <MolWeight> (595)
362.188

>  <Cat> (595)
S4069

>  <Name> (595)
Hexamethonium Dibromide

>  <Synonyms> (595)
N/A

>  <Target> (595)
AChR

>  <Form> (595)
Dibromide

>  <CAS> (595)
55-97-0

>  <URL> (595)
http://www.selleckchem.com/products/hexamethonium-bromide.html

$$$$
Flavoxate HCL.cdx
csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3783    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (596)
2359

>  <Formula> (596)
C24H26ClNO4

>  <MolWeight> (596)
427.92054

>  <Cat> (596)
S4027

>  <Name> (596)
Flavoxate HCl

>  <Synonyms> (596)
N/A

>  <Target> (596)
AChR

>  <Form> (596)
hydrochloride

>  <CAS> (596)
3717-88-2

>  <URL> (596)
http://www.selleckchem.com/products/flavoxate-hcl.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/07282113562D

 24 19  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (597)
2362

>  <Formula> (597)
C14H34Cl2N2O6

>  <MolWeight> (597)
397.33556

>  <Cat> (597)
S4121

>  <Name> (597)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (597)
Suxamethonium Chloride Dihydrate

>  <Target> (597)
AChR

>  <Form> (597)
Chloride

>  <CAS> (597)
6101-15-1

>  <URL> (597)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/07282113562D

 37 36  0  0  0  0  0  0  0  0999 V2000
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    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   11.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (598)
2363

>  <Formula> (598)
C24H40N2O10S

>  <MolWeight> (598)
548.6468

>  <Cat> (598)
S4127

>  <Name> (598)
Terbutaline Sulfate

>  <Synonyms> (598)
N/A

>  <Target> (598)
Adrenergic Receptor

>  <Form> (598)
Sulfate

>  <CAS> (598)
23031-32-5 

>  <URL> (598)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/07282113562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (599)
2365

>  <Formula> (599)
C19H20Br2N6O4S

>  <MolWeight> (599)
588.2729

>  <Cat> (599)
S8051

>  <Name> (599)
Macitentan

>  <Synonyms> (599)
ACT-064992

>  <Target> (599)
Endothelin Receptor

>  <Form> (599)
Free Base

>  <CAS> (599)
441798-33-0

>  <URL> (599)
https://www.selleckchem.com/products/macitentan.html

$$$$
Embelin.cdx
csChFnd80/07282113562D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (600)
2371

>  <Formula> (600)
C17H26O4

>  <MolWeight> (600)
294.38594

>  <Cat> (600)
S7025

>  <Name> (600)
Embelin

>  <Synonyms> (600)
Embelic Acid

>  <Target> (600)
IAP

>  <Form> (600)
Free Base

>  <CAS> (600)
550-24-3

>  <URL> (600)
https://www.selleckchem.com/products/embelin.html

$$$$
D-glutamine.cdx
csChFnd80/07282113562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (601)
2387

>  <Formula> (601)
C5H10N2O3

>  <MolWeight> (601)
146.1445

>  <Cat> (601)
S1893

>  <Name> (601)
D-glutamine

>  <Synonyms> (601)
N/A

>  <Target> (601)
GluR

>  <Form> (601)
Free Base

>  <CAS> (601)
5959-95-5

>  <URL> (601)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
Irsogladine.cdx
csChFnd80/07282113562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 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
    7.2662    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (602)
2388

>  <Formula> (602)
C9H7Cl2N5

>  <MolWeight> (602)
256.09138

>  <Cat> (602)
S1929

>  <Name> (602)
Irsogladine

>  <Synonyms> (602)
N/A

>  <Target> (602)
AChR,PDE

>  <Form> (602)
Free Base

>  <CAS> (602)
57381-26-7

>  <URL> (602)
http://www.selleckchem.com/products/Irsogladine-maleate.html

$$$$
Ellagic acid.cdx
csChFnd80/07282113562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (603)
2391

>  <Formula> (603)
C14H6O8

>  <MolWeight> (603)
302.19264

>  <Cat> (603)
S1327

>  <Name> (603)
Ellagic acid

>  <Synonyms> (603)
N/A

>  <Target> (603)
Topoisomerases

>  <Form> (603)
Free Base

>  <CAS> (603)
476-66-4

>  <URL> (603)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Gabapentin hcl.cdx
csChFnd80/07282113562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (604)
2392

>  <Formula> (604)
C9H18ClNO2

>  <MolWeight> (604)
207.69772

>  <Cat> (604)
S1338

>  <Name> (604)
Gabapentin Hydrochloride

>  <Synonyms> (604)
Gabarone, Neurontin

>  <Target> (604)
GABA Receptor

>  <Form> (604)
Hydrochloride

>  <CAS> (604)
60142-95-2

>  <URL> (604)
http://www.selleckchem.com/products/Gabapentin.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/07282113562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (605)
2393

>  <Formula> (605)
C17H22BrNO3

>  <MolWeight> (605)
368.26548

>  <Cat> (605)
S1339

>  <Name> (605)
Galanthamine hydrobromide

>  <Synonyms> (605)
Reminyl

>  <Target> (605)
AChR
mAChRs

>  <Form> (605)
Hydrobromide

>  <CAS> (605)
19453

>  <URL> (605)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/07282113562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (606)
2394

>  <Formula> (606)
C18H25ClN4O

>  <MolWeight> (606)
348.8703

>  <Cat> (606)
S1345

>  <Name> (606)
Granisetron HCl

>  <Synonyms> (606)
Kytril

>  <Target> (606)
5-HT Receptor

>  <Form> (606)
Hydrochloride

>  <CAS> (606)
107007-99-8

>  <URL> (606)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Ketoconazole.cdx
csChFnd80/07282113562D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 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
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (607)
2395

>  <Formula> (607)
C26H28Cl2N4O4

>  <MolWeight> (607)
531.43092

>  <Cat> (607)
S1353

>  <Name> (607)
Ketoconazole

>  <Synonyms> (607)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (607)
P450

>  <Form> (607)
Free Base

>  <CAS> (607)
65277-42-1

>  <URL> (607)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/07282113562D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2233    4.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0800    3.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9574    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    5.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    2.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0700    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8647    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    7.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    8.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    9.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0894    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035    8.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    0.4594    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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 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
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (608)
2400

>  <Formula> (608)
C20H32O5

>  <MolWeight> (608)
352.46508

>  <Cat> (608)
S3003

>  <Name> (608)
Dinoprostone

>  <Form> (608)
free base

>  <CAS> (608)
363-24-6

$$$$
Varenicline tartrate.cdx
csChFnd80/07282113562D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3846    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    2.8430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    4.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    4.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (609)
2402

>  <Formula> (609)
C17H19N3O6

>  <MolWeight> (609)
361.34926

>  <Cat> (609)
S1440

>  <Name> (609)
Varenicline tartrate

>  <Synonyms> (609)
Chantix, Champix

>  <Target> (609)
AChR

>  <Form> (609)
Tartrate

>  <CAS> (609)
375815-87-5

>  <URL> (609)
http://www.selleckchem.com/products/Varenicline-tartrate.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/07282113562D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    4.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    6.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855    6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    5.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (610)
2405

>  <Formula> (610)
C23H43N3O5

>  <MolWeight> (610)
441.60462

>  <Cat> (610)
S1506

>  <Name> (610)
Perindopril Erbumine (Aceon)

>  <Synonyms> (610)
Perindopril, Coversyl

>  <Target> (610)
RAAS

>  <Form> (610)
t-Butylamine

>  <CAS> (610)
107133-36-8

>  <URL> (610)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/07282113562D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.8479    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604    3.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604    6.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    4.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261    6.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    8.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    8.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5609    6.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    6.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    5.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    6.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    4.3053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    7.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    3.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (611)
2406

>  <Formula> (611)
C25H28N6O

>  <MolWeight> (611)
428.52942

>  <Cat> (611)
S1507

>  <Name> (611)
Irbesartan (Avapro)

>  <Synonyms> (611)
BMS-186295, SR-47436                                                                          

>  <Target> (611)
RAAS

>  <Form> (611)
Free Base

>  <CAS> (611)
138402-11-6

>  <URL> (611)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/07282113562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    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
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
  4 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (612)
2411

>  <Formula> (612)
C16H22ClN3

>  <MolWeight> (612)
291.81898

>  <Cat> (612)
S3146

>  <Name> (612)
Tripelennamine HCl

>  <Synonyms> (612)
N/A 

>  <Target> (612)
Histamine Receptor

>  <Form> (612)
HCl

>  <CAS> (612)
154-69-8

>  <URL> (612)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/07282113562D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 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 23  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (613)
2414

>  <Formula> (613)
C23H27FN4O2

>  <MolWeight> (613)
410.4844832

>  <Cat> (613)
S1615

>  <Name> (613)
Risperidone (Risperdal)

>  <Synonyms> (613)
R 64 766, Risperdal

>  <Target> (613)
5-HT Receptor

>  <Form> (613)
Free Base

>  <CAS> (613)
106266-06-2

>  <URL> (613)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/07282113562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    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
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (614)
2417

>  <Formula> (614)
C10H13NO4

>  <MolWeight> (614)
211.21452

>  <Cat> (614)
S1642

>  <Name> (614)
Methyldopa (Aldomet)

>  <Synonyms> (614)
Aldoril 

>  <Target> (614)
Others

>  <Form> (614)
Free Base

>  <CAS> (614)
555-30-6

>  <URL> (614)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/07282113562D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (615)
2420

>  <Formula> (615)
C24H30O6

>  <MolWeight> (615)
414.4914

>  <Cat> (615)
S1707

>  <Name> (615)
Eplerenone

>  <Synonyms> (615)
Inspra

>  <Target> (615)
Glucocorticoid Receptor

>  <Form> (615)
Free Base

>  <CAS> (615)
107724-20-9

>  <URL> (615)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Sodium butyrate.cdx
csChFnd80/07282113562D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (616)
2425

>  <Formula> (616)
C4H7NaO2

>  <MolWeight> (616)
110.08695

>  <Cat> (616)
S1999

>  <Name> (616)
Sodium butyrate

>  <Synonyms> (616)
Butyric acid sodium salt

>  <Target> (616)
HDAC

>  <Form> (616)
Sodium Salt

>  <CAS> (616)
156-54-7

>  <URL> (616)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/07282113562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (617)
2430

>  <Formula> (617)
C9H17NO2

>  <MolWeight> (617)
171.23678

>  <Cat> (617)
S2133

>  <Name> (617)
Gabapentin (Neurontin)

>  <Synonyms> (617)
Fanatrex, Gabarone, Neurontin

>  <Target> (617)
GABA Receptor

>  <Form> (617)
Free Base

>  <CAS> (617)
60142-96-3

>  <URL> (617)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/07282113562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  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  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (618)
2434

>  <Formula> (618)
C15H18N2O

>  <MolWeight> (618)
242.31622

>  <Cat> (618)
S2251

>  <Name> (618)
(-)-Huperzine A (HupA)

>  <Synonyms> (618)
N/A

>  <Target> (618)
AChR & GluR

>  <Form> (618)
Free Base

>  <CAS> (618)
102518-79-6

>  <URL> (618)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Donepezil HCl.cdx
csChFnd80/07282113562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (619)
2436

>  <Formula> (619)
C24H30ClNO3

>  <MolWeight> (619)
415.9529

>  <Cat> (619)
S2462

>  <Name> (619)
Donepezil HCl (Aricept)

>  <Synonyms> (619)
N/A 

>  <Target> (619)
AChR

>  <Form> (619)
Hydrochloride

>  <CAS> (619)
120011-70-3

>  <URL> (619)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/07282113562D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (620)
2437

>  <Formula> (620)
C35H38Cl2N8O4

>  <MolWeight> (620)
705.63342

>  <Cat> (620)
S2476

>  <Name> (620)
Itraconazole (Sporanox)

>  <Synonyms> (620)
Sporanox

>  <Target> (620)
P450 (e.g. CYP17)

>  <Form> (620)
Free Base

>  <CAS> (620)
84625-61-6

>  <URL> (620)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/07282113562D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (621)
2438

>  <Formula> (621)
C12H19BrN2O2

>  <MolWeight> (621)
303.19546

>  <Cat> (621)
S2490

>  <Name> (621)
Neostigmine bromide (Prostigmin)

>  <Synonyms> (621)
Prostigmin, Vagostigmin

>  <Target> (621)
AChR

>  <Form> (621)
Bromide

>  <CAS> (621)
114-80-7

>  <URL> (621)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/07282113562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (622)
2439

>  <Formula> (622)
C13H23NO7S

>  <MolWeight> (622)
337.38922

>  <Cat> (622)
S2507

>  <Name> (622)
Salbutamol sulfate (Albuterol)

>  <Synonyms> (622)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (622)
Adrenergic Receptor

>  <Form> (622)
Sulfate

>  <CAS> (622)
51022-70-9

>  <URL> (622)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
ly404039.cdx
csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3124    2.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6439    1.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4668    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.9799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    5.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    4.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    1.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  2 12  1  1  0  0  0
  1 13  1  1  0  0  0
  1 14  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  1  0  0  0
 14 18  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (623)
2442

>  <Formula> (623)
C7H9NO6S

>  <MolWeight> (623)
235.21446

>  <Cat> (623)
S6001

>  <Name> (623)
LY2140023 (LY404039)

>  <Synonyms> (623)
N/A 

>  <Target> (623)
GluR

>  <Form> (623)
Free Base

>  <CAS> (623)
635318-11-5

>  <URL> (623)
http://www.selleckchem.com/products/LY2140023(LY404039).html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/07282113562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (624)
2446

>  <Formula> (624)
C5H10N2O3

>  <MolWeight> (624)
146.1445

>  <Cat> (624)
S1749

>  <Name> (624)
L-Glutamine

>  <Synonyms> (624)
N/A

>  <Target> (624)
Others

>  <Form> (624)
Free Base

>  <CAS> (624)
56-85-9

>  <URL> (624)
http://www.selleckchem.com/products/Glutamine.html

$$$$
Ketanserin.cdx
csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   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
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (625)
2447

>  <Formula> (625)
C22H22FN3O3

>  <MolWeight> (625)
395.4267832

>  <Cat> (625)
S2232

>  <Name> (625)
Ketanserin (Vulketan Gel)

>  <Synonyms> (625)
R 41468, Vulketan Gel

>  <Target> (625)
5-HT Receptor

>  <Form> (625)
Free Base

>  <CAS> (625)
74050-98-9

>  <URL> (625)
http://www.selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
3.cdx
csChFnd80/07282113562D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.5495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7447    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6374    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6374    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0325    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7325    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8325    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7325    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2277    3.6331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0349    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2474    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37  6  1  0  0  0  0
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M  END
>  <Mol_ID> (626)
2451

>  <Formula> (626)
C26H24F4N6O

>  <MolWeight> (626)
512.5019728

>  <Cat> (626)
S2157

>  <Name> (626)
Taladegib (LY2940680)

>  <Synonyms> (626)
N/A

>  <Target> (626)
Hedgehog, Smoothened

>  <Form> (626)
Free Base

>  <CAS> (626)
1258861-20-9

>  <URL> (626)
http://www.selleckchem.com/products/ly2940680.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/07282113562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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 C   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
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 14  9  1  0  0  0  0
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 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (627)
2458

>  <Formula> (627)
C25H29Cl3N2

>  <MolWeight> (627)
463.87016

>  <Cat> (627)
S1986

>  <Name> (627)
Meclizine dihydrochloride

>  <Synonyms> (627)
N/A

>  <Target> (627)
Others

>  <Form> (627)
Dihydrochloride

>  <CAS> (627)
1104-22-9

>  <URL> (627)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4662    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 14  9  1  0  0  0  0
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 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (628)
2460

>  <Formula> (628)
C14H15Cl2NS

>  <MolWeight> (628)
300.2466

>  <Cat> (628)
S1984

>  <Name> (628)
Ticlopidine hydrochloride

>  <Synonyms> (628)
N/A

>  <Target> (628)
P2 Receptor

>  <Form> (628)
Hydrochloride

>  <CAS> (628)
53885-35-1

>  <URL> (628)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/07282113562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
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 25 20  1  0  0  0  0
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M  END
>  <Mol_ID> (629)
2461

>  <Formula> (629)
C19H23Cl2N5O

>  <MolWeight> (629)
408.32482

>  <Cat> (629)
S2582

>  <Name> (629)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (629)
N/A 

>  <Target> (629)
5-HT Receptor

>  <Form> (629)
Hydrochloride

>  <CAS> (629)
25332-39-2 

>  <URL> (629)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
S4117.cdx
csChFnd80/07282113562D

 18 16  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (630)
2502

>  <Formula> (630)
C5H15N3O8P2

>  <MolWeight> (630)
307.135422

>  <Cat> (630)
S4117

>  <Name> (630)
Histamine Phosphate

>  <Synonyms> (630)
N/A

>  <Target> (630)
Histamine Receptor

>  <Form> (630)
Free Base

>  <CAS> (630)
51-74-1

>  <URL> (630)
http://www.selleckchem.com/products/histamine-phosphate.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/07282113562D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.3931    8.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1804    6.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8070   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   12.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0159   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5454    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.5604    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.9899    3.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1411    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    4.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (631)
2510

>  <Formula> (631)
C18H23N5NaO8P

>  <MolWeight> (631)
491.367451

>  <Cat> (631)
S7858

>  <Name> (631)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (631)
dbcAMP

>  <Target> (631)
PKA

>  <Form> (631)
sodium salt

>  <CAS> (631)
16980-89-5

>  <URL> (631)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
Pyrilamine Maleate.cdx
csChFnd80/07282113562D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (632)
2512

>  <Formula> (632)
C21H27N3O5

>  <MolWeight> (632)
401.45618

>  <Cat> (632)
S4382

>  <Name> (632)
Pyrilamine maleate

>  <Synonyms> (632)
Mepyramine Maleate

>  <Target> (632)
Others

>  <Form> (632)
maleate

>  <CAS> (632)
59-33-6

>  <URL> (632)
http://www.selleckchem.com/products/pyrila

$$$$
8-Bromo-cAMP.cdx
csChFnd80/07282113562D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7109    6.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    7.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    7.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    8.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    1.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9538    2.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    2.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.7734    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.3138    1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    5.9717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
  8 24  1  0  0  0  0
 21 22  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (633)
2514

>  <Formula> (633)
C10H10BrN5NaO6P

>  <MolWeight> (633)
430.083831

>  <Cat> (633)
S7857

>  <Name> (633)
8-Bromo-cAMP

>  <Synonyms> (633)
N/A

>  <Target> (633)
PKA

>  <Form> (633)
sodium salt

>  <CAS> (633)
76939-46-3

>  <URL> (633)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/07282113562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.9077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    8.2388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9092    9.5828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  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  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 15 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 15  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  CFW  36 BOND_GSTEREO 5
M  END
>  <Mol_ID> (634)
2517

>  <Formula> (634)
C28H29Cl2N3OS

>  <MolWeight> (634)
526.52036

>  <Cat> (634)
S7779

>  <Name> (634)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (634)
N/A

>  <Target> (634)
Hedgehog/Smoothened

>  <Form> (634)
Hydrochloride

>  <CAS> (634)
912545-86-9

>  <URL> (634)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
BQ-123.cdx
csChFnd80/07282113562D

 45 48  0  0  0  0  0  0  0  0999 V2000
    6.0243    6.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    4.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367    4.2405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4491    4.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491    6.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2367    7.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6616    4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    4.9405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8740    6.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6616    7.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2055    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0284    5.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2055    6.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6616    8.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6616    2.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6891    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    7.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5648    6.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9297    4.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (635)
2520

>  <Formula> (635)
C31H42N6O7

>  <MolWeight> (635)
610.70118

>  <Cat> (635)
S7883

>  <Name> (635)
BQ-123

>  <Synonyms> (635)
N/A

>  <Target> (635)
Endothelin Receptor

>  <Form> (635)
Free Base

>  <CAS> (635)
136553-81-6

>  <URL> (635)
http://www.selleckchem.com/products/bq-123.html

$$$$
PF 04418948.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (636)
2543

>  <Formula> (636)
C23H20FNO5

>  <MolWeight> (636)
409.4070032

>  <Cat> (636)
S7211

>  <Name> (636)
PF-04418948

>  <Synonyms> (636)
N/A

>  <Target> (636)
Immunology & Inflammation related

>  <Form> (636)
Free Base

>  <CAS> (636)
1078166-57-0

>  <URL> (636)
http://www.selleckchem.com/products/pf-04418948.html

$$$$
S5120 Elemicin.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (637)
2562

>  <Formula> (637)
C12H16O3

>  <MolWeight> (637)
208.25364

>  <Cat> (637)
S5120

>  <Name> (637)
Elemicin

>  <Synonyms> (637)
3,4,5-trimethoxyallylbenzene

>  <Target> (637)
Others

>  <Form> (637)
free base

>  <CAS> (637)
487-11-6

>  <URL> (637)
http://www.selleckchem.com/products/elemicin.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (638)
2568

>  <Formula> (638)
C6H15ClN2O2

>  <MolWeight> (638)
182.6485

>  <Cat> (638)
S3953

>  <Name> (638)
L-Lysine hydrochloride

>  <Synonyms> (638)
N/A

>  <Target> (638)
Others

>  <Form> (638)
hydrochloride

>  <CAS> (638)
657-27-2

>  <URL> (638)
http://www.selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S5119 Olivetol.cdx
csChFnd80/07282113562D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (639)
2571

>  <Formula> (639)
C11H16O2

>  <MolWeight> (639)
180.24354

>  <Cat> (639)
S5119

>  <Name> (639)
Olivetol

>  <Synonyms> (639)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (639)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (639)
free base

>  <CAS> (639)
500-66-3

>  <URL> (639)
http://www.selleckchem.com/products/olivetol.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (640)
2576

>  <Formula> (640)
C19H21NO2

>  <MolWeight> (640)
295.37554

>  <Cat> (640)
S3821

>  <Name> (640)
Nuciferine

>  <Synonyms> (640)
Sanjoinine E, (-)-Nuciferine, VLT 049|

>  <Target> (640)
Others

>  <Form> (640)
free base

>  <CAS> (640)
475-83-2

>  <URL> (640)
http://www.selleckchem.com/products/nuciferine.html

$$$$
ONC212.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (641)
2578

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C24H23F3N4O

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ONC212

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>  <Target> (641)
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free base

>  <CAS> (641)
1807861-48-8

>  <URL> (641)
http://www.selleckchem.com/products/onc212.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/07282113562D

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2581

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C10H14O

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150.21756

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Carvacrol

>  <Synonyms> (642)
cymophenol

>  <Target> (642)
Others

>  <Form> (642)
free base

>  <CAS> (642)
499-75-2

>  <URL> (642)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3891 Vincamine.cdx
csChFnd80/07282113562D

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2592

>  <Formula> (643)
C21H26N2O3

>  <MolWeight> (643)
354.44274

>  <Cat> (643)
S3891

>  <Name> (643)
Vincamine

>  <Synonyms> (643)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (643)
Others

>  <Form> (643)
free base

>  <CAS> (643)
1617-90-9

>  <URL> (643)
http://www.selleckchem.com/products/vincamine.html

$$$$
PD123319.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (644)
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>  <Formula> (644)
C31H32N4O3

>  <MolWeight> (644)
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>  <Cat> (644)
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>  <Name> (644)
PD123319

>  <Synonyms> (644)
N/A

>  <Target> (644)
RAAS

>  <Form> (644)
Free Base

>  <CAS> (644)
130663-39-7

>  <URL> (644)
http://www.selleckchem.com/products/pd123319.html

$$$$
SKI II (SphK-I2).cdx
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M  END
>  <Mol_ID> (645)
2613

>  <Formula> (645)
C15H11ClN2OS

>  <MolWeight> (645)
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>  <Cat> (645)
S7176

>  <Name> (645)
SKI II

>  <Synonyms> (645)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (645)
S1P Receptor

>  <Form> (645)
Free Base

>  <CAS> (645)
312636-16-1

>  <URL> (645)
http://www.selleckchem.com/products/ski-ii.html

$$$$
purmorphamine.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (646)
2616

>  <Formula> (646)
C31H32N6O2

>  <MolWeight> (646)
520.62478

>  <Cat> (646)
S3042

>  <Name> (646)
Purmorphamine

>  <Synonyms> (646)
N/A

>  <Target> (646)
Hedgehog/Smoothened

>  <Form> (646)
Free Base

>  <CAS> (646)
483367-10-8

>  <URL> (646)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (647)
2639

>  <Formula> (647)
C26H27N5O5S2

>  <MolWeight> (647)
553.65308

>  <Cat> (647)
S7207

>  <Name> (647)
Ro 31-8220 Mesylate

>  <Synonyms> (647)
Bisindolylmaleimide IX Mesylate

>  <Target> (647)
PKC

>  <Form> (647)
Mesylate

>  <CAS> (647)
138489-18-6

>  <URL> (647)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
AZD1981.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (648)
2640

>  <Formula> (648)
C19H17ClN2O3S

>  <MolWeight> (648)
388.86788

>  <Cat> (648)
S7263

>  <Name> (648)
AZD1981

>  <Synonyms> (648)
N/A

>  <Target> (648)
GPR

>  <Form> (648)
Free Base

>  <CAS> (648)
802904-66-1

>  <URL> (648)
http://www.selleckchem.com/products/azd1981.html

$$$$
EHop-016.cdx
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   19.0549    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8778    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3084    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9160    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6165    7.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 11 14  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
  8 22  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (649)
2650

>  <Formula> (649)
C25H30N6O

>  <MolWeight> (649)
430.5453

>  <Cat> (649)
S7319

>  <Name> (649)
EHop-016

>  <Synonyms> (649)
N/A

>  <Target> (649)
Rac

>  <Form> (649)
Free Base

>  <CAS> (649)
1380432-32-5

>  <URL> (649)
http://www.selleckchem.com/products/ehop-016.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/07282113562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.2316    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0772    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    1.3815    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4818    2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    2.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    3.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 11  1  0  0  0  0
  7 13  1  6  0  0  0
M  END
>  <Mol_ID> (650)
2654

>  <Formula> (650)
C9H16ClNO2

>  <MolWeight> (650)
205.68184

>  <Cat> (650)
S4301

>  <Name> (650)
Aceclidine Hydrochloride

>  <Synonyms> (650)
N/A

>  <Target> (650)
Others

>  <Form> (650)
Hydrochloride

>  <CAS> (650)
56715-13-0

>  <URL> (650)
http://www.selleckchem.com/products/atenolol.html

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/07282113562D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3609    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    6.6870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4689    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4689    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    5.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    7.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1712    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    5.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    8.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    8.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  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  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (651)
2661

>  <Formula> (651)
C28H29NO4

>  <MolWeight> (651)
443.53416

>  <Cat> (651)
S4389

>  <Name> (651)
bephenium hydroxynaphthoate

>  <Synonyms> (651)
N/A

>  <Target> (651)
Others

>  <Form> (651)
hydroxynaphthoa

>  <CAS> (651)
3818-50-6

>  <URL> (651)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

$$$$
camylofine chlorhydrate.cdx
csChFnd80/07282113562D

 25 23  0  0  0  0  0  0  0  0999 V2000
    7.2692    6.3064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4787    7.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    6.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    6.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    8.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    6.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    4.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    7.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323    9.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    6.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    8.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    6.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    4.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    4.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    9.2309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    9.2309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (652)
2664

>  <Formula> (652)
C19H34Cl2N2O2

>  <MolWeight> (652)
393.39146

>  <Cat> (652)
S4391

>  <Name> (652)
camylofine chlorhydrate

>  <Synonyms> (652)
Camylofine Chlorhydrate

>  <Target> (652)
Others

>  <Form> (652)
chlorhydrate

>  <CAS> (652)
54-30-8

>  <URL> (652)
http://www.selleckchem.com/products/camylofin-chlorhydrate.html

$$$$
canrenoic acid, potassium salt.cdx
csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    5.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.6326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4042    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7 14  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 10 26  1  1  0  0  0
  2 27  1  1  0  0  0
  5 28  1  6  0  0  0
  1 29  1  6  0  0  0
  3 30  1  1  0  0  0
M  END
>  <Mol_ID> (653)
2665

>  <Formula> (653)
C22H29KO4

>  <MolWeight> (653)
396.56156

>  <Cat> (653)
S4392

>  <Name> (653)
Potassium Canrenoate

>  <Synonyms> (653)
Canrenoic Acid Potassium Salt

>  <Target> (653)
Others

>  <Form> (653)
Canrenoate

>  <CAS> (653)
102731

>  <URL> (653)
http://www.selleckchem.com/products/potassium-canrenoate.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/07282113562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485    4.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    5.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0366    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    0.0620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (654)
2673

>  <Formula> (654)
C19H36ClNO2

>  <MolWeight> (654)
345.94764

>  <Cat> (654)
S4373

>  <Name> (654)
DicycloMine  Hydrochloride

>  <Synonyms> (654)
Dicycloverine HCl

>  <Target> (654)
Others

>  <Form> (654)
Hydrochloride

>  <CAS> (654)
67-92-5

>  <URL> (654)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/07282113562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.4322    5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    3.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    5.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    7.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    7.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
  3 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  4  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (655)
2679

>  <Formula> (655)
C19H25ClN2

>  <MolWeight> (655)
316.8682

>  <Cat> (655)
S4377

>  <Name> (655)
IMipraMine hydrochloride

>  <Synonyms> (655)
Melipramine HCl

>  <Target> (655)
Others

>  <Form> (655)
hydrochloride

>  <CAS> (655)
113-52-0

>  <URL> (655)
http://www.selleckchem.com/products/imipramine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/07282113562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.6601    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    5.4477    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    7.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (656)
2680

>  <Formula> (656)
C14H25NO6S

>  <MolWeight> (656)
335.4164

>  <Cat> (656)
S4330

>  <Name> (656)
isoetharine mesylate

>  <Synonyms> (656)
N/A

>  <Target> (656)
Others

>  <Form> (656)
mesylate

>  <CAS> (656)
7279-75-6

>  <URL> (656)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
mepenzolate bromide.cdx
csChFnd80/07282113562D

 26 27  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
    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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2589    1.3753    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8966    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507    1.5312    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (657)
2682

>  <Formula> (657)
C21H26BrNO3

>  <MolWeight> (657)
420.34004

>  <Cat> (657)
S4375

>  <Name> (657)
mepenzolate bromide

>  <Synonyms> (657)
N/A

>  <Target> (657)
Others

>  <Form> (657)
bromide

>  <CAS> (657)
76-90-4

>  <URL> (657)
http://www.selleckchem.com/products/mepenzolate-bromide.html

$$$$
mesoridazine besylate.cdx
csChFnd80/07282113562D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2878    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5666    5.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5666    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7790    2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    5.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7790    5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1997    5.7806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8973    4.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079    6.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5021    6.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (658)
2684

>  <Formula> (658)
C27H32N2O4S3

>  <MolWeight> (658)
544.74898

>  <Cat> (658)
S4334

>  <Name> (658)
mesoridazine besylate

>  <Synonyms> (658)
N/A

>  <Target> (658)
Others

>  <Form> (658)
besylate

>  <CAS> (658)
32672-69-8

>  <URL> (658)
http://www.selleckchem.com/products/mesoridazine-besylate.html

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/07282113562D

 35 34  0  0  0  0  0  0  0  0999 V2000
    1.2712   10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    9.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    8.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    9.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3189   12.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7558    6.7341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    6.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3558    6.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4056    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1789    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    4.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209    4.2331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285    4.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189    6.3414    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
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 16 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (659)
2685

>  <Formula> (659)
C22H36N2O10S

>  <MolWeight> (659)
520.59364

>  <Cat> (659)
S4335

>  <Name> (659)
metaproterenol sulfate

>  <Synonyms> (659)
Orciprenaline Sulfate

>  <Target> (659)
Others

>  <Form> (659)
sulfate

>  <CAS> (659)
5874-97-5

>  <URL> (659)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/07282113562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6458    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    7.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9041    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1165    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  6  0  0  0
 15 22  1  6  0  0  0
M  END
>  <Mol_ID> (660)
2686

>  <Formula> (660)
C13H19NO8

>  <MolWeight> (660)
317.29186

>  <Cat> (660)
S4336

>  <Name> (660)
metaraminol bitartrate

>  <Synonyms> (660)
Metaradrine Bitartrate

>  <Target> (660)
Others

>  <Form> (660)
bitartrate

>  <CAS> (660)
33402-03-8

>  <URL> (660)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
Misoprostol.cdx
csChFnd80/07282113562D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.9987    4.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    3.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    2.6552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0122    2.8728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2311    4.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7873    6.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    4.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772    4.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7145    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7145    6.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6967    1.6176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.0289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    2.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  8 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (661)
2688

>  <Formula> (661)
C22H38O5

>  <MolWeight> (661)
382.53412

>  <Cat> (661)
S4415

>  <Name> (661)
Misoprostol

>  <Synonyms> (661)
N/A

>  <Target> (661)
Others

>  <Form> (661)
Free Base

>  <CAS> (661)
59122-46-2

>  <URL> (661)
http://www.selleckchem.com/products/misoprostol.html

$$$$
pentoxifylline.cdx
csChFnd80/07282113562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    3.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (662)
2693

>  <Formula> (662)
C13H18N4O3

>  <MolWeight> (662)
278.30702

>  <Cat> (662)
S4345

>  <Name> (662)
pentoxifylline

>  <Synonyms> (662)
N/A

>  <Target> (662)
Others

>  <Form> (662)
Free Base

>  <CAS> (662)
1677687

>  <URL> (662)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
pimozide.cdx
csChFnd80/07282113562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    6.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4592    4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0835    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1349    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3377    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3078    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.4060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (663)
2695

>  <Formula> (663)
C28H29F2N3O

>  <MolWeight> (663)
461.5461664

>  <Cat> (663)
S4358

>  <Name> (663)
pimozide

>  <Synonyms> (663)
N/A

>  <Target> (663)
Others

>  <Form> (663)
Free Base

>  <CAS> (663)
2062-78-4

>  <URL> (663)
http://www.selleckchem.com/products/pimozide.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (664)
2702

>  <Formula> (664)
C13H15ClN2

>  <MolWeight> (664)
234.7246

>  <Cat> (664)
S4357

>  <Name> (664)
tacrine hydrochlorid

>  <Synonyms> (664)
N/A

>  <Target> (664)
Others

>  <Form> (664)
hydrochlorid

>  <CAS> (664)
1684-40-8

>  <URL> (664)
http://www.selleckchem.com/products/tacrine-hcl.html

$$$$
terfenadine.cdx
csChFnd80/07282113562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
M  END
>  <Mol_ID> (665)
2703

>  <Formula> (665)
C32H41NO2

>  <MolWeight> (665)
471.67344

>  <Cat> (665)
S4353

>  <Name> (665)
terfenadine

>  <Synonyms> (665)
N/A

>  <Target> (665)
Others

>  <Form> (665)
Free Base

>  <CAS> (665)
50679-08-8

>  <URL> (665)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/07282113562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (666)
2704

>  <Formula> (666)
C21H27ClN2S2

>  <MolWeight> (666)
407.03548

>  <Cat> (666)
S5563

>  <Name> (666)
Thioridazine hydrochloride

>  <Synonyms> (666)
Aldazine, Mellaril

>  <Target> (666)
Others

>  <Form> (666)
hydrochloride 

>  <CAS> (666)
130-61-0

>  <URL> (666)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
Ebastine.cdx
csChFnd80/07282113562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (667)
2706

>  <Formula> (667)
C32H39NO2

>  <MolWeight> (667)
469.65756

>  <Cat> (667)
S4262

>  <Name> (667)
Ebastine

>  <Synonyms> (667)
N/A

>  <Target> (667)
Others

>  <Form> (667)
Free Base

>  <CAS> (667)
90729-43-4

>  <URL> (667)
http://www.selleckchem.com/products/ebastine.html

$$$$
BMS-833923 (XL139).cdx
csChFnd80/07282113562D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (668)
2708

>  <Formula> (668)
C30H27N5O

>  <MolWeight> (668)
473.56828

>  <Cat> (668)
S7138

>  <Name> (668)
BMS-833923 (XL139)

>  <Synonyms> (668)
XL139

>  <Target> (668)
Hedgehog/Smoothened

>  <Form> (668)
Free Base

>  <CAS> (668)
1059734-66-5

>  <URL> (668)
http://www.selleckchem.com/products/bms-833923.html

$$$$
trimipramine maleate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (669)
2713

>  <Formula> (669)
C24H30N2O4

>  <MolWeight> (669)
410.506

>  <Cat> (669)
S4416

>  <Name> (669)
trimipramine maleate

>  <Synonyms> (669)
N/A

>  <Target> (669)
Others

>  <Form> (669)
maleate

>  <CAS> (669)
521-78-8

>  <URL> (669)
http://www.selleckchem.com/products/trimipramine-maleate.html

$$$$
ZCL 278.cdx
csChFnd80/07282113562D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (670)
2721

>  <Formula> (670)
C21H19BrClN5O4S2

>  <MolWeight> (670)
584.89366

>  <Cat> (670)
S7293

>  <Name> (670)
ZCL 278

>  <Synonyms> (670)
N/A

>  <Target> (670)
Rho

>  <Form> (670)
Free Base

>  <CAS> (670)
587841-73-4

>  <URL> (670)
http://www.selleckchem.com/products/zcl278.html

$$$$
AdipoRon.cdx
csChFnd80/07282113562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (671)
2752

>  <Formula> (671)
C27H28N2O3

>  <MolWeight> (671)
428.52282

>  <Cat> (671)
S7365

>  <Name> (671)
Adiporon

>  <Synonyms> (671)
N/A

>  <Target> (671)
Others

>  <Form> (671)
Free Base

>  <CAS> (671)
924416-43-3

>  <URL> (671)
http://www.selleckchem.com/products/AdipoRon.html

$$$$
FLI-06.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (672)
2757

>  <Formula> (672)
C25H30N2O5

>  <MolWeight> (672)
438.5161

>  <Cat> (672)
S7399

>  <Name> (672)
FLI-06

>  <Synonyms> (672)
N/A

>  <Target> (672)
Gamma-secretase

>  <Form> (672)
Free Base

>  <CAS> (672)
313967-18-9

>  <URL> (672)
http://www.selleckchem.com/products/fli-06.html

$$$$
BTB06584.cdx
csChFnd80/07282113562D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (673)
2763

>  <Formula> (673)
C19H12ClNO6S

>  <MolWeight> (673)
417.81968

>  <Cat> (673)
S7460

>  <Name> (673)
BTB06584

>  <Synonyms> (673)
N/A

>  <Target> (673)
ATPase

>  <Form> (673)
Free Base

>  <CAS> (673)
219793-45-0

>  <URL> (673)
http://www.selleckchem.com/products/btb06584.html

$$$$
LM-3230 NH125.cdx
csChFnd80/07282113562D

 30 30  0  0  0  0  0  0  0  0999 V2000
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  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
  5  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
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 29 27  2  0  0  0  0
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M  END
>  <Mol_ID> (674)
2765

>  <Formula> (674)
C27H45IN2

>  <MolWeight> (674)
524.56407

>  <Cat> (674)
S7436

>  <Name> (674)
NH125

>  <Synonyms> (674)
N/A

>  <Target> (674)
CaMK

>  <Form> (674)
iodide

>  <CAS> (674)
278603-08-0

>  <URL> (674)
http://www.selleckchem.com/products/nh125.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (675)
2789

>  <Formula> (675)
C17H22Cl2N2O3S

>  <MolWeight> (675)
405.33918

>  <Cat> (675)
S7333

>  <Name> (675)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (675)
N/A

>  <Target> (675)
Rho

>  <Form> (675)
Free Base

>  <CAS> (675)
No

>  <URL> (675)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
PF-543 .cdx
csChFnd80/07282113562D

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   16.2900    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9585    3.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   12.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (676)
2825

>  <Formula> (676)
C27H31NO4S

>  <MolWeight> (676)
465.60434

>  <Cat> (676)
S7177

>  <Name> (676)
PF-543

>  <Synonyms> (676)
N/A

>  <Target> (676)
S1P Receptor

>  <Form> (676)
Free Base

>  <CAS> (676)
1415562-82-1

>  <URL> (676)
http://www.selleckchem.com/products/pf-543.html

$$$$
EHT 1864.cdx
csChFnd80/07282113562D

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   27.8313    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2561    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8940   10.3124    0.0000 F   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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  2  8  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 27  1  0  0  0  0
 29 32  1  0  0  0  0
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 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (677)
2830

>  <Formula> (677)
C25H29Cl2F3N2O4S

>  <MolWeight> (677)
581.4749696

>  <Cat> (677)
S7482

>  <Name> (677)
EHT 1864 2HCl

>  <Synonyms> (677)
N/A

>  <Target> (677)
Rho

>  <Form> (677)
Dihydrochloride

>  <CAS> (677)
754240-09-0

>  <URL> (677)
http://www.selleckchem.com/products/eht-1864.html

$$$$
HJC0350.cdx
csChFnd80/07282113562D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    0.0153    6.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    6.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.6755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    3.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8517    4.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <Mol_ID> (678)
2854

>  <Formula> (678)
C15H19NO2S

>  <MolWeight> (678)
277.38186

>  <Cat> (678)
S7500

>  <Name> (678)
HJC0350

>  <Synonyms> (678)
N/A

>  <Target> (678)
cAMP

>  <Form> (678)
Free Base

>  <CAS> (678)
885434-70-8

>  <URL> (678)
http://www.selleckchem.com/products/hjc0350.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6406    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4797    1.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
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 13  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (679)
2859

>  <Formula> (679)
C10H19N2O5P

>  <MolWeight> (679)
278.242021

>  <Cat> (679)
S7548

>  <Name> (679)
Rilmenidine Phosphate

>  <Synonyms> (679)
N/A

>  <Target> (679)
Others

>  <Form> (679)
Phosphate

>  <CAS> (679)
85409-38-7

>  <URL> (679)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/07282113562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (680)
2862

>  <Formula> (680)
C16H21ClIN3O4S

>  <MolWeight> (680)
513.77811

>  <Cat> (680)
S7332

>  <Name> (680)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (680)
N/A

>  <Target> (680)
Rho

>  <Form> (680)
Free Base

>  <CAS> (680)
1469337-91-4

>  <URL> (680)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
deltarasin.cdx
csChFnd80/07282113562D

 46 53  0  0  0  0  0  0  0  0999 V2000
   17.0280    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (681)
2873

>  <Formula> (681)
C40H37N5O

>  <MolWeight> (681)
603.75468

>  <Cat> (681)
S7224

>  <Name> (681)
Deltarasin

>  <Synonyms> (681)
N/A

>  <Target> (681)
PDE

>  <Form> (681)
Free Base

>  <CAS> (681)
1440898-61-2

>  <URL> (681)
http://www.selleckchem.com/products/deltarasin.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/07282113562D

 31 35  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (682)
2879

>  <Formula> (682)
C23H27FN4O3

>  <MolWeight> (682)
426.4838832

>  <Cat> (682)
S1724

>  <Name> (682)
Paliperidone

>  <Synonyms> (682)
N/A

>  <Target> (682)
Dopamine Receptor

>  <Form> (682)
Free Base

>  <CAS> (682)
144598-75-4

>  <URL> (682)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
6H05.cdx
csChFnd80/07282113562D

 36 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (683)
2882

>  <Formula> (683)
C22H31ClF3N3O4S3

>  <MolWeight> (683)
590.1424496

>  <Cat> (683)
S7330

>  <Name> (683)
6H05

>  <Synonyms> (683)
N/A

>  <Target> (683)
Rho

>  <Form> (683)
Free Base

>  <CAS> (683)
No

>  <URL> (683)
http://www.selleckchem.com/products/6h05.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/07282113562D

 23 24  0  0  0  0  0  0  0  0999 V2000
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LCZ696

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RAAS

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Sodium salt hydrate

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936623-90-4

>  <URL> (689)
http://www.selleckchem.com/products/lcz696.html

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ML141.cdx
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>  <Target> (690)
Rho

>  <Form> (690)
Free Base

>  <CAS> (690)
71203-35-5

>  <URL> (690)
http://www.selleckchem.com/products/ml141.html

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Reversine.cdx
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2951

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C21H27N7O

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S7588

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Reversine

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N/A

>  <Target> (691)
Adenosine Receptor

>  <Form> (691)
Free Base

>  <CAS> (691)
656820-32-5

>  <URL> (691)
http://www.selleckchem.com/products/reversine.html

$$$$
SU 9516.cdx
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N/A

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CDK

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Free Base

>  <CAS> (692)
377090-84-1

>  <URL> (692)
http://www.selleckchem.com/products/su9516.html

$$$$
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1609960-31-7

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http://www.selleckchem.com/products/th588.html

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BAF312 (Siponimod).cdx
csChFnd80/07282113562D

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C29H35F3N2O3

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>  <Name> (695)
BAF312 (Siponimod)

>  <Synonyms> (695)
N/A

>  <Target> (695)
S1P Receptor

>  <Form> (695)
Free Base

>  <CAS> (695)
1230487-00-9

>  <URL> (695)
http://www.selleckchem.com/products/baf312-siponimod.html

$$$$
FTI 277 HCl.cdx
csChFnd80/07282113562D

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FTI 277 HCl

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>  <Target> (696)
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>  <Form> (696)
hydrochloride salt

>  <CAS> (696)
180977-34-8

>  <URL> (696)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
Salirasib.cdx
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162520-00-5

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OX Receptor

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Free Base

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792173-99-0

>  <URL> (698)
http://www.selleckchem.com/products/sb-334867.html

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N/A

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Rho

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Free Base

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285986-88-1

>  <URL> (699)
http://www.selleckchem.com/products/ccg-1423.html

$$$$
Ro-3306.cdx
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N/A

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CDK

>  <Form> (700)
Free Base

>  <CAS> (700)
872573-93-8

>  <URL> (700)
http://www.selleckchem.com/products/ro-3306.html

$$$$
A-438079 HCl.cdx
csChFnd80/07282113562D

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A-438079 HCl

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N/A

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P2 Receptor

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Hydrochloride

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899431-18-6

>  <URL> (701)
http://www.selleckchem.com/products/a-438079-hcl.html

$$$$
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 19  7  1  0  0  0  0
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 26 27  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (702)
3061

>  <Formula> (702)
C25H28ClNO2

>  <MolWeight> (702)
409.94832

>  <Cat> (702)
S7839

>  <Name> (702)
Endoxifen HCl

>  <Synonyms> (702)
N/A

>  <Target> (702)
Estrogen/progestogen Receptor

>  <Form> (702)
Hydrochloride

>  <CAS> (702)
1032008-74-4

>  <URL> (702)
http://www.selleckchem.com/products/endoxifen-hcl.html

$$$$
ABC294640.cdx
csChFnd80/07282113562D

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 26 21  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
>  <Mol_ID> (703)
3075

>  <Formula> (703)
C23H25ClN2O

>  <MolWeight> (703)
380.9104

>  <Cat> (703)
S7174

>  <Name> (703)
ABC294640

>  <Synonyms> (703)
N/A

>  <Target> (703)
S1P Receptor

>  <Form> (703)
Free Base

>  <CAS> (703)
915385-81-8

>  <URL> (703)
http://www.selleckchem.com/products/abc294640.html

$$$$
Sotagliflozin (LX4211).cdx
csChFnd80/07282113562D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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 14  9  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (704)
3079

>  <Formula> (704)
C21H25ClO5S

>  <MolWeight> (704)
424.9382

>  <Cat> (704)
S8103

>  <Name> (704)
Sotagliflozin (LX4211)

>  <Synonyms> (704)
N/A

>  <Target> (704)
SGLT

>  <Form> (704)
Free Base

>  <CAS> (704)
1018899-04-1

>  <URL> (704)
http://www.selleckchem.com/products/sotagliflozin-lx4211.html

$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/07282113562D

 40 44  0  0  0  0  0  0  0  0999 V2000
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 39 34  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (705)
3083

>  <Formula> (705)
C29H33FN2O4

>  <MolWeight> (705)
492.5817232

>  <Cat> (705)
S8067

>  <Name> (705)
Vorapaxar (SCH 530348)

>  <Synonyms> (705)
SCH 530348, MK-5348

>  <Target> (705)
Protease-activated Receptor

>  <Form> (705)
Free Base

>  <CAS> (705)
618385-01-6

>  <URL> (705)
http://www.selleckchem.com/products/vorapaxar.html

$$$$
SKF38393.cdx
csChFnd80/07282113562D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    6.7042    5.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0825    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4466    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (706)
3084

>  <Formula> (706)
C16H18ClNO2

>  <MolWeight> (706)
291.77262

>  <Cat> (706)
S7993

>  <Name> (706)
SKF38393 HCl

>  <Synonyms> (706)
N/A

>  <Target> (706)
Dopamine Receptor

>  <Form> (706)
Hydrochloride

>  <CAS> (706)
62717-42-4

>  <URL> (706)
http://www.selleckchem.com/products/skf38393-hcl.html

$$$$
BAY 41-2272.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (707)
3093

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C20H17FN6

>  <MolWeight> (707)
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N/A

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Free Base

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256376-24-6

>  <URL> (707)
http://www.selleckchem.com/products/bay-41-2272.html

$$$$
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csChFnd80/07282113562D

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>  <Mol_ID> (708)
3098

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C20H19FN8O2

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S8135

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Riociguat (BAY 63-2521)

>  <Synonyms> (708)
N/A

>  <Target> (708)
Others

>  <Form> (708)
Free Base

>  <CAS> (708)
625115-55-1

>  <URL> (708)
http://www.selleckchem.com/products/riociguat-bay-63-2521.html

$$$$
SCH58261.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (709)
3124

>  <Formula> (709)
C18H15N7O

>  <MolWeight> (709)
345.358

>  <Cat> (709)
S8104

>  <Name> (709)
SCH58261

>  <Synonyms> (709)
N/A

>  <Target> (709)
Adenosine Receptor

>  <Form> (709)
Free Base

>  <CAS> (709)
160098-96-4

>  <URL> (709)
http://www.selleckchem.com/products/sch58261.html

$$$$
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>  <Mol_ID> (710)
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>  <Formula> (710)
C54H74F2N6O10

>  <MolWeight> (710)
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>  <Cat> (710)
S8183

>  <Name> (710)
Pimavanserin

>  <Synonyms> (710)
ACP-103

>  <Target> (710)
5-HT Receptor

>  <Form> (710)
Tartrate

>  <CAS> (710)
706782-28-7

>  <URL> (710)
http://www.selleckchem.com/products/pimavanserin.html

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/07282113562D

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3169

>  <Formula> (711)
C23H25ClN2O4S

>  <MolWeight> (711)
460.9736

>  <Cat> (711)
S8241

>  <Name> (711)
Ponesimod (ACT-128800)

>  <Synonyms> (711)
ACT-128800

>  <Target> (711)
S1P Receptor

>  <Form> (711)
Free Base

>  <CAS> (711)
854107-55-4

>  <URL> (711)
http://www.selleckchem.com/products/ponesimod-act-128800.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/07282113562D

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>  <Mol_ID> (712)
3172

>  <Formula> (712)
C27H25F3N8O2

>  <MolWeight> (712)
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>  <Cat> (712)
S7752

>  <Name> (712)
Pluripotin (SC1)

>  <Synonyms> (712)
N/A

>  <Target> (712)
ERK

>  <Form> (712)
Free Base

>  <CAS> (712)
839707-37-8

>  <URL> (712)
http://www.selleckchem.com/products/pluripotin-sc1.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/07282113562D

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M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (713)
3175

>  <Formula> (713)
C26H29NO2

>  <MolWeight> (713)
387.51396

>  <Cat> (713)
S7827

>  <Name> (713)
4-Hydroxytamoxifen

>  <Synonyms> (713)
Afimoxifene

>  <Target> (713)
Estrogen/progestogen Receptor

>  <Form> (713)
Free Base

>  <CAS> (713)
68392-35-8

>  <URL> (713)
http://www.selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

$$$$
C-DIM12.cdx
csChFnd80/07282113562D

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N/A

>  <Target> (714)
Immunology & Inflammation

>  <Form> (714)
Free Base

>  <CAS> (714)
178946-89-9

>  <URL> (714)
http://www.selleckchem.com/products/c-dim12.html

$$$$
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>  <Cat> (715)
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>  <Synonyms> (715)
N/A

>  <Target> (715)
PDE

>  <Form> (715)
Free Base

>  <CAS> (715)
1144035-53-9

>  <URL> (715)
http://www.selleckchem.com/products/pf-8380.html

$$$$
Tyloxapol.cdx
csChFnd80/07282113562D

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m
A   62
m
A   63
m
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n
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>  <Mol_ID> (716)
3200

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>  <MolWeight> (716)
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>  <Cat> (716)
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>  <Name> (716)
Tyloxapol

>  <Synonyms> (716)
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>  <Target> (716)
Others

>  <Form> (716)
Free Base

>  <CAS> (716)
25301-02-4

>  <URL> (716)
http://www.selleckchem.com/products/tyloxapol.html

$$$$
Halothane.cdx
csChFnd80/07282113562D

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>  <URL> (717)
http://www.selleckchem.com/products/halothane.html

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139180-30-6

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http://www.selleckchem.com/products/zm241385.html

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M  END
>  <Mol_ID> (722)
3218

>  <Formula> (722)
C27H34ClNO2S

>  <MolWeight> (722)
472.08236

>  <Cat> (722)
S8236

>  <Name> (722)
MK-886 (L-663,536)

>  <Synonyms> (722)
L-663536

>  <Target> (722)
Lipoxygenase

>  <Form> (722)
Free Base

>  <CAS> (722)
118414-82-7

>  <URL> (722)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/07282113562D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  1  6  2  0  0  0  0
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 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
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 12 16  1  0  0  0  0
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 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (723)
3224

>  <Formula> (723)
C11H13IN4O4

>  <MolWeight> (723)
392.14979

>  <Cat> (723)
S8314

>  <Name> (723)
5-Iodotubercidin

>  <Synonyms> (723)
NSC 113939, 5-ITu

>  <Target> (723)
Adenosine Receptor

>  <Form> (723)
Free Base

>  <CAS> (723)
24386-93-4

>  <URL> (723)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
S4675 Tiagabine.cdx
csChFnd80/07282113562D

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  3  7  2  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 13 15  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (724)
3226

>  <Formula> (724)
C20H25NO2S2

>  <MolWeight> (724)
375.548

>  <Cat> (724)
S4675

>  <Name> (724)
Tiagabine

>  <Synonyms> (724)
Gabitril, NO050328, NO328, TGB

>  <Target> (724)
GABA Receptor

>  <Form> (724)
Free Base

>  <CAS> (724)
115103-54-3

>  <URL> (724)
http://www.selleckchem.com/products/tiagabine.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/07282113562D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  1 22  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (725)
3228

>  <Formula> (725)
C17H19ClN4O

>  <MolWeight> (725)
330.81196

>  <Cat> (725)
S4694

>  <Name> (725)
Alosetron Hydrochloride

>  <Synonyms> (725)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (725)
5-HT Receptor

>  <Form> (725)
hydrochloride

>  <CAS> (725)
122852-69-1

>  <URL> (725)
http://www.selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4654 Netupitant.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (726)
3229

>  <Formula> (726)
C30H32F6N4O

>  <MolWeight> (726)
578.5916992

>  <Cat> (726)
S4654

>  <Name> (726)
Netupitant

>  <Synonyms> (726)
CID6451149, CID 6451149, CID-6451149

>  <Target> (726)
Substance P

>  <Form> (726)
Free Base

>  <CAS> (726)
290297-26-6

>  <URL> (726)
http://www.selleckchem.com/products/netupitant.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/07282113562D

 31 32  0  0  0  0  0  0  0  0999 V2000
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    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
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  8 14  1  0  0  0  0
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 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (727)
3232

>  <Formula> (727)
C29H50O2

>  <MolWeight> (727)
430.7061

>  <Cat> (727)
S4686

>  <Name> (727)
Vitamin E

>  <Synonyms> (727)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (727)
COX,VEGFR

>  <Form> (727)
Free Base

>  <CAS> (727)
21590

>  <URL> (727)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
Rivastigmine.cdx
csChFnd80/07282113562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (728)
3247

>  <Formula> (728)
C14H22N2O2

>  <MolWeight> (728)
250.33668

>  <Cat> (728)
S4687

>  <Name> (728)
Rivastigmine

>  <Synonyms> (728)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (728)
AChR

>  <Form> (728)
Free Base

>  <CAS> (728)
123441-03-2

>  <URL> (728)
http://www.selleckchem.com/products/rivastigmine.html

$$$$
SQ22536.cdx
csChFnd80/07282113562D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (729)
3254

>  <Formula> (729)
C9H11N5O

>  <MolWeight> (729)
205.21654

>  <Cat> (729)
S8283

>  <Name> (729)
SQ22536

>  <Synonyms> (729)
9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

>  <Target> (729)
cAMP

>  <Form> (729)
Free Base

>  <CAS> (729)
17318-31-9

>  <URL> (729)
http://www.selleckchem.com/products/sq22536.html

$$$$
LY333531.cdx
csChFnd80/07282113562D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    7.6161    6.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    4.7206    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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 17  9  1  0  0  0  0
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 16 22  1  0  0  0  0
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 25 17  1  0  0  0  0
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 31 30  1  0  0  0  0
 30 32  1  1  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (730)
3255

>  <Formula> (730)
C28H29ClN4O3

>  <MolWeight> (730)
505.00786

>  <Cat> (730)
S7663

>  <Name> (730)
LY333531 HCl

>  <Synonyms> (730)
Ruboxistaurin

>  <Target> (730)
PKC

>  <Form> (730)
hydrochloride

>  <CAS> (730)
169939-93-9

>  <URL> (730)
http://www.selleckchem.com/products/ly333531.html

$$$$
MK-4101.cdx
csChFnd80/07282113562D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (731)
3260

>  <Formula> (731)
C24H24F5N5O

>  <MolWeight> (731)
493.472276

>  <Cat> (731)
S8200

>  <Name> (731)
MK-4101

>  <Synonyms> (731)
N/A

>  <Target> (731)
Hedgehog/Smoothened

>  <Form> (731)
Free Base

>  <CAS> (731)
935273-79-3

>  <URL> (731)
http://www.selleckchem.com/products/mk-4101.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (732)
3263

>  <Formula> (732)
C5H8NNaO4

>  <MolWeight> (732)
169.11109

>  <Cat> (732)
S4721

>  <Name> (732)
L-Glutamic acid monosodium salt

>  <Synonyms> (732)
Monosodium glutamate|MSG

>  <Target> (732)
Others

>  <Form> (732)
sodium salt

>  <CAS> (732)
142-47-2

>  <URL> (732)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
ATI-2341.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (733)
3267

>  <Formula> (733)
C104H178N26O25S2

>  <MolWeight> (733)
2256.81532

>  <Cat> (733)
S8309

>  <Name> (733)
ATI-2341

>  <Synonyms> (733)
N/A

>  <Target> (733)
CXCR

>  <Form> (733)
Free Base

>  <CAS> (733)
1337878-62-2

>  <URL> (733)
http://www.selleckchem.com/products/ati-2341.html

$$$$
ZK756326.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (734)
3282

>  <Formula> (734)
C21H30Cl2N2O3

>  <MolWeight> (734)
429.3805

>  <Cat> (734)
S8324

>  <Name> (734)
ZK756326 2HCl

>  <Synonyms> (734)
N/A

>  <Target> (734)
CXCR

>  <Form> (734)
Dihydrochloride

>  <CAS> (734)
874911-96-3

>  <URL> (734)
http://www.selleckchem.com/products/zk756326.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/07282113562D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (735)
3286

>  <Formula> (735)
C4H9NO2

>  <MolWeight> (735)
103.11976

>  <Cat> (735)
S4700

>  <Name> (735)
4-Aminobutyric acid

>  <Synonyms> (735)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (735)
GABA Receptor

>  <Form> (735)
Free Base

>  <CAS> (735)
20791

>  <URL> (735)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4703 Choline bitartrate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (736)
3288

>  <Formula> (736)
C9H19NO7

>  <MolWeight> (736)
253.24966

>  <Cat> (736)
S4703

>  <Name> (736)
Choline bitartrate

>  <Synonyms> (736)
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <Target> (736)
Others

>  <Form> (736)
tartrate

>  <CAS> (736)
87-67-2

>  <URL> (736)
http://www.selleckchem.com/products/choline-bitartrate.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/07282113562D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (737)
3290

>  <Formula> (737)
C26H40O5

>  <MolWeight> (737)
432.5928

>  <Cat> (737)
S4709

>  <Name> (737)
Latanoprost

>  <Synonyms> (737)
Xalatan, PhXA41, PHXA-41

>  <Target> (737)
GPR

>  <Form> (737)
Free Base

>  <CAS> (737)
130209-82-4

>  <URL> (737)
http://www.selleckchem.com/products/latanoprost.html

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GGTI 298 TFA salt

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N/A

>  <Target> (738)
Transferase

>  <Form> (738)
trifluoroacetat

>  <CAS> (738)
1217457-86-7

>  <URL> (738)
http://www.selleckchem.com/products/ggti-298.html

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3307

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C28H31NO5

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461.54944

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S8345

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ONO-7300243

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ONO 7300243, ONO7300243

>  <Target> (739)
LPA Receptor

>  <Form> (739)
Free Base

>  <CAS> (739)
638132-34-0

>  <URL> (739)
http://www.selleckchem.com/products/ono-7300243.html

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3308

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C26H26ClN2NaO3S2

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537.06901

>  <Cat> (740)
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MK571

>  <Synonyms> (740)
L-660711, L660711, MK-571, MK 571

>  <Target> (740)
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Free Base

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115103-85-0

>  <URL> (740)
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M  END
>  <Mol_ID> (741)
3309

>  <Formula> (741)
C25H25F3N2O2

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442.4734096

>  <Cat> (741)
S8372

>  <Name> (741)
AZD9496

>  <Synonyms> (741)
N/A

>  <Target> (741)
Estrogen/progestogen Receptor

>  <Form> (741)
Free Base

>  <CAS> (741)
1639042-08-2

>  <URL> (741)
http://www.selleckchem.com/products/azd9496.html

$$$$
ML-7.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (742)
3326

>  <Formula> (742)
C15H18ClIN2O2S

>  <MolWeight> (742)
452.73809

>  <Cat> (742)
S8388

>  <Name> (742)
ML-7 HCl

>  <Synonyms> (742)
N/A

>  <Target> (742)
Others

>  <Form> (742)
hydrochloride

>  <CAS> (742)
110448-33-4

>  <URL> (742)
http://www.selleckchem.com/products/ml-7.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (743)
3349

>  <Formula> (743)
C10H9NaO4

>  <MolWeight> (743)
216.16583

>  <Cat> (743)
S4740

>  <Name> (743)
Sodium ferulate

>  <Synonyms> (743)
Ferulic acid sodium salt

>  <Target> (743)
Thrombin

>  <Form> (743)
Sodium salt

>  <CAS> (743)
24276-84-4

>  <URL> (743)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

$$$$
TAK-063.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (744)
3358

>  <Formula> (744)
C23H17FN6O2

>  <MolWeight> (744)
428.4184832

>  <Cat> (744)
S8459

>  <Name> (744)
TAK-063

>  <Synonyms> (744)
Balipodect

>  <Target> (744)
PDE

>  <Form> (744)
Free Base

>  <CAS> (744)
1238697-26-1

>  <URL> (744)
http://www.selleckchem.com/products/tak-063.html

$$$$
AMD3465.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (745)
3375

>  <Formula> (745)
C24H44Br6N6

>  <MolWeight> (745)
896.07036

>  <Cat> (745)
S2879

>  <Name> (745)
AMD3465 hexahydrobromide

>  <Synonyms> (745)
N/A

>  <Target> (745)
CXCR

>  <Form> (745)
HBr

>  <CAS> (745)
185991-07-5, 185991-24-6 (free base)

>  <URL> (745)
http://www.selleckchem.com/products/amd3465.html

$$$$
JTE-013.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (749)
3422

>  <Formula> (749)
C35H56N10O15

>  <MolWeight> (749)
856.87714

>  <Cat> (749)
S8501

>  <Name> (749)
DAPTA

>  <Synonyms> (749)
D-Ala-peptide T-amide, peptide T

>  <Target> (749)
gp120 Bal-CCR5,CM235-CCR5

>  <Form> (749)
free base

>  <CAS> (749)
106362-34-9

>  <URL> (749)
http://www.selleckchem.com/products/dapta.html

$$$$
ARS-853.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (750)
3426

>  <Formula> (750)
C22H29ClN4O3

>  <MolWeight> (750)
432.94366

>  <Cat> (750)
S8156

>  <Name> (750)
ARS-853 (ARS853)

>  <Synonyms> (750)
N/A

>  <Target> (750)
K-Ras(G12C)

>  <Form> (750)
free base

>  <CAS> (750)
1629268-00-3

>  <URL> (750)
http://www.selleckchem.com/products/ars-853.html

$$$$
CRT0066101.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (751)
3428

>  <Formula> (751)
C18H24Cl2N6O

>  <MolWeight> (751)
411.32876

>  <Cat> (751)
S8366

>  <Name> (751)
CRT0066101

>  <Synonyms> (751)
N/A

>  <Target> (751)
PKD1,PKD3,PKD2

>  <Form> (751)
dihydrochloride 

>  <CAS> (751)
1883545-60-5

>  <URL> (751)
http://www.selleckchem.com/products/crt0066101.html

$$$$
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csChFnd80/07282113562D

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>  <Mol_ID> (752)
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>  <Formula> (752)
C33H27NO8

>  <MolWeight> (752)
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>  <Cat> (752)
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>  <Name> (752)
A-317491

>  <Synonyms> (752)
N/A

>  <Target> (752)
 P2X2/3,P2X3

>  <Form> (752)
free base

>  <CAS> (752)
475205-49-3 

>  <URL> (752)
http://www.selleckchem.com/products/a-317491.html

$$$$
8-OH-DPAT (8-Hydroxy-DPAT).cdx
csChFnd80/07282113562D

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>  <Mol_ID> (753)
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>  <Formula> (753)
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>  <MolWeight> (753)
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>  <Cat> (753)
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>  <Name> (753)
8-OH-DPAT (8-Hydroxy-DPAT)

>  <Synonyms> (753)
N/A

>  <Target> (753)
5-HT1A

>  <Form> (753)
free base

>  <CAS> (753)
1693758-51-8

>  <URL> (753)
http://www.selleckchem.com/products/8-oh-dpat-8-hydroxy-dpat.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/07282113562D

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hSGLT2

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hydrate 

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1201913-82-7

>  <URL> (754)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

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human H3 receptor,mouse H3 receptor,rat H3 r

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free base

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862896-30-8

>  <URL> (755)
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NCT-503

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>  <Target> (756)
PHGDH

>  <Form> (756)
free base

>  <CAS> (756)
1916571-90-8

>  <URL> (756)
http://www.selleckchem.com/products/nct-503.html

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csChFnd80/07282113562D

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SGLT2 

>  <Form> (757)
free base

>  <CAS> (757)
761423-87-4

>  <URL> (757)
http://www.selleckchem.com/products/ipragliflozin-asp-1941.html

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M  END
>  <Mol_ID> (758)
3488

>  <Formula> (758)
C16H12FN5O

>  <MolWeight> (758)
309.2977832

>  <Cat> (758)
S8575

>  <Name> (758)
A2AR antagonist 1

>  <Synonyms> (758)
N/A

>  <Target> (758)
A2AR,A1R

>  <Form> (758)
free base

>  <CAS> (758)
443103-97-7

>  <URL> (758)
http://www.selleckchem.com/products/a2ar-antagonist-1.html

$$$$
CCG-203971.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (759)
3493

>  <Formula> (759)
C23H21ClN2O3

>  <MolWeight> (759)
408.87744

>  <Cat> (759)
S8469

>  <Name> (759)
CCG-203971

>  <Synonyms> (759)
N/A

>  <Target> (759)
SRE.L

>  <Form> (759)
free base

>  <CAS> (759)
1443437-74-8

>  <URL> (759)
http://www.selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (760)
3494

>  <Formula> (760)
C14H21NO3S

>  <MolWeight> (760)
283.38644

>  <Cat> (760)
S8640

>  <Name> (760)
Reparixin (Repertaxin)

>  <Synonyms> (760)
N/A

>  <Target> (760)
CXCR1,CXCR2,CXCL8

>  <Form> (760)
free base

>  <CAS> (760)
266359-83-5

>  <URL> (760)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (761)
3501

>  <Formula> (761)
C19H23Cl2N5O2

>  <MolWeight> (761)
424.32422

>  <Cat> (761)
S3662

>  <Name> (761)
Pirenzepine dihydrochloride

>  <Synonyms> (761)
N/A

>  <Target> (761)
AChR

>  <Form> (761)
dihydrochloride

>  <CAS> (761)
29868-97-1

>  <URL> (761)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/07282113562D

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M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (762)
3503

>  <Formula> (762)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (762)
864.2865126

>  <Cat> (762)
S3737

>  <Name> (762)
Cangrelor Tetrasodium

>  <Synonyms> (762)
AR-C69931MX

>  <Target> (762)
P2Y12 receptor

>  <Form> (762)
tetrasodium salt

>  <CAS> (762)
163706-36-3

>  <URL> (762)
http://www.selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/07282113562D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.5408    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    1.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    3.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4626    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0722    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3674    2.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0519    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0192    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641    8.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8626    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5626    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5626    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
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 16  3  1  0  0  0  0
 22  4  1  0  0  0  0
  5  4  2  0  0  0  0
 23  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
 17  7  1  0  0  0  0
  7 15  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 12  2  0  0  0  0
 15 10  1  0  0  0  0
 14 11  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 25 16  1  0  0  0  0
 21 17  1  0  0  0  0
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 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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  6 30  1  0  0  0  0
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  6 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (763)
3504

>  <Formula> (763)
C28H37N3O3

>  <MolWeight> (763)
463.61168

>  <Cat> (763)
S3721

>  <Name> (763)
Bilastine

>  <Synonyms> (763)
N/A

>  <Target> (763)
H1 receptor

>  <Form> (763)
free base

>  <CAS> (763)
202189-78-4

>  <URL> (763)
http://www.selleckchem.com/products/bilastine.html

$$$$
S3738 Travoprost.cdx
csChFnd80/07282113562D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.6979    7.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2386    6.3818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5798    8.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0367    8.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    6.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0490    5.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    7.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041    9.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    7.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6661    2.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    3.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3680   10.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339    3.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067   11.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6386    2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4271    4.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   12.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   10.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217    4.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3604   12.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6248    3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8400    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3843   11.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6752   14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9780    1.9494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6947    0.3288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
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  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
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 11 13  1  0  0  0  0
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 20 22  2  0  0  0  0
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 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (764)
3510

>  <Formula> (764)
C26H35F3O6

>  <MolWeight> (764)
500.5477096

>  <Cat> (764)
S3738

>  <Name> (764)
Travoprost

>  <Synonyms> (764)
Travoprostum

>  <Target> (764)
 Prostaglandin F receptor

>  <Form> (764)
free base

>  <CAS> (764)
157283-68-6

>  <URL> (764)
http://www.selleckchem.com/products/travoprost.html

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/07282113562D

 12 10  0  0  0  0  0  0  0  0999 V2000
    7.2632    1.3510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4523    2.0503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.6149    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1701    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    1.2993    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
A   12
?0.5Ca2+?
M  END
>  <Mol_ID> (765)
3514

>  <Formula> (765)
C5H10NO4RS-

>  <MolWeight> (765)
180.2022

>  <Cat> (765)
S3748

>  <Name> (765)
Acamprosate CalciuM

>  <Synonyms> (765)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate

>  <Target> (765)
GABA Receptor

>  <Form> (765)
calcium salt

>  <CAS> (765)
77337-73-6

>  <URL> (765)
http://www.selleckchem.com/products/acamprosate-calcium.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/07282113562D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (766)
3551

>  <Formula> (766)
C3H9NO3S

>  <MolWeight> (766)
139.17346

>  <Cat> (766)
S5131

>  <Name> (766)
Homotaurine

>  <Synonyms> (766)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (766)
GABA receptor

>  <Form> (766)
free base

>  <CAS> (766)
3687-18-1

>  <URL> (766)
http://www.selleckchem.com/products/homotaurine.html

$$$$
UNC0642.cdx
csChFnd80/07282113562D

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 29 30  1  0  0  0  0
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  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (767)
3597

>  <Formula> (767)
C29H44F2N6O2

>  <MolWeight> (767)
546.6954664

>  <Cat> (767)
S7230

>  <Name> (767)
UNC0642

>  <Synonyms> (767)
N/A

>  <Target> (767)
G9a,GLP

>  <Form> (767)
free base

>  <CAS> (767)
1481677-78-4

>  <URL> (767)
http://www.selleckchem.com/products/unc0642.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/07282113562D

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    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 10 16  1  0  0  0  0
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 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (768)
3604

>  <Formula> (768)
C27H33NO10S

>  <MolWeight> (768)
563.61662

>  <Cat> (768)
S5049

>  <Name> (768)
Thiocolchicoside

>  <Synonyms> (768)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (768)
GABA Receptor

>  <CAS> (768)
602-41-5

>  <URL> (768)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
GDC-0810.cdx
csChFnd80/07282113562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5792    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4290    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    8.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    8.4000    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 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 11  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 25  2  0  0  0  0
 13 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 13  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (769)
3636

>  <Formula> (769)
C26H20ClFN2O2

>  <MolWeight> (769)
446.9006032

>  <Cat> (769)
S7855

>  <Name> (769)
Brilanestrant (GDC-0810, ARN-810)

>  <Synonyms> (769)
N/A

>  <Target> (769)
Estrogen/progestogen Receptor

>  <Form> (769)
free base

>  <CAS> (769)
1365888-06-7

>  <URL> (769)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
S5043 Benorylate.cdx
csChFnd80/07282113562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (770)
3640

>  <Formula> (770)
C17H15NO5

>  <MolWeight> (770)
313.3047

>  <Cat> (770)
S5043

>  <Name> (770)
Benorylate
Benorylate

>  <Synonyms> (770)
Benorilate, Benoral, Benortan

>  <Target> (770)
Immunology & Inflammation related

>  <Form> (770)
free base

>  <CAS> (770)
5003-48-5

>  <URL> (770)
http://selleckchem.com/products/benorylate.html

$$$$
S5052 Granisetron.cdx
csChFnd80/07282113562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.0219    3.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    5.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    4.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    3.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4326    3.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
  8  5  1  0  0  0  0
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 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  1  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (771)
3642

>  <Formula> (771)
C18H24N4O

>  <MolWeight> (771)
312.40936

>  <Cat> (771)
S5052

>  <Name> (771)
Granisetron

>  <Synonyms> (771)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (771)
5-HT Receptor

>  <CAS> (771)
109889-09-0

>  <URL> (771)
http://selleckchem.com/products/granisetron.html

$$$$
S5066 Pramipexole dihydrochloride.cdx
csChFnd80/07282113562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    8.2204    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518    2.5762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518    0.3032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    0.7468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7113    1.4018    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  9  1  0  0  0  0
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  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (772)
3645

>  <Formula> (772)
C10H19Cl2N3S

>  <MolWeight> (772)
284.24896

>  <Cat> (772)
S5066

>  <Name> (772)
Pramipexole dihydrochloride

>  <Synonyms> (772)
N/A

>  <Target> (772)
Dopamine Receptor

>  <Form> (772)
dihydrochloride 

>  <CAS> (772)
104632-25-9

>  <URL> (772)
http://selleckchem.com/products/pramipexole-dihydrochloride.html

$$$$
S5075 Acotiamide.cdx
csChFnd80/07282113562D

 31 32  0  0  0  0  0  0  0  0999 V2000
   10.1260    3.2826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    5.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    5.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    3.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4850    5.3690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6938    4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9098    5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1192    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328    5.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328    6.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1152    7.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9181    6.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6866    3.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1101    8.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3199    9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5428    7.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7577    6.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1119    3.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4080    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    3.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    3.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
 20 21  1  0  0  0  0
 14 20  1  0  0  0  0
 12 22  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 29  1  0  0  0  0
 24 25  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (773)
3647

>  <Formula> (773)
C21H30N4O5S

>  <MolWeight> (773)
450.5517

>  <Cat> (773)
S5075

>  <Name> (773)
Acotiamide

>  <Synonyms> (773)
Acofide

>  <Target> (773)
AChR

>  <Form> (773)
free base

>  <CAS> (773)
185106-16-5

>  <URL> (773)
http://selleckchem.com/products/acotiamide.html

$$$$
S5100 Pralidoxime Iodide.cdx
csChFnd80/07282113562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    0.2516    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (774)
3653

>  <Formula> (774)
C7H9IN2O

>  <MolWeight> (774)
264.06363

>  <Cat> (774)
S5100

>  <Name> (774)
Pralidoxime Iodide

>  <Synonyms> (774)
2-PAM

>  <Target> (774)
AChR

>  <Form> (774)
iodide salt

>  <CAS> (774)
94-63-3

>  <URL> (774)
http://selleckchem.com/products/pralidoxime-lodide.html

$$$$
S4851 Tafluprost.cdx
csChFnd80/07282113562D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1424    2.2755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3400    1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    3.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7984    1.8764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8117    4.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7886    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532    6.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    8.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    6.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    5.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    6.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3075    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3400    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258    1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8047    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    5.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5994    3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7108    1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    6.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0591    6.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    8.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001    3.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0506    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0892    0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  1 34  1  6  0  0  0
  8  2  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 33  1  1  0  0  0
  5 18  1  6  0  0  0
  6 19  1  6  0  0  0
  7  8  1  0  0  0  0
 14  7  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
  9 23  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 22 11  1  0  0  0  0
 12 20  1  0  0  0  0
 13 12  2  0  0  0  0
 24 13  1  0  0  0  0
 15 14  1  0  0  0  0
 21 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 22  1  0  0  0  0
 23 27  1  0  0  0  0
 27 24  1  0  0  0  0
 31 25  1  0  0  0  0
 30 26  2  0  0  0  0
 32 30  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (775)
3664

>  <Formula> (775)
C25H34F2O5

>  <MolWeight> (775)
452.5312664

>  <Cat> (775)
S4851

>  <Name> (775)
Tafluprost

>  <Synonyms> (775)
AFP-168

>  <Target> (775)
Others

>  <CAS> (775)
209860-87-7

>  <URL> (775)
http://selleckchem.com/products/tafluprost.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/07282113562D

 14 12  0  0  0  0  0  0  0  0999 V2000
    6.1832    0.9899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (776)
3680

>  <Formula> (776)
C5H16N4O4S

>  <MolWeight> (776)
228.26994

>  <Cat> (776)
S4962

>  <Name> (776)
Agmatine sulfate

>  <Synonyms> (776)
N/A

>  <Target> (776)
NOS

>  <CAS> (776)
2482-00-0

>  <URL> (776)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
S5018 Mebhydrolin napadisylate.cdx
csChFnd80/07282113562D

 60 67  0  0  0  0  0  0  0  0999 V2000
    3.6275   13.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   12.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   15.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   13.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   15.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   13.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399   11.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   16.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   16.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   12.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0766    9.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3039   10.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6312    9.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6312    7.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8554    9.8878    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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M  END
>  <Mol_ID> (777)
3685

>  <Formula> (777)
C48H48N4O6S2

>  <MolWeight> (777)
841.04792

>  <Cat> (777)
S5018

>  <Name> (777)
Mebhydrolin napadisylate

>  <Synonyms> (777)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (777)
Histamine Receptor

>  <Form> (777)
salt

>  <CAS> (777)
6153-33-9

>  <URL> (777)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/07282113562D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (778)
3691

>  <Formula> (778)
C21H26ClN

>  <MolWeight> (778)
327.89084

>  <Cat> (778)
S5034

>  <Name> (778)
Melitracen hydrochloride

>  <Synonyms> (778)
Thymeol hydrochloride

>  <Target> (778)
Dopamine Receptor

>  <Form> (778)
hydrochloride 

>  <CAS> (778)
10563-70-9

>  <URL> (778)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/07282113562D

 26 26  0  0  0  0  0  0  0  0999 V2000
   15.6701    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6701    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4757    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2478    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (779)
3693

>  <Formula> (779)
C20H28ClNO4

>  <MolWeight> (779)
381.89362

>  <Cat> (779)
S5042

>  <Name> (779)
Bevantolol hydrochloride

>  <Synonyms> (779)
NC-1400 hydrochloride

>  <Target> (779)
Adrenergic Receptor

>  <Form> (779)
hydrochloride 

>  <CAS> (779)
42864-78-8

>  <URL> (779)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
PHTPP.cdx
csChFnd80/07282113562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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 29 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (780)
3696

>  <Formula> (780)
C20H11F6N3O

>  <MolWeight> (780)
423.3112592

>  <Cat> (780)
S8686

>  <Name> (780)
PHTPP

>  <Synonyms> (780)
N/A

>  <Target> (780)
Estrogen/progestogen Receptor

>  <Form> (780)
free base

>  <CAS> (780)
805239-56-9

>  <URL> (780)
http://selleckchem.com/products/phtpp.html

$$$$
S5073 Donepezil.cdx
csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8357    6.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (781)
3699

>  <Formula> (781)
C24H29NO3

>  <MolWeight> (781)
379.49196

>  <Cat> (781)
S5073

>  <Name> (781)
Donepezil

>  <Synonyms> (781)
Aricept, Donepezilo

>  <Target> (781)
AChR

>  <Form> (781)
free base

>  <CAS> (781)
120014-06-4

>  <URL> (781)
http://selleckchem.com/products/donepezil.html

$$$$
S5088 Labetalone hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (782)
3702

>  <Formula> (782)
C19H23ClN2O3

>  <MolWeight> (782)
362.85052

>  <Cat> (782)
S5088

>  <Name> (782)
Labetalone hydrochloride

>  <Synonyms> (782)
Benzoic amide

>  <Target> (782)
Adrenergic Receptor

>  <Form> (782)
hydrochloride 

>  <CAS> (782)
96441-14-4

>  <URL> (782)
http://selleckchem.com/products/labetalone-hydrochloride.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (783)
3704

>  <Formula> (783)
C19H23N3O3

>  <MolWeight> (783)
341.40422

>  <Cat> (783)
S5222

>  <Name> (783)
Coluracetam

>  <Synonyms> (783)
MKC-231, BCI-540

>  <Target> (783)
Others

>  <Form> (783)
free base

>  <CAS> (783)
135463-81-9

>  <URL> (783)
http://selleckchem.com/products/coluracetam.html

$$$$
S1151 Ibutamoren mesylate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (784)
3713

>  <Formula> (784)
C28H40N4O8S2

>  <MolWeight> (784)
624.7692

>  <Cat> (784)
S1151

>  <Name> (784)
Ibutamoren mesylate

>  <Form> (784)
mesylate

>  <CAS> (784)
159752-10-0

$$$$
S5056 Dinoprost tromethamine.cdx
csChFnd80/07282113562D

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    7.0658    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    6.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    8.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229    3.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3229    2.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    1.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 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
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (785)
3720

>  <Formula> (785)
C24H45NO8

>  <MolWeight> (785)
475.616

>  <Cat> (785)
S5056

>  <Name> (785)
Dinoprost tromethamine

>  <Synonyms> (785)
Dinolytic, PGF2-alpha tham, Zinoprost, Prostin F2 alpha, Dinoprost Trometamol

>  <Target> (785)
Others

>  <Form> (785)
tromethamine

>  <CAS> (785)
38562-01-5

>  <URL> (785)
http://selleckchem.com/products/.html

$$$$
S4889 Perospirone hydrochloride.cdx
csChFnd80/07282113562D

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.3852    2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2000    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9853    2.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2165    1.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    2.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8985    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2859    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2844    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    1.5717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5679    3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9318    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8844    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2665    5.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1924    2.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    4.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    5.3410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2011    7.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    3.9411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2097    2.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    6.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    5.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    6.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    2.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 23 25  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
M  END
>  <Mol_ID> (786)
3722

>  <Formula> (786)
C23H31ClN4O2S

>  <MolWeight> (786)
463.03584

>  <Cat> (786)
S4889

>  <Name> (786)
Perospirone hydrochloride

>  <Synonyms> (786)
SM-9018 hydrochloride

>  <Target> (786)
5-HT Receptor,Dopamine Receptor

>  <Form> (786)
hydrochloride 

>  <CAS> (786)
129273-38-7

>  <URL> (786)
http://selleckchem.com/products/perospirone-hydrochloride.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/07282113562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6360    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    4.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (787)
3725

>  <Formula> (787)
C13H18N2O6

>  <MolWeight> (787)
298.29182

>  <Cat> (787)
S5060

>  <Name> (787)
 Metadoxine

>  <Synonyms> (787)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (787)
Others

>  <Form> (787)
salt

>  <CAS> (787)
74536-44-0

>  <URL> (787)
http://selleckchem.com/products/metadoxine.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    6.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (788)
3731

>  <Formula> (788)
C6H8N2O8

>  <MolWeight> (788)
236.13632

>  <Cat> (788)
S5229

>  <Name> (788)
Isosorbide dinitrate

>  <Synonyms> (788)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (788)
Others

>  <Form> (788)
free base

>  <CAS> (788)
87-33-2

>  <URL> (788)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5273 Canrenone.cdx
csChFnd80/07282113562D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (789)
3734

>  <Formula> (789)
C22H28O3

>  <MolWeight> (789)
340.45592

>  <Cat> (789)
S5273

>  <Name> (789)
Canrenone

>  <Synonyms> (789)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (789)
Others

>  <Form> (789)
free base

>  <CAS> (789)
976-71-6

>  <URL> (789)
http://selleckchem.com/products/canrenone.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/07282113562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (790)
3739

>  <Formula> (790)
C10H16N5O8P

>  <MolWeight> (790)
365.236501

>  <Cat> (790)
S5284

>  <Name> (790)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (790)
5'-Adenylic acid, 5'-AMP

>  <Target> (790)
AMPK

>  <Form> (790)
hydrate 

>  <CAS> (790)
18422-05-4

>  <URL> (790)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/07282113562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.5282    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (791)
3748

>  <Formula> (791)
C8H12BrNO3

>  <MolWeight> (791)
250.08978

>  <Cat> (791)
S5324

>  <Name> (791)
Oxidopamine (hydrobromide)

>  <Synonyms> (791)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (791)
Dopamine Receptor

>  <Form> (791)
hydrobromide 

>  <CAS> (791)
636-00-0

>  <URL> (791)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5483 Trimethobenzamide Hydrochloride.cdx
csChFnd80/07282113562D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8383    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    6.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1064    2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3312    2.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5541    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747    2.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747    4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1849    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    0.3707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (792)
3751

>  <Formula> (792)
C21H29ClN2O5

>  <MolWeight> (792)
424.91836

>  <Cat> (792)
S5483

>  <Name> (792)
Tribenzagan Hydrochloride

>  <Synonyms> (792)
Tribenzagan Hydrochloride

>  <Target> (792)
Others

>  <Form> (792)
hydrochloride 

>  <CAS> (792)
554-92-7

>  <URL> (792)
http://selleckchem.com/products/trimethobenzamide-hydrochloride.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/07282113562D

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.4074    2.1106    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.7002    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    4.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137    2.1134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0640    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  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
 14 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 13  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (793)
3755

>  <Formula> (793)
C13H11N2NaO2

>  <MolWeight> (793)
250.22841

>  <Cat> (793)
S5252

>  <Name> (793)
Ozagrel sodium

>  <Synonyms> (793)
KCT-0809, Cataclot, Xanbo 

>  <Target> (793)
Thrombin

>  <CAS> (793)
189224-26-8

>  <URL> (793)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5253 Cisapride.cdx
csChFnd80/07282113562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
 12  7  1  1  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (794)
3756

>  <Formula> (794)
C23H29ClFN3O4

>  <MolWeight> (794)
465.9454632

>  <Cat> (794)
S5253

>  <Name> (794)
Cisapride

>  <Synonyms> (794)
Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (794)
5-HT Receptor

>  <CAS> (794)
81098-60-4

>  <URL> (794)
http://selleckchem.com/products/cisapride.html

$$$$
S5490 Disopyramide.cdx
csChFnd80/07282113562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    6.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4373    6.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (795)
3765

>  <Formula> (795)
C21H29N3O

>  <MolWeight> (795)
339.47446

>  <Cat> (795)
S5490

>  <Name> (795)
Disopyramide

>  <Synonyms> (795)
N/A

>  <Target> (795)
Sodium Channel

>  <CAS> (795)
671200

>  <URL> (795)
http://selleckchem.com/products/disopyramide.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/07282113562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6324    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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  5 10  2  0  0  0  0
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 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (796)
3774

>  <Formula> (796)
C23H26ClN

>  <MolWeight> (796)
351.91224

>  <Cat> (796)
S5279

>  <Name> (796)
Fendiline hydrochloride

>  <Synonyms> (796)
N/A

>  <Target> (796)
Calcium Channel,Ras

>  <Form> (796)
hydrochloride 

>  <CAS> (796)
13636-18-5

>  <URL> (796)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9694    5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (797)
3776

>  <Formula> (797)
C21H21FN2O4S

>  <MolWeight> (797)
416.4658432

>  <Cat> (797)
S5286

>  <Name> (797)
Ramatroban

>  <Synonyms> (797)
BAY u 3405

>  <Target> (797)
Thrombin

>  <Form> (797)
free base

>  <CAS> (797)
116649-85-5

>  <URL> (797)
http://selleckchem.com/products/ramatroban.html

$$$$
S5337 Rauwolscine hydrochloride.cdx
csChFnd80/07282113562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.3195    6.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    5.5107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1714    7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    5.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    8.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133    5.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    3.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.0748    2.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6969    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185    3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371    1.5753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9552    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  6  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (798)
3790

>  <Formula> (798)
C21H27ClN2O3

>  <MolWeight> (798)
390.90368

>  <Cat> (798)
S5337

>  <Name> (798)
Rauwolscine hydrochloride

>  <Synonyms> (798)
Isoyohimbine hydrochloride, ¦Á-Yohimbine hydrochloride, corynanthidine hydrochloride

>  <Target> (798)
Adrenergic Receptor

>  <Form> (798)
hydrochloride 

>  <CAS> (798)
6211-32-1

>  <URL> (798)
http://selleckchem.com/products/rauwolscine-hydrochloride.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/07282113562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6234    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8394    3.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    7.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0002    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (799)
3806

>  <Formula> (799)
C19H25ClN2O

>  <MolWeight> (799)
332.8676

>  <Cat> (799)
S5447

>  <Name> (799)
Triprolidine Hydrochloride

>  <Synonyms> (799)
N/A

>  <Target> (799)
Histamine Receptor

>  <Form> (799)
hydrochloride, hydrate

>  <CAS> (799)
6138-79-0

>  <URL> (799)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/07282113562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6526    2.8106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8649    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    7.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    9.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    3.3321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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 23  1  0  0  0  0
M  END
>  <Mol_ID> (800)
3808

>  <Formula> (800)
C20H25Cl2NO

>  <MolWeight> (800)
366.3246

>  <Cat> (800)
S5479

>  <Name> (800)
Cloperastine hydrochloride

>  <Synonyms> (800)
HT-11 hydrochloride

>  <Target> (800)
Histamine Receptor

>  <Form> (800)
hydrochloride 

>  <CAS> (800)
14984-68-0

>  <URL> (800)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8866    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6416    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    6.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    9.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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 20  1  0  0  0  0
M  END
>  <Mol_ID> (801)
3809

>  <Formula> (801)
C16H25ClN2O2

>  <MolWeight> (801)
312.8349

>  <Cat> (801)
S5481

>  <Name> (801)
Molindone hydrochloride

>  <Synonyms> (801)
N/A

>  <Target> (801)
Dopamine Receptor

>  <Form> (801)
hydrochloride 

>  <CAS> (801)
 15622-65-8

>  <URL> (801)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/07282113562D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.4443    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    5.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    5.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (802)
3812

>  <Formula> (802)
C10H20N2O6S2

>  <MolWeight> (802)
328.4056

>  <Cat> (802)
S5498

>  <Name> (802)
Betahistine mesylate

>  <Synonyms> (802)
N/A

>  <Target> (802)
Histamine Receptor

>  <Form> (802)
dimethanesulfonate 

>  <CAS> (802)
54856-23-4

>  <URL> (802)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
S5499 Amantadine.cdx
csChFnd80/07282113562D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.3187    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    4.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (803)
3813

>  <Formula> (803)
C10H17N

>  <MolWeight> (803)
151.24868

>  <Cat> (803)
S5499

>  <Name> (803)
Amantadine

>  <Synonyms> (803)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (803)
Anti-infection

>  <Form> (803)
free base

>  <CAS> (803)
768-94-5

>  <URL> (803)
http://selleckchem.com/products/amantadine.html

$$$$
S3972 Lobeline  hydrochloride.cdx
csChFnd80/07282113562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.4862    3.4827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    2.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    4.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    3.4827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008    3.4827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    5.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    4.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1198    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008    4.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3386    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1198    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    4.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5575    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3386    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5575    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  6  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (804)
3829

>  <Formula> (804)
C22H28ClNO2

>  <MolWeight> (804)
373.91622

>  <Cat> (804)
S3972

>  <Name> (804)
Lobeline hydrochloride

>  <Synonyms> (804)
N/A

>  <Target> (804)
AChR,Opioid Receptor

>  <Form> (804)
hydrochloride 

>  <CAS> (804)
134-63-4

>  <URL> (804)
http://selleckchem.com/products/lobeline-hydrochloride.html

$$$$
S4992 Nanofin.cdx
csChFnd80/07282113562D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.0879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6379    2.0879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2239    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (805)
3839

>  <Formula> (805)
C7H15N

>  <MolWeight> (805)
113.2007

>  <Cat> (805)
S4992

>  <Name> (805)
Nanofin

>  <Synonyms> (805)
2,6-Dimethylpiperidine; Lupetidine; Naniopinum

>  <Target> (805)
AChR

>  <CAS> (805)
504-03-0

>  <URL> (805)
http://selleckchem.com/products/nanofin.html

$$$$
S5071 Duloxetine.cdx
csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3845    6.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    4.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    7.1301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    4.9234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4439    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    7.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    8.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    8.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    4.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8521    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  6  0  0  0
  7  1  2  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  5  1  0  0  0  0
  8  4  1  0  0  0  0
 11  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 17 10  1  0  0  0  0
 19 10  2  0  0  0  0
 15 11  1  0  0  0  0
 12 15  1  0  0  0  0
 18 12  1  0  0  0  0
 14 13  1  0  0  0  0
 17 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (806)
3842

>  <Formula> (806)
C18H19NOS

>  <MolWeight> (806)
297.41456

>  <Cat> (806)
S5071

>  <Name> (806)
Duloxetine

>  <Synonyms> (806)
LY-248686

>  <Target> (806)
5-HT Receptor

>  <Form> (806)
free base

>  <CAS> (806)
116539-59-4

>  <URL> (806)
http://selleckchem.com/products/duloxetine.html

$$$$
S5087 Tianeptine.cdx
csChFnd80/07282113562D

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.0018    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5770    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0018    4.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2143    2.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148    2.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    4.5616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    5.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    5.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    4.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    3.5415    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1374    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    6.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    2.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    6.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    5.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    3.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 13 21  2  0  0  0  0
 14 18  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 25  2  0  0  0  0
 17 22  2  0  0  0  0
 12 26  1  0  0  0  0
 23 27  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
 11 28  2  0  0  0  0
 11 29  2  0  0  0  0
M  END
>  <Mol_ID> (807)
3843

>  <Formula> (807)
C21H25ClN2O4S

>  <MolWeight> (807)
436.9522

>  <Cat> (807)
S5087

>  <Name> (807)
Tianeptine

>  <Synonyms> (807)
S-1574, JNJ-39823277, TPI-1062

>  <Target> (807)
Opioid Receptor

>  <Form> (807)
free base

>  <CAS> (807)
72797-41-2

>  <URL> (807)
http://selleckchem.com/products/tianeptine.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/07282113562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (808)
3844

>  <Formula> (808)
C3H8NO6P

>  <MolWeight> (808)
185.072481

>  <Cat> (808)
S5137

>  <Name> (808)
O-Phospho-L-serine

>  <Synonyms> (808)
Dexfosfoserine

>  <Target> (808)
GluR

>  <Form> (808)
free base

>  <CAS> (808)
407-41-0

>  <URL> (808)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/07282113562D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 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
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 18  2  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (809)
3845

>  <Formula> (809)
C20H21NO4

>  <MolWeight> (809)
339.38504

>  <Cat> (809)
S5153

>  <Name> (809)
Tetrahydroberberine

>  <Synonyms> (809)
Canadine

>  <Target> (809)
Dopamine Receptor,5-HT Receptor

>  <Form> (809)
free base

>  <CAS> (809)
522-97-4

>  <URL> (809)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/07282113562D

 46 45  0  0  0  0  0  0  0  0999 V2000
    7.3289    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6775    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    4.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0410    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6010    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (810)
3851

>  <Formula> (810)
C34H56N2O10

>  <MolWeight> (810)
652.81584

>  <Cat> (810)
S5341

>  <Name> (810)
Metroprolol succinate

>  <Synonyms> (810)
Metoprolol succinate

>  <Target> (810)
Adrenergic Receptor

>  <Form> (810)
succinate

>  <CAS> (810)
98418-47-4

>  <URL> (810)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/07282113562D

 44 48  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9739    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0362    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2487    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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  5 10  2  0  0  0  0
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  5 11  1  0  0  0  0
  2  6  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 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
 28 33  2  0  0  0  0
 27 34  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 39 42  1  0  0  0  0
 35 36  1  0  0  0  0
 31 35  1  0  0  0  0
 25 27  1  0  0  0  0
 24 25  1  0  0  0  0
 17 23  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (811)
3862

>  <Formula> (811)
C35H43N5O4

>  <MolWeight> (811)
597.74702

>  <Cat> (811)
S5258

>  <Name> (811)
Revefenacin

>  <Synonyms> (811)
TD-4208, GSK-1160724

>  <Target> (811)
AChR

>  <CAS> (811)
864750-70-9

>  <URL> (811)
http://selleckchem.com/products/revefenacin.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/07282113562D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.2559    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055    6.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    4.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6172    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6119    4.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    1.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838    2.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    1.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7998    4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  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  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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 23 18  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (812)
3864

>  <Formula> (812)
C19H28ClN5

>  <MolWeight> (812)
361.91212

>  <Cat> (812)
S5281

>  <Name> (812)
Dapiprazole Hydrochloride

>  <Synonyms> (812)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (812)
Adrenergic Receptor

>  <Form> (812)
hydrochloride

>  <CAS> (812)
72822-13-0

>  <URL> (812)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
S5319 AWD 131-138.cdx
csChFnd80/07282113562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8743    6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    7.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    7.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    6.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    5.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  3  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <Mol_ID> (813)
3865

>  <Formula> (813)
C13H14ClN3O2

>  <MolWeight> (813)
279.72216

>  <Cat> (813)
S5319

>  <Name> (813)
AWD 131-138

>  <Synonyms> (813)
Imepitoin, ELB-138

>  <Target> (813)
Others

>  <Form> (813)
free base

>  <CAS> (813)
188116-07-6

>  <URL> (813)
http://selleckchem.com/products/awd-131-138.html

$$$$
S5362 Citicholine.cdx
csChFnd80/07282113562D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8356    3.9789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    3.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4111    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0554    4.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3469    5.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9368    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    3.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    5.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  6  0  0  0
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 10 15  2  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (814)
3869

>  <Formula> (814)
C14H26N4O11P2

>  <MolWeight> (814)
488.323962

>  <Cat> (814)
S5362

>  <Name> (814)
Citicholine

>  <Synonyms> (814)
CDP-choline, cytidine 5'-diphosphocholine

>  <Target> (814)
Others

>  <Form> (814)
inner salt

>  <CAS> (814)
987-78-0

>  <URL> (814)
http://selleckchem.com/products/citicholine.html

$$$$
S5364 DY131.cdx
csChFnd80/07282113562D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 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  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (815)
3871

>  <Formula> (815)
C18H21N3O2

>  <MolWeight> (815)
311.37824

>  <Cat> (815)
S5364

>  <Name> (815)
DY131

>  <Synonyms> (815)
N/A

>  <Target> (815)
Estrogen/progestogen Receptor

>  <Form> (815)
free base

>  <CAS> (815)
95167-41-2

>  <URL> (815)
http://selleckchem.com/products/dy131.html

$$$$
Tegaserod maleate.cdx
csChFnd80/07282113562D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8938    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1726    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8099    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    5.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8547    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2547    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
>  <Mol_ID> (816)
3887

>  <Formula> (816)
C20H27N5O5

>  <MolWeight> (816)
417.45888

>  <Cat> (816)
S5401

>  <Name> (816)
Tegaserod Maleate

>  <Synonyms> (816)
N/A

>  <Target> (816)
5-HT Receptor

>  <Form> (816)
maleate

>  <CAS> (816)
189188-57-6

>  <URL> (816)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5427 Alloxazine.cdx
csChFnd80/07282113562D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (817)
3898

>  <Formula> (817)
C10H6N4O2

>  <MolWeight> (817)
214.18024

>  <Cat> (817)
S5427

>  <Name> (817)
Alloxazine

>  <Synonyms> (817)
Isoalloxazine

>  <Target> (817)
Adenosine Receptor

>  <Form> (817)
free base

>  <CAS> (817)
490-59-5

>  <URL> (817)
http://selleckchem.com/products/alloxazine.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6536    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.4664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (818)
3899

>  <Formula> (818)
C17H21ClN2S

>  <MolWeight> (818)
320.88004

>  <Cat> (818)
S5428

>  <Name> (818)
Promazine hydrochloride

>  <Synonyms> (818)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (818)
Dopamine Receptor,5-HT Receptor

>  <Form> (818)
hydrochloride 

>  <CAS> (818)
53-60-1

>  <URL> (818)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/07282113562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (819)
3901

>  <Formula> (819)
C15H25NO3

>  <MolWeight> (819)
267.3639

>  <Cat> (819)
S5430

>  <Name> (819)
Metoprolol

>  <Synonyms> (819)
N/A

>  <Target> (819)
Adrenergic Receptor

>  <Form> (819)
free base

>  <CAS> (819)
51384-51-1

>  <URL> (819)
http://selleckchem.com/products/metoprolol.html

$$$$
S5432 N-(2-Chloroethyl)dibenzylamine Hydrochloride.cdx
csChFnd80/07282113562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    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  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (820)
3903

>  <Formula> (820)
C16H19Cl2N

>  <MolWeight> (820)
296.23476

>  <Cat> (820)
S5432

>  <Name> (820)
Dibenamine Hydrochloride

>  <Synonyms> (820)
N-(2-Chloroethyl)dibenzylamine Hydrochloride, Sympatholytin Hydrochloride, Dibenzyl chlorethylamine, 

>  <Target> (820)
Adrenergic Receptor

>  <Form> (820)
hydrochloride 

>  <CAS> (820)
55-43-6

>  <URL> (820)
http://selleckchem.com/products/dibenamine-hydrochloride.html

$$$$
S5437 4,4'-DDE.cdx
csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8625    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    4.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7208    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  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
M  END
>  <Mol_ID> (821)
3907

>  <Formula> (821)
C14H8Cl4

>  <MolWeight> (821)
318.02532

>  <Cat> (821)
S5437

>  <Name> (821)
4,4'-DDE

>  <Synonyms> (821)
p,p'-DDE; Dichlorodiphenyldichloroethylene; p,p'-dichlorodiphenyldichloroethylene

>  <Target> (821)
Estrogen/progestogen Receptor

>  <Form> (821)
free base

>  <CAS> (821)
72-55-9

>  <URL> (821)
http://selleckchem.com/products/4-4-dde.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/07282113562D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    3.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2685    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4837    1.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5510    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9759    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6133    5.6060    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (822)
3921

>  <Formula> (822)
C29H36O15

>  <MolWeight> (822)
624.58714

>  <Cat> (822)
S5458

>  <Name> (822)
Verbascoside

>  <Synonyms> (822)
Acteoside, Kusaginin

>  <Target> (822)
Immunology & Inflammation related

>  <Form> (822)
free base

>  <CAS> (822)
61276-17-3

>  <URL> (822)
http://selleckchem.com/products/verbascoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/07282113562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2093    6.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (823)
3927

>  <Formula> (823)
C20H16O5

>  <MolWeight> (823)
336.33804

>  <Cat> (823)
S5464

>  <Name> (823)
Psoralidin

>  <Synonyms> (823)
N/A

>  <Target> (823)
Estrogen/progestogen Receptor

>  <Form> (823)
free base

>  <CAS> (823)
18642-23-4

>  <URL> (823)
http://selleckchem.com/products/psoralidin.html

$$$$
S5469 Bavachin.cdx
csChFnd80/07282113562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4770    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6853    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8959    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0950    6.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126    5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3180    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1058    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0629    1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6381    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5213    6.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  3  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (824)
3931

>  <Formula> (824)
C20H20O4

>  <MolWeight> (824)
324.3704

>  <Cat> (824)
S5469

>  <Name> (824)
Bavachin

>  <Synonyms> (824)
Corylifolin

>  <Target> (824)
Estrogen/progestogen Receptor

>  <Form> (824)
free base

>  <CAS> (824)
19879-32-4

>  <URL> (824)
http://selleckchem.com/products/bavachin.html

$$$$
S5480 Clidinium Bromide.cdx
csChFnd80/07282113562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.8108    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    6.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    5.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    7.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481    4.3289    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6786    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129    3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    6.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9859    4.3762    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9590    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1941    3.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    5.5372    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (825)
3935

>  <Formula> (825)
C22H26BrNO3

>  <MolWeight> (825)
432.35074

>  <Cat> (825)
S5480

>  <Name> (825)
Clidinium Bromide

>  <Synonyms> (825)
N/A

>  <Target> (825)
AChR

>  <Form> (825)
bromide 

>  <CAS> (825)
3485-62-9

>  <URL> (825)
http://selleckchem.com/products/clidinium-bromide.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9214    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    8.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    6.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    3.3658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (826)
3936

>  <Formula> (826)
C18H23ClN2

>  <MolWeight> (826)
302.84162

>  <Cat> (826)
S5485

>  <Name> (826)
Desipramine Hydrochloride

>  <Synonyms> (826)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (826)
5-HT Receptor

>  <Form> (826)
hydrochloride 

>  <CAS> (826)
 58-28-6

>  <URL> (826)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614    6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (827)
3937

>  <Formula> (827)
C22H29FO4

>  <MolWeight> (827)
376.4616632

>  <Cat> (827)
S5486

>  <Name> (827)
Fluorometholone

>  <Synonyms> (827)
Oxylone

>  <Target> (827)
Glucocorticoid Receptor

>  <Form> (827)
free base

>  <CAS> (827)
426-13-1

>  <URL> (827)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5506 Vortioxetine.cdx
csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  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
 14 15  1  0  0  0  0
 14 19  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
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (828)
3939

>  <Formula> (828)
C18H22N2S

>  <MolWeight> (828)
298.44568

>  <Cat> (828)
S5506

>  <Name> (828)
Vortioxetine

>  <Synonyms> (828)
N/A

>  <Target> (828)
5-HT Receptor

>  <Form> (828)
free base

>  <CAS> (828)
508233-74-7

>  <URL> (828)
http://selleckchem.com/products/vortioxetine.html

$$$$
S5511 Ethyl (triphenylphosphoranylidene) acetate.cdx
csChFnd80/07282113562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.9836    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    5.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    2.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    6.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    7.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    6.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    3.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    5.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    7.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (829)
3941

>  <Formula> (829)
C22H21O2P

>  <MolWeight> (829)
348.374701

>  <Cat> (829)
S5511

>  <Name> (829)
Ethyl (triphenylphosphoranylidene) acetate

>  <Synonyms> (829)
(Carbethoxymethylene)triphenylphosphorane, Triphenylcarbethoxymethylenephosphorane, Ethyl 2-(tripheny

>  <Target> (829)
AChR

>  <Form> (829)
free base

>  <CAS> (829)
1099-45-2

>  <URL> (829)
http://selleckchem.com/products/ethyl-triphenylphosphoranylidene-acetate.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/07282113562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5576    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8322    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (830)
3952

>  <Formula> (830)
C25H37NO4

>  <MolWeight> (830)
415.56558

>  <Cat> (830)
S5527

>  <Name> (830)
Salmeterol

>  <Synonyms> (830)
Astmerole, GR-33343X, SN408D

>  <Target> (830)
Adrenergic Receptor

>  <Form> (830)
free base

>  <CAS> (830)
89365-50-4

>  <URL> (830)
http://selleckchem.com/products/salmeterol.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/07282113562D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    2.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    4.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4914    3.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    1.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1638    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    4.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 14  1  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (831)
3957

>  <Formula> (831)
C17H20N2O2

>  <MolWeight> (831)
284.3529

>  <Cat> (831)
S5538

>  <Name> (831)
Tropisetron

>  <Synonyms> (831)
ICS 205-930

>  <Target> (831)
5-HT Receptor,AChR

>  <Form> (831)
free base

>  <CAS> (831)
89565-68-4

>  <URL> (831)
http://selleckchem.com/products/tropisetron.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/07282113562D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8468    4.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    2.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2592    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    7.6873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153    7.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5398    7.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7522    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9647    7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7532    1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0  0  0  0
  4 10  1  6  0  0  0
 22 23  1  0  0  0  0
  1  6  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  5 11  1  1  0  0  0
 22 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  2  0  0  0  0
 26 27  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (832)
3973

>  <Formula> (832)
C24H35ClO9

>  <MolWeight> (832)
502.9823

>  <Cat> (832)
S5566

>  <Name> (832)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (832)
N/A

>  <Target> (832)
SGLT

>  <Form> (832)
monohydrate

>  <CAS> (832)
960404-48-2

>  <URL> (832)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5594 ¦Á-Terpineol.cdx
csChFnd80/07282113562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1483    4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (833)
3994

>  <Formula> (833)
C10H18O

>  <MolWeight> (833)
154.24932

>  <Cat> (833)
S5594

>  <Name> (833)
¦Á-Terpineol

>  <Synonyms> (833)
N/A

>  <Target> (833)
Others

>  <Form> (833)
free base

>  <CAS> (833)
10482-56-1

>  <URL> (833)
http://selleckchem.com/products/alpha-terpineol.html

$$$$
S5239 Paroxetine mesylate.cdx
csChFnd80/07282113562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    2.8048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2173    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2848    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0772    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
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 10 24  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (834)
4023

>  <Formula> (834)
C20H24FNO6S

>  <MolWeight> (834)
425.4710632

>  <Cat> (834)
S5239

>  <Name> (834)
Paroxetine mesylate

>  <Synonyms> (834)
N/A

>  <Target> (834)
5-HT Receptor

>  <Form> (834)
Mesylate

>  <CAS> (834)
217797-14-3

>  <URL> (834)
http://selleckchem.com/products/paroxetine-mesylate.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (835)
4028

>  <Formula> (835)
C19H26ClNO2

>  <MolWeight> (835)
335.86824

>  <Cat> (835)
S5267

>  <Name> (835)
Nylidrin Hydrochloride

>  <Synonyms> (835)
Buphenine hydrochloride

>  <Target> (835)
¦Â-adrenergic receptor

>  <Form> (835)
hydrochloride 

>  <CAS> (835)
849-55-8

>  <URL> (835)
http://selleckchem.com/products/.html

$$$$
S5326 Dolasetron.cdx
csChFnd80/07282113562D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (836)
4030

>  <Formula> (836)
C19H20N2O3

>  <MolWeight> (836)
324.3737

>  <Cat> (836)
S5326

>  <Name> (836)
Dolasetron

>  <Synonyms> (836)
MDL-73147

>  <Target> (836)
5-HT3

>  <Form> (836)
free base

>  <CAS> (836)
115956-12-2

>  <URL> (836)
http://selleckchem.com/products/.html

$$$$
S5352 Cefminox Sodium.cdx
csChFnd80/07282113562D

 35 36  0  0  0  0  0  0  0  0999 V2000
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 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (837)
4032

>  <Formula> (837)
C16H20N7NaO7S3

>  <MolWeight> (837)
541.55747

>  <Cat> (837)
S5352

>  <Name> (837)
Cefminox Sodium

>  <Synonyms> (837)
Meicelin, MT-141

>  <Target> (837)
Anti-infection

>  <Form> (837)
sodium salt

>  <CAS> (837)
75498-96-3 

>  <URL> (837)
http://selleckchem.com/products/cefminox-sodium.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (838)
4035

>  <Formula> (838)
C15H18N8O5

>  <MolWeight> (838)
390.35402

>  <Cat> (838)
S5358

>  <Name> (838)
Regadenoson

>  <Synonyms> (838)
CVT-3146, Lexiscan

>  <Target> (838)
Adenosine Receptor

>  <Form> (838)
free base

>  <CAS> (838)
313348-27-5  

>  <URL> (838)
http://selleckchem.com/products/regadenoson.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/07282113562D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (839)
4036

>  <Formula> (839)
C22H28F2O5

>  <MolWeight> (839)
410.4515264

>  <Cat> (839)
S5360

>  <Name> (839)
Diflorasone

>  <Synonyms> (839)
N/A

>  <Target> (839)
Glucocorticoid receptor

>  <Form> (839)
free base

>  <CAS> (839)
2557-49-5

>  <URL> (839)
http://selleckchem.com/products/.html

$$$$
S5393 Cyclofenil.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (840)
4042

>  <Formula> (840)
C23H24O4

>  <MolWeight> (840)
364.43426

>  <Cat> (840)
S5393

>  <Name> (840)
Cyclofenil

>  <Synonyms> (840)
F-6066; H-3452

>  <Target> (840)
estrogen receptor

>  <Form> (840)
free base

>  <CAS> (840)
2624-43-3

>  <URL> (840)
http://selleckchem.com/products/.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/07282113562D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (841)
4046

>  <Formula> (841)
C22H25ClO7

>  <MolWeight> (841)
436.8827

>  <Cat> (841)
S5413

>  <Name> (841)
Ertugliflozin

>  <Synonyms> (841)
PF-04971729?

>  <Target> (841)
SGLT2

>  <Form> (841)
free base

>  <CAS> (841)
1210344-57-2

>  <URL> (841)
http://selleckchem.com/products/.html

$$$$
CID16020046 (CID 16020046).cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (842)
4049

>  <Formula> (842)
C25H19N3O4

>  <MolWeight> (842)
425.43606

>  <Cat> (842)
S8694

>  <Name> (842)
CID16020046 (CID 16020046)

>  <Synonyms> (842)
N/A

>  <Target> (842)
GPR55

>  <Form> (842)
free base

>  <CAS> (842)
834903-43-4

>  <URL> (842)
http://selleckchem.com/products/.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/07282113562D

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    9.8302   10.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   12.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   13.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   12.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    2.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2956    3.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    4.5416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2934    3.1805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1265    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    5.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1265    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    5.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    1.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    4.2006    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  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  2  0  0  0  0
 14 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 14  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 45  1  6  0  0  0
 34 38  1  0  0  0  0
 34 36  1  0  0  0  0
 34 46  1  1  0  0  0
 35 39  1  0  0  0  0
 35 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 42  1  0  0  0  0
M  END
>  <Mol_ID> (843)
4053

>  <Formula> (843)
C34H48N2O10S

>  <MolWeight> (843)
676.81732

>  <Cat> (843)
S5493

>  <Name> (843)
Atropine sulfate

>  <Synonyms> (843)
Sulfatropinol

>  <Target> (843)
Muscarinic AChR

>  <Form> (843)
sulfate 

>  <CAS> (843)
 55-48-1

>  <URL> (843)
http://selleckchem.com/products/.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/07282113562D

 38 38  0  0  0  0  0  0  0  0999 V2000
    4.6660    5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    5.9153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    7.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868    7.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    4.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    6.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9087    7.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    4.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    7.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    2.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    6.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184    5.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062    1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5315    5.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778    0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7970    5.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5846    6.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0095    6.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3722    5.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2219    5.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0095    8.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1597    6.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3722    4.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (844)
4055

>  <Formula> (844)
C25H34N4O9

>  <MolWeight> (844)
534.55886

>  <Cat> (844)
S5647

>  <Name> (844)
Emedastine Difumarate

>  <Synonyms> (844)
Rapimine, Emedastine fumarate

>  <Target> (844)
Histamine Receptor

>  <CAS> (844)
87233-62-3

>  <URL> (844)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/07282113562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8477    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.7970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8439    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    2.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982    0.8833    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  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (845)
4061

>  <Formula> (845)
C13H21NO3

>  <MolWeight> (845)
239.31074

>  <Cat> (845)
S5494

>  <Name> (845)
Salbutamol

>  <Synonyms> (845)
Albuterol; AH-3365

>  <Target> (845)
¦Â-adrenergic receptor

>  <Form> (845)
free base

>  <CAS> (845)
18559-94-9

>  <URL> (845)
http://selleckchem.com/products/.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/07282113562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3139    4.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3139    2.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6501    4.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1057    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    2.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6342    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    4.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9187    2.7893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    4.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    2.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057    3.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    1.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    4.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094    5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617    6.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    7.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0736    7.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0667    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4330    9.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    1.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3 23  1  6  0  0  0
  3 24  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (846)
4063

>  <Formula> (846)
C23H32O6

>  <MolWeight> (846)
404.49658

>  <Cat> (846)
S5501

>  <Name> (846)
Hydrocortisone acetate

>  <Synonyms> (846)
Hydrocortisone 21-acetate

>  <Target> (846)
Glucocorticoid receptor

>  <Form> (846)
free base

>  <CAS> (846)
18325

>  <URL> (846)
http://selleckchem.com/products/.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/07282113562D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    2.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    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> (847)
4064

>  <Formula> (847)
C9H8ClN5S

>  <MolWeight> (847)
253.71132

>  <Cat> (847)
S5537

>  <Name> (847)
Tizanidine

>  <CAS> (847)
51322-75-9

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (848)
4065

>  <Formula> (848)
C25H40ClN3O8

>  <MolWeight> (848)
546.0534

>  <Cat> (848)
S5540

>  <Name> (848)
Landiolol hydrochloride

>  <Synonyms> (848)
N/A

>  <Target> (848)
others

>  <Form> (848)
hydrochloride 

>  <CAS> (848)
144481-98-1

>  <URL> (848)
http://selleckchem.com/products/.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (849)
4067

>  <Formula> (849)
C21H25NO4

>  <MolWeight> (849)
355.4275

>  <Cat> (849)
S5559

>  <Name> (849)
Tetrahydropalmatine

>  <Form> (849)
free base

>  <CAS> (849)
2934-97-6

$$$$
S4933 Lithium carbonate.cdx
csChFnd80/07282113562D

  6  4  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (850)
4078

>  <Formula> (850)
CHLi2O3

>  <MolWeight> (850)
74.89884

>  <Cat> (850)
S4933

>  <Name> (850)
Lithium carbonate

>  <Synonyms> (850)
Lithobid

>  <Target> (850)
Others

>  <CAS> (850)
554-13-2

>  <URL> (850)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (851)
4083

>  <Formula> (851)
C45H70N12O14S2

>  <MolWeight> (851)
1067.2393

>  <Cat> (851)
P1029

>  <Name> (851)
Oxytocin (Syntocinon)

>  <Form> (851)
Free Base

>  <CAS> (851)
50-56-6

>  <URL> (851)
http://www.selleckchem.com/peptide/Oxytocin-Acetate(Syntocinon).html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (852)
4088

>  <Formula> (852)
C43H67N11O12S2

>  <MolWeight> (852)
994.18858

>  <Cat> (852)
P1025

>  <Name> (852)
Atosiban Acetate

>  <Form> (852)
Acetate

>  <CAS> (852)
90779-69-4

>  <URL> (852)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/07282113562D

239243  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (853)
4089

>  <Formula> (853)
C145H240N44O48S2

>  <MolWeight> (853)
3431.8531

>  <Cat> (853)
P1030

>  <Name> (853)
Salmon Calcitonin Acetate

>  <Form> (853)
Acetate

>  <CAS> (853)
47931-85-1

>  <URL> (853)
http://www.selleckchem.com/peptide/salmon-calcitonin-acetate.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (854)
4091

>  <Formula> (854)
C59H84N16O12

>  <MolWeight> (854)
1209.39826

>  <Cat> (854)
P1013

>  <Name> (854)
Leuprorelin Acetate

>  <Target> (854)
5-alpha Reductase

>  <CAS> (854)
53714-56-0

>  <URL> (854)
http://selleckchem.com/products/leuprorelin-acetate.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (855)
4092

>  <Formula> (855)
C56H78N16O12

>  <MolWeight> (855)
1167.31852

>  <Cat> (855)
P1023

>  <Name> (855)
Alarelin Acetate

>  <CAS> (855)
79561-22-1

>  <URL> (855)
http://selleckchem.com/products/alarelin-acetate.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (856)
4093

>  <Formula> (856)
C52H74N16O15S2

>  <MolWeight> (856)
1227.37216

>  <Cat> (856)
P1034

>  <Name> (856)
Terlipressin Acetate

>  <Target> (856)
5-alpha Reductase

>  <CAS> (856)
14636-12-5

>  <URL> (856)
http://selleckchem.com/products/terlipressin-acetate.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (857)
4094

>  <Formula> (857)
C52H75N13O14

>  <MolWeight> (857)
1106.2306

>  <Cat> (857)
P1085

>  <Name> (857)
Angiotensin II human Acetate

>  <Target> (857)
Gq

>  <CAS> (857)
68521-88-0

>  <URL> (857)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07282113562D

 78 80  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (858)
4096

>  <Formula> (858)
C48H68N14O14S2

>  <MolWeight> (858)
1129.26892

>  <Cat> (858)
P1084

>  <Name> (858)
Desmopressin Acetate

>  <Synonyms> (858)
DDAVP

>  <Target> (858)
V2 receptors

>  <CAS> (858)
16679-58-6(free base)

$$$$
Azasetron hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (859)
4097

>  <Formula> (859)
C17H21Cl2N3O3

>  <MolWeight> (859)
386.27294

>  <Cat> (859)
S2106

>  <Name> (859)
Azasetron HCl

>  <Synonyms> (859)
N/A

>  <Target> (859)
5-HT Receptor

>  <Form> (859)
HCl

>  <CAS> (859)
123040-16-4

>  <URL> (859)
http://www.selleckchem.com/products/azasetron-hcl.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (860)
4098

>  <Formula> (860)
C22H24N2O7S

>  <MolWeight> (860)
460.50016

>  <Cat> (860)
S8034

>  <Name> (860)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (860)
N/A

>  <Target> (860)
PDE

>  <Form> (860)
Free Base

>  <CAS> (860)
608141-41-9

>  <URL> (860)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
S9407 Angoroside C.cdx
csChFnd80/07282113562D

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4139

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S9407

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Angoroside C

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free base

>  <CAS> (861)
115909-22-3

$$$$
S9413 Yangonin.cdx
csChFnd80/07282113562D

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4145

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C15H14O4

>  <MolWeight> (862)
258.26926

>  <Cat> (862)
S9413

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Yangonin

>  <Form> (862)
free base

>  <CAS> (862)
500-62-9

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/07282113562D

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4151

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C20H20O8

>  <MolWeight> (863)
388.368

>  <Cat> (863)
S9421

>  <Name> (863)
Demethylnobiletin

>  <Form> (863)
free base

>  <CAS> (863)
2174-59-6

$$$$
S9425 Trifolirhizin.cdx
csChFnd80/07282113562D

 34 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (864)
4155

>  <Formula> (864)
C22H22O10

>  <MolWeight> (864)
446.40408

>  <Cat> (864)
S9425

>  <Name> (864)
Trifolirhizin

>  <Form> (864)
free base

>  <CAS> (864)
6807-83-6

$$$$

csChFnd80/07282113562D

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4179

>  <Formula> (865)
C9H12O2

>  <MolWeight> (865)
152.19038

>  <Cat> (865)
S5835

>  <Name> (865)
3-(4-Hydroxyphenyl)-1-propanol

>  <Synonyms> (865)
N/A

>  <Target> (865)
Others

>  <Form> (865)
Free Base

>  <CAS> (865)
10210-17-0

>  <URL> (865)
http://www.selleckchem.com/products/3-4-hydroxyphenyl-1-propanol.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (866)
4180

>  <Formula> (866)
C10H14N4O2

>  <MolWeight> (866)
222.24376

>  <Cat> (866)
S5836

>  <Name> (866)
IBMX

>  <Synonyms> (866)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (866)
PDE

>  <Form> (866)
Free Base

>  <CAS> (866)
28822-58-4

>  <URL> (866)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/07282113562D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (867)
4181

>  <Formula> (867)
C9H12N2O4S

>  <MolWeight> (867)
244.26758

>  <Cat> (867)
S5837

>  <Name> (867)
BRL-50481

>  <Synonyms> (867)
N/A

>  <Target> (867)
PDE

>  <Form> (867)
Free Base

>  <CAS> (867)
433695-36-4

>  <URL> (867)
http://www.selleckchem.com/products/brl-50481.html

$$$$

csChFnd80/07282113562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (868)
4186

>  <Formula> (868)
C26H37N5O2

>  <MolWeight> (868)
451.60428

>  <Cat> (868)
S5842

>  <Name> (868)
Cabergoline

>  <Synonyms> (868)
FCE-21336

>  <Target> (868)
Dopamine Receptor

>  <Form> (868)
Free Base

>  <CAS> (868)
81409-90-7

>  <URL> (868)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/07282113562D

 39 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (869)
4187

>  <Formula> (869)
C25H36N4O10

>  <MolWeight> (869)
552.57414

>  <Cat> (869)
S5843

>  <Name> (869)
Cinitapride Hydrogen Tartrate

>  <Synonyms> (869)
N/A

>  <Target> (869)
5-HT Receptor

>  <Form> (869)
Hydrogen Tartrate

>  <CAS> (869)
1207859-16-2

>  <URL> (869)
http://www.selleckchem.com/products/cinitapride-hydrogen-tartrate.html

$$$$

csChFnd80/07282113562D

 55 58  0  0  0  0  0  0  0  0999 V2000
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   13.3526    6.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627    7.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0852    4.6234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6868    4.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4836    4.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0852    6.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0852    3.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 33 35  1  0  0  0  0
 34 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 38 41  1  0  0  0  0
 38 42  2  0  0  0  0
 39 43  2  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  2  0  0  0  0
 43 47  1  0  0  0  0
 44 47  2  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 50  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 51 55  2  0  0  0  0
M  END
>  <Mol_ID> (870)
4188

>  <Formula> (870)
C44H56N2O8S

>  <MolWeight> (870)
772.98904

>  <Cat> (870)
S5844

>  <Name> (870)
Lobelin sulphate

>  <Synonyms> (870)
N/A

>  <Target> (870)
AChR

>  <Form> (870)
sulphate

>  <CAS> (870)
134-64-5

>  <URL> (870)
http://www.selleckchem.com/products/lobelin-sulphate.html

$$$$

csChFnd80/07282113562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6480    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    3.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    5.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    3.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    4.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    4.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    4.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982    3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0935    4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 12  9  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
>  <Mol_ID> (871)
4195

>  <Formula> (871)
C14H22ClN3O2

>  <MolWeight> (871)
299.79638

>  <Cat> (871)
S5862

>  <Name> (871)
Metoclopramide

>  <Synonyms> (871)
N/A

>  <Target> (871)
Dopamine Receptor

>  <Form> (871)
Free Base

>  <CAS> (871)
364-62-5

>  <URL> (871)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.1830    3.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9798    2.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1289    4.4286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5212    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    2.9827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0477    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    4.9103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9094    5.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309    3.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    2.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7332    4.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    5.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    5.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788    7.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    6.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6955    8.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    3.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    1.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  6  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (872)
4200

>  <Formula> (872)
C21H28O5

>  <MolWeight> (872)
360.44402

>  <Cat> (872)
S5869

>  <Name> (872)
Cortisone

>  <Form> (872)
Free Base

>  <CAS> (872)
53-06-5

$$$$

csChFnd80/07282113562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (873)
4201

>  <Formula> (873)
C18H17NO5

>  <MolWeight> (873)
327.33128

>  <Cat> (873)
S5871

>  <Name> (873)
Trans-Tranilast

>  <Form> (873)
Free Base

>  <CAS> (873)
70806-55-2

$$$$

csChFnd80/07282113562D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9348    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7246    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9348    4.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2621    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7246    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2621    4.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7246    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6945    5.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0736    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0150    5.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4845    7.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3567    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9348    1.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246    3.5130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    1.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9211    5.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  3 31  1  1  0  0  0
M  END
>  <Mol_ID> (874)
4202

>  <Formula> (874)
C24H32O4

>  <MolWeight> (874)
384.50848

>  <Cat> (874)
S5872

>  <Name> (874)
17-Beta-Estradiol-3,17-Dipropionate

>  <Form> (874)
Free Base

>  <CAS> (874)
113-38-2

$$$$

csChFnd80/07282113562D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5810    4.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9242    6.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8069    5.5801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6090    5.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    6.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0329    7.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    8.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    4.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2721    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0517    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    4.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9141    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8998    4.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1226    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    3.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    7.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    4.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    7.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4643    4.9339    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  1  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (875)
4203

>  <Formula> (875)
C17H28BrNO7

>  <MolWeight> (875)
438.31072

>  <Cat> (875)
S5873

>  <Name> (875)
Scopolamine HBr trihydrate

>  <Form> (875)
HBr trihydrate

>  <CAS> (875)
6533-68-2

$$$$

csChFnd80/07282113562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    0.5935    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (876)
4205

>  <Formula> (876)
C10H16ClNO

>  <MolWeight> (876)
201.69314

>  <Cat> (876)
S5900

>  <Name> (876)
Edrophonium chloride

>  <Synonyms> (876)
N/A

>  <Target> (876)
AChR

>  <Form> (876)
chloride

>  <CAS> (876)
116-38-1

>  <URL> (876)
http://www.selleckchem.com/products/edrophonium-chloride.html

$$$$

csChFnd80/07282113562D

 63 68  0  0  0  0  0  0  0  0999 V2000
    2.4165   10.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    9.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    8.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    9.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413   10.7868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   11.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620   13.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   13.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698   10.9150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066   11.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066   13.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372   12.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941   11.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0636   10.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559   10.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2788   11.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7094   12.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3170   12.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663   11.3710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7810    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9935    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2059    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2059    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9935    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2555    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5344    3.6233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4712    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7712    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4018    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8587    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4281    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8205    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6434    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0739    5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6816    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0309    4.0793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0028    7.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  1  0  0  0
 34 39  1  1  0  0  0
 36 40  1  1  0  0  0
 33 41  1  6  0  0  0
 35 42  1  6  0  0  0
 38 43  1  0  0  0  0
 40 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 40  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 51  2  0  0  0  0
 53 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 56  1  0  0  0  0
 59 62  1  0  0  0  0
M  END
>  <Mol_ID> (877)
4206

>  <Formula> (877)
C48H52F2O11S2

>  <MolWeight> (877)
907.0466864

>  <Cat> (877)
S5901

>  <Name> (877)
Canagliflozin hemihydrate

>  <Synonyms> (877)
N/A

>  <Target> (877)
SGLT

>  <Form> (877)
hemihydrate

>  <CAS> (877)
928672-86-0

>  <URL> (877)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/07282113562D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321    2.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    2.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675    0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9787    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    4.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0219    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <Mol_ID> (878)
4224

>  <Formula> (878)
C20H34ClN3O4

>  <MolWeight> (878)
415.95466

>  <Cat> (878)
S5923

>  <Name> (878)
Celiprolol hydrochloride

>  <Synonyms> (878)
N/A

>  <Target> (878)
Adrenergic Receptor

>  <Form> (878)
hydrochloride

>  <CAS> (878)
57470-78-7

>  <URL> (878)
http://www.selleckchem.com/products/celiprolol-hydrochloride.html

$$$$

csChFnd80/07282113562D

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.0622    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6995    0.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4249    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    6.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 27  1  1  0  0  0
 10 12  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (879)
4226

>  <Formula> (879)
C21H27ClN2O5

>  <MolWeight> (879)
422.90248

>  <Cat> (879)
S5925

>  <Name> (879)
Olodaterol hydrochloride

>  <Synonyms> (879)
BI-1744 HCl

>  <Target> (879)
Adrenergic Receptor

>  <Form> (879)
hydrochloride

>  <CAS> (879)
869477-96-3

>  <URL> (879)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/07282113562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (880)
4227

>  <Formula> (880)
C17H27Cl2NO

>  <MolWeight> (880)
332.30838

>  <Cat> (880)
S5926

>  <Name> (880)
Pitolisant hydrochloride

>  <Synonyms> (880)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (880)
Histamine Receptor

>  <Form> (880)
hydrochloride

>  <CAS> (880)
903576-44-3

>  <URL> (880)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/07282113562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8180    3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    2.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116    3.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4082    4.6833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6058    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    3.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    4.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2786    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4082    6.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7862    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2683    2.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  2  0  0  0  0
  3  2  1  1  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
 14  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
  7 19  1  1  0  0  0
 17  9  2  0  0  0  0
 16 10  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 18 15  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (881)
4231

>  <Formula> (881)
C14H18Cl2N2O

>  <MolWeight> (881)
301.21152

>  <Cat> (881)
S5930

>  <Name> (881)
PNU 282987

>  <Synonyms> (881)
N/A

>  <Target> (881)
AChR

>  <Form> (881)
Free Base

>  <CAS> (881)
123464-89-1

>  <URL> (881)
http://www.selleckchem.com/products/pnu-282987.html

$$$$

csChFnd80/07282113562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4385    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    4.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    6.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    8.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    0.6986    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (882)
4232

>  <Formula> (882)
C18H15NO4

>  <MolWeight> (882)
309.316

>  <Cat> (882)
S5931

>  <Name> (882)
BQCA

>  <Synonyms> (882)
benzylquinolone carboxylic acid

>  <Target> (882)
AChR

>  <Form> (882)
Free Base

>  <CAS> (882)
338747-41-4

>  <URL> (882)
http://www.selleckchem.com/products/bqca.html

$$$$

csChFnd80/07282113562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.0960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9160    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7046    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1270    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1284    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3458    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3485    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1351    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7730    3.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  8 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 20 24  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 20 31  1  6  0  0  0
M  END
>  <Mol_ID> (883)
4234

>  <Formula> (883)
C25H32N2O4

>  <MolWeight> (883)
424.53258

>  <Cat> (883)
S5935

>  <Name> (883)
Alvimopan

>  <Synonyms> (883)
LY 246736, ADL 8-2698

>  <Target> (883)
Opioid Receptor

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Free Base

>  <CAS> (883)
156053-89-3

>  <URL> (883)
http://www.selleckchem.com/products/alvimopan.html

$$$$

csChFnd80/07282113562D

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4235

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C19H33NO2

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307.47082

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S5950

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Fingolimod

>  <Form> (884)
Free Base

>  <CAS> (884)
162359-55-9

$$$$

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>  <MolWeight> (885)
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>  <Cat> (885)
S8749

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N/A

>  <Target> (885)
Rho

>  <Form> (885)
Free Base

>  <CAS> (885)
2097938-73-1

>  <URL> (885)
http://www.selleckchem.com/products/mbq-167.html

$$$$
S9006 Perillartine.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (886)
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>  <Formula> (886)
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>  <MolWeight> (886)
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>  <Cat> (886)
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Perillartine

>  <Form> (886)
free base

>  <CAS> (886)
30950-27-7

$$$$
S9039 Albiflorin.cdx
csChFnd80/07282113562D

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>  <Formula> (887)
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>  <Form> (887)
free base

>  <CAS> (887)
39011-90-0

$$$$
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csChFnd80/07282113562D

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>  <Cat> (888)
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free base

>  <CAS> (888)
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$$$$
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M  END
>  <Mol_ID> (889)
4294

>  <Formula> (889)
C19H21NO4

>  <MolWeight> (889)
327.37434

>  <Cat> (889)
S9050

>  <Name> (889)
Boldine

>  <Form> (889)
free base

>  <CAS> (889)
476-70-0

$$$$
S9054 Pectolinarin.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (890)
4298

>  <Formula> (890)
C29H34O15

>  <MolWeight> (890)
622.57126

>  <Cat> (890)
S9054

>  <Name> (890)
Pectolinarin

>  <Form> (890)
free base

>  <CAS> (890)
28978-02-1

$$$$
S9069 Jatrorrhizine chloride.cdx
csChFnd80/07282113562D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (891)
4313

>  <Formula> (891)
C20H20ClNO4

>  <MolWeight> (891)
373.8301

>  <Cat> (891)
S9069

>  <Name> (891)
Jatrorrhizine chloride

>  <CAS> (891)
6681-15-8

$$$$
S9079 Ginsenoside Rb2.cdx
csChFnd80/07282113562D

 78 85  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (892)
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>  <MolWeight> (892)
1079.2685

>  <Cat> (892)
S9079

>  <Name> (892)
Ginsenoside Rb2

>  <Form> (892)
free base

>  <CAS> (892)
11021-13-9

$$$$
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>  <Mol_ID> (893)
4330

>  <Formula> (893)
C36H56O12

>  <MolWeight> (893)
680.82264

>  <Cat> (893)
S9087

>  <Name> (893)
Tenuifolin

>  <Form> (893)
free base

>  <CAS> (893)
20183-47-5

$$$$

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>  <Mol_ID> (894)
4343

>  <Formula> (894)
C20H28O5

>  <MolWeight> (894)
348.43332

>  <Cat> (894)
S9101

>  <Name> (894)
Ingenol

>  <Form> (894)
free base

>  <CAS> (894)
30220-46-3

$$$$
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M  END
>  <Mol_ID> (895)
4355

>  <Formula> (895)
C22H20O11

>  <MolWeight> (895)
460.3876

>  <Cat> (895)
S9115

>  <Name> (895)
Wogonoside

>  <Form> (895)
free base

>  <CAS> (895)
51059-44-0

$$$$
S9138 Picfeltarraenin IA.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (896)
4373

>  <Formula> (896)
C41H62O13

>  <MolWeight> (896)
762.92318

>  <Cat> (896)
S9138

>  <Name> (896)
Picfeltarraenin IA

>  <Form> (896)
free base

>  <CAS> (896)
97230-47-2

$$$$
S9154 Chelidonine.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (897)
4386

>  <Formula> (897)
C20H19NO5

>  <MolWeight> (897)
353.36856

>  <Cat> (897)
S9154

>  <Name> (897)
Chelidonine

>  <Form> (897)
free base

>  <CAS> (897)
476-32-4

$$$$
S9173 Sec-O-Glucosylhamaudol.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (898)
4399

>  <Formula> (898)
C21H26O10

>  <MolWeight> (898)
438.42514

>  <Cat> (898)
S9173

>  <Name> (898)
Sec-O-Glucosylhamaudol

>  <Form> (898)
free base

>  <CAS> (898)
80681-44-3

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/07282113562D

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    0.0000    1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (899)
4400

>  <Formula> (899)
C11H6O4

>  <MolWeight> (899)
202.16294

>  <Cat> (899)
S9174

>  <Name> (899)
Xanthotoxol

>  <Form> (899)
free base

>  <CAS> (899)
2009-24-7

$$$$
S9176 Pimpinellin.cdx
csChFnd80/07282113562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    6.4157    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
    2.4249    2.1000    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
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (900)
4401

>  <Formula> (900)
C13H10O5

>  <MolWeight> (900)
246.2155

>  <Cat> (900)
S9176

>  <Name> (900)
Pimpinellin

>  <CAS> (900)
131-12-4

$$$$
S9179 Catharanthine hemitartrate.cdx
csChFnd80/07282113562D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.7877    8.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3885    9.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    8.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    9.5262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1709   10.9095    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1568    8.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    9.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    6.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5225   11.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    6.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    9.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   11.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7486    9.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   11.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278    5.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6041    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.3916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    6.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  4  1  0  0  0  0
 11 14  1  0  0  0  0
 12  1  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 14 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
 13 16  1  0  0  0  0
  9 10  2  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  1  8  1  1  0  0  0
  9  3  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 29  2  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 30  1  0  0  0  0
 36 29  1  0  0  0  0
  8 37  2  0  0  0  0
M  END
>  <Mol_ID> (901)
4403

>  <Formula> (901)
C25H30N2O8

>  <MolWeight> (901)
486.5143

>  <Cat> (901)
S9179

>  <Name> (901)
Catharanthine hemitartrate

>  <Form> (901)
free base

>  <CAS> (901)
4168-17-6

$$$$
S9219 Huperzine B.cdx
csChFnd80/07282113562D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.6253    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    2.1220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    4.9054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4159    2.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4178    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2152    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4056    5.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    5.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
  9 15  1  1  0  0  0
  5  9  1  0  0  0  0
  8 16  1  1  0  0  0
  6  7  1  0  0  0  0
 10 17  1  1  0  0  0
  7  8  1  0  0  0  0
  3 18  2  0  0  0  0
  8 10  1  0  0  0  0
 16 19  2  0  0  0  0
 15 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (902)
4427

>  <Formula> (902)
C16H20N2O

>  <MolWeight> (902)
256.3428

>  <Cat> (902)
S9219

>  <Name> (902)
Huperzine B

>  <Form> (902)
free base

>  <CAS> (902)
103548-82-9

$$$$
S9239 Isocorynoxeine.cdx
csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6410    4.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    6.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    6.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    7.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    6.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2499    6.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    5.5933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4799    4.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8369    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0261    6.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4 20  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 13 17  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  6  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  0  0  0  0
  1 18  1  0  0  0  0
  8 19  1  1  0  0  0
 19  5  2  0  0  0  0
 11 21  1  6  0  0  0
  5  2  1  0  0  0  0
 15 22  1  0  0  0  0
  9  6  1  0  0  0  0
 18 23  2  0  0  0  0
  9 12  1  0  0  0  0
 16 24  2  0  0  0  0
 10 14  1  0  0  0  0
 21 25  2  0  0  0  0
 13 11  1  0  0  0  0
 17 26  2  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  6  0  0  0
M  END
>  <Mol_ID> (903)
4446

>  <Formula> (903)
C22H26N2O4

>  <MolWeight> (903)
382.45284

>  <Cat> (903)
S9239

>  <Name> (903)
Isocorynoxeine

>  <Form> (903)
free base

>  <CAS> (903)
51014-29-0

$$$$
S9249 Securinine.cdx
csChFnd80/07282113562D

 17 20  0  0  0  0  0  0  0  0999 V2000
    3.4418    2.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3734    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0476    3.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3442    5.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    6.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    3.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
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 11 10  2  0  0  0  0
 16 15  1  0  0  0  0
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  7  5  1  6  0  0  0
M  END
>  <Mol_ID> (904)
4454

>  <Formula> (904)
C13H15NO2

>  <MolWeight> (904)
217.2637

>  <Cat> (904)
S9249

>  <Name> (904)
Securinine

>  <Form> (904)
free base

>  <CAS> (904)
5610-40-2

$$$$
S9252 Corydaline.cdx
csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (905)
4457

>  <Formula> (905)
C22H27NO4

>  <MolWeight> (905)
369.45408

>  <Cat> (905)
S9252

>  <Name> (905)
Corydaline

>  <Form> (905)
free base

>  <CAS> (905)
518-69-4

$$$$
S9258 (+)-Isocorynoline.cdx
csChFnd80/07282113562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8516    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (906)
4463

>  <Formula> (906)
C20H23NO4

>  <MolWeight> (906)
341.40092

>  <Cat> (906)
S9258

>  <Name> (906)
(+)-Isocorynoline

>  <Form> (906)
free base

>  <CAS> (906)
475-67-2

$$$$
S9260 Nodakenin.cdx
csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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 29 26  1  0  0  0  0
M  END
>  <Mol_ID> (907)
4465

>  <Formula> (907)
C20H24O9

>  <MolWeight> (907)
408.39916

>  <Cat> (907)
S9260

>  <Name> (907)
Nodakenin

>  <Form> (907)
free base

>  <CAS> (907)
495-31-8

$$$$
S9285 Fargesin.cdx
csChFnd80/07282113562D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (908)
4482

>  <Formula> (908)
C21H22O6

>  <MolWeight> (908)
370.39578

>  <Cat> (908)
S9285

>  <Name> (908)
Fargesin

>  <Form> (908)
free base

>  <CAS> (908)
31008-19-2

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (909)
4498

>  <Formula> (909)
C17H26O11

>  <MolWeight> (909)
406.38174

>  <Cat> (909)
S9307

>  <Name> (909)
Shanzhiside methyl ester

>  <Form> (909)
free base

>  <CAS> (909)
64421-28-9

$$$$
S9326 Scopolamine.cdx
csChFnd80/07282113562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.5551    3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
  2 10  1  6  0  0  0
  9 22  1  0  0  0  0
M  END
>  <Mol_ID> (910)
4513

>  <Formula> (910)
C17H21NO4

>  <MolWeight> (910)
303.35294

>  <Cat> (910)
S9326

>  <Name> (910)
Scopolamine

>  <Form> (910)
free base

>  <CAS> (910)
51-34-3

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/07282113562D

 71 75  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (911)
4514

>  <Formula> (911)
C49H66N10O10S2

>  <MolWeight> (911)
1019.23934

>  <Cat> (911)
P1017

>  <Name> (911)
Octreotide Acetate

>  <Form> (911)
Acetate

>  <CAS> (911)
79517-01-4

$$$$
S5385 Imidafenacin.cdx
csChFnd80/07282113562D

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 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (912)
4518

>  <Formula> (912)
C20H21N3O

>  <MolWeight> (912)
319.40024

>  <Cat> (912)
S5385

>  <Name> (912)
Imidafenacin

>  <Target> (912)
mAChR

>  <Form> (912)
free base

>  <CAS> (912)
170105-16-5 

>  <URL> (912)
http://selleckchem.com/products/.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/07282113562D

 22 23  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
    4.8498    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
    7.2746    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
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 15 20  2  0  0  0  0
  7 20  1  0  0  0  0
 10 21  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (913)
4519

>  <Formula> (913)
C18H19Cl2NS

>  <MolWeight> (913)
352.32116

>  <Cat> (913)
S5399

>  <Name> (913)
Chlorprothixene hydrochloride

>  <Target> (913)
AmpC Beta-Lactamase

>  <Form> (913)
free base

>  <CAS> (913)
6469-93-8

>  <URL> (913)
http://selleckchem.com/products/.html

$$$$
S5400 3-chloro-5-hydroxybenzoic Acid.cdx
csChFnd80/07282113562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (914)
4520

>  <Formula> (914)
C7H5ClO3

>  <MolWeight> (914)
172.5658

>  <Cat> (914)
S5400

>  <Name> (914)
3-chloro-5-hydroxybenzoic Acid

>  <Target> (914)
FKSG80

>  <Form> (914)
free base

>  <CAS> (914)
53984-36-4

>  <URL> (914)
http://selleckchem.com/products/.html

$$$$
S5581 Olmesartan.cdx
csChFnd80/07282113562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.0004    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    1.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    7.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0626    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2750    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2750    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2750    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (915)
4524

>  <Formula> (915)
C24H26N6O3

>  <MolWeight> (915)
446.50164

>  <Cat> (915)
S5581

>  <Name> (915)
Olmesartan

>  <Target> (915)
Angiotensin Receptor

>  <Form> (915)
free base

>  <CAS> (915)
144689-24-7

>  <URL> (915)
http://selleckchem.com/products/.html

$$$$
S5238 Solifenacin.cdx
csChFnd80/07282113562D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    3.9900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7632    3.4776    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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  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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  1 14  1  1  0  0  0
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 25 13  1  6  0  0  0
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 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (916)
4527

>  <Formula> (916)
C23H26N2O2

>  <MolWeight> (916)
362.46474

>  <Cat> (916)
S5238

>  <Name> (916)
Solifenacin

>  <Form> (916)
free base

>  <CAS> (916)
242478-37-1

$$$$
S5564 Xylazine.cdx
csChFnd80/07282113562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (917)
4534

>  <Formula> (917)
C12H16N2S

>  <MolWeight> (917)
220.33384

>  <Cat> (917)
S5564

>  <Name> (917)
Xylazine

>  <Target> (917)
Adrenergic Receptor

>  <Form> (917)
free base

>  <CAS> (917)
7361-61-7

>  <URL> (917)
http://selleckchem.com/products/.html

$$$$
S5701 Alvimopan dihydrate.cdx
csChFnd80/07282113562D

 33 33  0  0  0  0  0  0  0  0999 V2000
   13.7373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9040    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1390    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3879    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (918)
4538

>  <Formula> (918)
C25H36N2O6

>  <MolWeight> (918)
460.56314

>  <Cat> (918)
S5701

>  <Name> (918)
Alvimopan dihydrate

>  <Target> (918)
Others

>  <Form> (918)
free base

>  <CAS> (918)
170098-38-1 

>  <URL> (918)
http://selleckchem.com/products/.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (919)
4546

>  <Formula> (919)
C26H33NO9

>  <MolWeight> (919)
503.54152

>  <Cat> (919)
S5507

>  <Name> (919)
Trimebutine maleate

>  <Target> (919)
Lamin A Splicing

>  <CAS> (919)
34140-59-5

>  <URL> (919)
http://selleckchem.com/products/.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/07282113562D

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A   36
?0.5H2O?
M  END
>  <Mol_ID> (920)
4550

>  <Formula> (920)
C24H29N2O8PR

>  <MolWeight> (920)
504.469421

>  <Cat> (920)
S5703

>  <Name> (920)
Carvedilol Phosphate

>  <Target> (920)
Others

>  <Form> (920)
free base

>  <CAS> (920)
610309-89-2 

>  <URL> (920)
http://selleckchem.com/products/.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (921)
4552

>  <Formula> (921)
C127H203N45O39S3

>  <MolWeight> (921)
3080.44382

>  <Cat> (921)
P1087

>  <Name> (921)
Carperitide Acetate

>  <Target> (921)
Others

>  <Form> (921)
free base

>  <CAS> (921)
89213-87-6

>  <URL> (921)
http://selleckchem.com/products/.html

$$$$
S5280 Dimemorfan phosphate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (922)
4553

>  <Formula> (922)
C18H28NO4P

>  <MolWeight> (922)
353.392981

>  <Cat> (922)
S5280

>  <Name> (922)
Dimemorfan phosphate

>  <Target> (922)
ER-alpha

>  <CAS> (922)
36304-84-4

>  <URL> (922)
http://selleckchem.com/products/.html

$$$$
S5288 Estropipate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (923)
4555

>  <Formula> (923)
C22H32N2O5S

>  <MolWeight> (923)
436.56488

>  <Cat> (923)
S5288

>  <Name> (923)
Estropipate

>  <Target> (923)
Estrogen Receptor/ERR

>  <CAS> (923)
7280-37-7

>  <URL> (923)
http://selleckchem.com/products/.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (924)
4560

>  <Formula> (924)
C25H33Cl2N5O2

>  <MolWeight> (924)
506.46782

>  <Cat> (924)
S5398

>  <Name> (924)
Nefazodone hydrochloride

>  <Target> (924)
5-HT Receptor

>  <Form> (924)
free base

>  <CAS> (924)
82752-99-6

>  <URL> (924)
http://selleckchem.com/products/.html

$$$$
S9327 Carboprost.cdx
csChFnd80/07282113562D

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 10  7  1  6  0  0  0
M  END
>  <Mol_ID> (925)
4564

>  <Formula> (925)
C21H36O5

>  <MolWeight> (925)
368.50754

>  <Cat> (925)
S9327

>  <Name> (925)
Carboprost

>  <Form> (925)
free base

>  <CAS> (925)
35700-23-3

$$$$
S5619 Betahistine.cdx
csChFnd80/07282113562D

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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (926)
4588

>  <Formula> (926)
C8H12N2

>  <MolWeight> (926)
136.19428

>  <Cat> (926)
S5619

>  <Name> (926)
Betahistine

>  <Target> (926)
Histamine Receptor

>  <Form> (926)
free base

>  <CAS> (926)
5638-76-6

>  <URL> (926)
http://selleckchem.com/products/.html

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (927)
4616

>  <Formula> (927)
C17H24Cl2N4O

>  <MolWeight> (927)
371.30466

>  <Cat> (927)
S5663

>  <Name> (927)
Minaprine dihydrochloride

>  <Target> (927)
Others

>  <Form> (927)
free base

>  <CAS> (927)
25905-77-5

>  <URL> (927)
http://selleckchem.com/products/.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (928)
4621

>  <Formula> (928)
C44H43ClN2O8

>  <MolWeight> (928)
763.27382

>  <Cat> (928)
S5649

>  <Name> (928)
Hydroxyzine pamoate

>  <Target> (928)
H1-receptor

>  <Form> (928)
free base

>  <CAS> (928)
10246-75-0

>  <URL> (928)
http://selleckchem.com/products/.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (929)
4624

>  <Formula> (929)
C13H22N4O3S

>  <MolWeight> (929)
314.40378

>  <Cat> (929)
S5662

>  <Name> (929)
Ranitidine

>  <Target> (929)
Histamine Receptor

>  <Form> (929)
free base

>  <CAS> (929)
66357-35-5

>  <URL> (929)
http://selleckchem.com/products/.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/07282113562D

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M  END
>  <Mol_ID> (930)
4625

>  <Formula> (930)
C18H24ClNO

>  <MolWeight> (930)
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>  <Name> (930)
Orphenadrine Hydrochloride

>  <Target> (930)
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>  <Form> (930)
free base

>  <CAS> (930)
341-69-5

>  <URL> (930)
http://selleckchem.com/products/.html

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/07282113562D

 13 12  0  0  0  0  0  0  0  0999 V2000
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Carvedilol EP IMpurity E

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free base

>  <CAS> (931)
64464-07-9

>  <URL> (931)
http://selleckchem.com/products/.html

$$$$
S9363 Coumarin 151.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (932)
4651

>  <Formula> (932)
C10H6F3NO2

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229.1553496

>  <Cat> (932)
S9363

>  <Name> (932)
Coumarin 151

>  <Form> (932)
free base

>  <CAS> (932)
53518-15-3

$$$$
S4281 Tasimelteon.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (933)
4657

>  <Formula> (933)
C15H19NO2

>  <MolWeight> (933)
245.31686

>  <Cat> (933)
S4281

>  <Name> (933)
Tasimelteon

>  <Target> (933)
Melatonin Receptor

>  <Form> (933)
free base

>  <CAS> (933)
609799-22-6  

>  <URL> (933)
http://selleckchem.com/products/.html

$$$$
S5067 Losartan.cdx
csChFnd80/07282113562D

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>  <Mol_ID> (934)
4659

>  <Formula> (934)
C22H23ClN6O

>  <MolWeight> (934)
422.91062

>  <Cat> (934)
S5067

>  <Name> (934)
Losartan

>  <Target> (934)
Angiotensin Receptor

>  <Form> (934)
free base

>  <CAS> (934)
114798-26-4

>  <URL> (934)
http://selleckchem.com/products/.html

$$$$
S5217 Arformoterol Tartrate.cdx
csChFnd80/07282113562D

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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (935)
4661

>  <Formula> (935)
C23H30N2O10

>  <MolWeight> (935)
494.4917

>  <Cat> (935)
S5217

>  <Name> (935)
Arformoterol Tartrate

>  <Synonyms> (935)
(R,R)-Formoterol

>  <Target> (935)
Others

>  <Form> (935)
Tartrate

>  <CAS> (935)
200815-49-2

>  <URL> (935)
http://selleckchem.com/products/.html

$$$$
S5676 Zearalenone.cdx
csChFnd80/07282113562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6552    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (936)
4664

>  <Formula> (936)
C18H22O5

>  <MolWeight> (936)
318.36428

>  <Cat> (936)
S5676

>  <Name> (936)
Zearalenone

>  <Target> (936)
ER

>  <Form> (936)
free base

>  <CAS> (936)
17924-92-4

>  <URL> (936)
http://selleckchem.com/products/.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/07282113562D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.6012    7.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    7.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    6.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0008    4.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.9980    7.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3117    8.4649    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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  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
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  8 13  1  0  0  0  0
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 11 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 27 30  1  0  0  0  0
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 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (937)
4665

>  <Formula> (937)
C26H33ClN2O5

>  <MolWeight> (937)
489.00362

>  <Cat> (937)
S5728

>  <Name> (937)
Delapril Hydrochloride

>  <Target> (937)
RXRA

>  <Form> (937)
hydrochloride 

>  <CAS> (937)
83435-67-0 

>  <URL> (937)
http://selleckchem.com/products/.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/07282113562D

 29 32  0  0  0  0  0  0  0  0999 V2000
   12.4779    9.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2655    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0531    9.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0531    4.8083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2655    4.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
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 13 14  1  0  0  0  0
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 17 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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M  END
>  <Mol_ID> (938)
4669

>  <Formula> (938)
C24H28N2O3

>  <MolWeight> (938)
392.49072

>  <Cat> (938)
S5654

>  <Name> (938)
Indacaterol

>  <Synonyms> (938)
N/A

>  <Target> (938)
Adrenergic Receptor

>  <Form> (938)
free base

>  <CAS> (938)
312753-06-3

>  <URL> (938)
http://selleckchem.com/products/indacaterol.html

$$$$
S5655 Venlafaxine.cdx
csChFnd80/07282113562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7534    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1322    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  1  5  1  0  0  0  0
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  2  7  1  0  0  0  0
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  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
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  8 13  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (939)
4670

>  <Formula> (939)
C17H27NO2

>  <MolWeight> (939)
277.40178

>  <Cat> (939)
S5655

>  <Name> (939)
Venlafaxine

>  <Synonyms> (939)
Wy 45030

>  <Target> (939)
5-HT Receptor

>  <CAS> (939)
93413-69-5

>  <URL> (939)
http://selleckchem.com/products/venlafaxine.html

$$$$
S5659 Emedastine.cdx
csChFnd80/07282113562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5671    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7906    6.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    2.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    7.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3224    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    8.8461    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (940)
4672

>  <Formula> (940)
C17H26N4O

>  <MolWeight> (940)
302.41454

>  <Cat> (940)
S5659

>  <Name> (940)
Emedastine

>  <Synonyms> (940)
N/A

>  <Target> (940)
Histamine Receptor

>  <Form> (940)
free base

>  <CAS> (940)
87233-61-2

>  <URL> (940)
http://selleckchem.com/products/emedastine.html

$$$$
S5678 trans-Zeatin-riboside.cdx
csChFnd80/07282113562D

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    9.4644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3495    2.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4783    2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4785    5.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8338   10.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    9.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   10.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    9.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   12.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  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  1  0  0  0  0
 14 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
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (941)
4674

>  <Formula> (941)
C15H21N5O5

>  <MolWeight> (941)
351.35774

>  <Cat> (941)
S5678

>  <Name> (941)
trans-Zeatin-riboside

>  <Synonyms> (941)
N/A

>  <Target> (941)
Others

>  <CAS> (941)
6025-53-2

>  <URL> (941)
http://selleckchem.com/products/trans-zeatin-riboside.html

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/07282113562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.4802    2.7303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.9427    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  1  0  0  0  0
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  8 11  1  0  0  0  0
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 11 13  2  0  0  0  0
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  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19  1  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (942)
4675

>  <Formula> (942)
C17H23NO4

>  <MolWeight> (942)
305.36882

>  <Cat> (942)
S5705

>  <Name> (942)
Raceanisodamine

>  <Synonyms> (942)
7¦Â-Hydroxyhyoscyamine

>  <Target> (942)
Others

>  <Form> (942)
free base

>  <CAS> (942)
17659-49-3

>  <URL> (942)
http://selleckchem.com/products/raceanisodamine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (943)
4676

>  <Formula> (943)
C21H28O2

>  <MolWeight> (943)
312.44582

>  <Cat> (943)
S5709

>  <Name> (943)
Norgestrel

>  <Target> (943)
CDK

>  <Form> (943)
free base

>  <CAS> (943)
6533-00-2 

>  <URL> (943)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/07282113562D

 37 43  0  0  0  0  0  0  0  0999 V2000
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 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  1  6  0  0  0
 27 37  1  6  0  0  0
M  END
>  <Mol_ID> (944)
4678

>  <Formula> (944)
C28H36N4O2S

>  <MolWeight> (944)
492.67604

>  <Cat> (944)
S5714

>  <Name> (944)
lurasidone

>  <Synonyms> (944)
SM-13496

>  <Target> (944)
Dopamine Receptor,5-HT Receptor

>  <Form> (944)
free base

>  <CAS> (944)
367514-87-2

>  <URL> (944)
http://selleckchem.com/products/lurasidone.html

$$$$
Tamsulosin.cdx
csChFnd80/07282113562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
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  6 17  1  0  0  0  0
 14 18  2  0  0  0  0
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 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
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M  END
>  <Mol_ID> (945)
4682

>  <Formula> (945)
C20H28N2O5S

>  <MolWeight> (945)
408.51172

>  <Cat> (945)
S1435

>  <Name> (945)
Tamsulosin

>  <Target> (945)
alpha1 adrenoreceptor

>  <CAS> (945)
106133-20-4

>  <URL> (945)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/07282113562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1752    9.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0707    8.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748    6.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003    1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6181    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9621    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 23 24  1  0  0  0  0
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 33 34  1  0  0  0  0
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 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (946)
4683

>  <Formula> (946)
C25H26F6N2O2

>  <MolWeight> (946)
500.4765592

>  <Cat> (946)
S5476

>  <Name> (946)
Rolapitant

>  <Target> (946)
NK1-receptor

>  <CAS> (946)
552292-08-7

>  <URL> (946)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5565 Triflupromazine hydrochloride.cdx
csChFnd80/07282113562D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (947)
4684

>  <Formula> (947)
C18H20ClF3N2S

>  <MolWeight> (947)
388.8780096

>  <Cat> (947)
S5565

>  <Name> (947)
Triflupromazine hydrochloride

>  <Target> (947)
D1/D2 receptor

>  <CAS> (947)
1098-60-8

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (948)
4688

>  <Formula> (948)
C18H18O2

>  <MolWeight> (948)
266.33432

>  <Cat> (948)
S1858

>  <Name> (948)
Dienestrol 

>  <Synonyms> (948)
Restrol

>  <Target> (948)
Others

>  <Form> (948)
Free Base

>  <CAS> (948)
84-17-3

>  <URL> (948)
http://www.selleckchem.com/products/Dienestrol(Restrol).html

$$$$

csChFnd80/07282113562D

 23 22  0  0  0  0  0  0  0  0999 V2000
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    7.2704    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3664    3.5243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    1.1181    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
A   23
0.5H2O
M  END
>  <Mol_ID> (949)
4690

>  <Formula> (949)
C16H23ClN2O3R

>  <MolWeight> (949)
326.81842

>  <Cat> (949)
S2083

>  <Name> (949)
Procaterol HCl

>  <Synonyms> (949)
OPC-2009

>  <Target> (949)
Adrenergic Receptor

>  <Form> (949)
hydrochloride

>  <CAS> (949)
62929-91-3

>  <URL> (949)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/07282113562D

 49 54  0  0  0  0  0  0  0  0999 V2000
    9.5584    8.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5584   10.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2980    8.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    8.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7694   10.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2325   10.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   11.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    9.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9460    6.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051    8.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    6.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051   10.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0722   12.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    9.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404   11.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2244    8.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    5.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0364   11.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390   12.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    8.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   11.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   12.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1670    6.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9396    4.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    7.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417    9.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    5.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    4.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    4.6164    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2750    4.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    0.1725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8349    9.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8781    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 44  1  1  0  0  0
  6  8  1  0  0  0  0
  8 14  1  6  0  0  0
  8 15  1  1  0  0  0
 10 16  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 25 20  1  1  0  0  0
 20 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (950)
4693

>  <Formula> (950)
C33H44BrN5O8S

>  <MolWeight> (950)
750.70016

>  <Cat> (950)
S4309

>  <Name> (950)
Bromocriptine Mesylate

>  <Synonyms> (950)
N/A

>  <Target> (950)
Others

>  <Form> (950)
Mesylate

>  <CAS> (950)
22260-51-1

>  <URL> (950)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/07282113562D

 12  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    1.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (951)
4697

>  <Formula> (951)
C6H17Cl2N3S

>  <MolWeight> (951)
234.19028

>  <Cat> (951)
S4320

>  <Name> (951)
Dimaprit 2HCl

>  <Synonyms> (951)
N/A

>  <Target> (951)
Others

>  <Form> (951)
Dihydrochloride

>  <CAS> (951)
23256-33-9

>  <URL> (951)
http://www.selleckchem.com/products/dimaprit-2hcl.html

$$$$

csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2219    2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    3.5186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4760    4.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0707    2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.4703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9004    4.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3248    4.1459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3527    5.5456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1545    6.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    5.5940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6474    3.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    4.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6926    5.9516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1501    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    6.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    4.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    2.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    2.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2374    8.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    7.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
 14 20  1  1  0  0  0
  4 21  1  1  0  0  0
  9 22  1  1  0  0  0
  7 23  1  6  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  1 26  2  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (952)
4700

>  <Formula> (952)
C22H32O3

>  <MolWeight> (952)
344.48768

>  <Cat> (952)
S4332

>  <Name> (952)
Medrysone

>  <Synonyms> (952)
N/A

>  <Target> (952)
Others

>  <Form> (952)
Free Base

>  <CAS> (952)
2668-66-8

>  <URL> (952)
http://www.selleckchem.com/products/medrysone.html

$$$$

csChFnd80/07282113562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    4.4173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (953)
4701

>  <Formula> (953)
C11H18ClNO3

>  <MolWeight> (953)
247.71852

>  <Cat> (953)
S4338

>  <Name> (953)
Methoxamine HCl

>  <Synonyms> (953)
Vasoxine HCl

>  <Target> (953)
Others

>  <Form> (953)
Hydrochloride

>  <CAS> (953)
61-16-5

>  <URL> (953)
http://www.selleckchem.com/products/methoxamine-hcl.html

$$$$

csChFnd80/07282113562D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    6.9562    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
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (954)
4702

>  <Formula> (954)
C15H24ClNO3

>  <MolWeight> (954)
301.80896

>  <Cat> (954)
S4344

>  <Name> (954)
Oxprenolol HCl

>  <Synonyms> (954)
N/A

>  <Target> (954)
Others

>  <Form> (954)
hydrochloride

>  <CAS> (954)
6452-73-9

>  <URL> (954)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/07282113562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8172    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
  3 18  1  0  0  0  0
 19 20  3  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (955)
4706

>  <Formula> (955)
C20H24N2O4

>  <MolWeight> (955)
356.41556

>  <Cat> (955)
S4380

>  <Name> (955)
Nomifensine Maleate

>  <Synonyms> (955)
N/A

>  <Target> (955)
Others

>  <Form> (955)
Maleate

>  <CAS> (955)
32795-47-4

>  <URL> (955)
http://www.selleckchem.com/products/nomifensine-maleate.html

$$$$

csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (956)
4709

>  <Formula> (956)
C14H20N2O2

>  <MolWeight> (956)
248.3208

>  <Cat> (956)
S4406

>  <Name> (956)
Pindolol

>  <Synonyms> (956)
N/A

>  <Target> (956)
Others

>  <Form> (956)
Free Base

>  <CAS> (956)
13523-86-9

>  <URL> (956)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/07282113562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
M  END
>  <Mol_ID> (957)
4710

>  <Formula> (957)
C17H19N3O4

>  <MolWeight> (957)
329.35046

>  <Cat> (957)
S4409

>  <Name> (957)
Quipazine Maleate

>  <Synonyms> (957)
N/A

>  <Target> (957)
Others

>  <Form> (957)
Maleate

>  <CAS> (957)
5786-68-5

>  <URL> (957)
http://www.selleckchem.com/products/quipazine-maleate.html

$$$$

csChFnd80/07282113562D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (958)
4732

>  <Formula> (958)
C3H7NO2

>  <MolWeight> (958)
89.09318

>  <Cat> (958)
S5526

>  <Name> (958)
¦Â-Alanine

>  <Synonyms> (958)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (958)
Others

>  <Form> (958)
Free Base

>  <CAS> (958)
107-95-9

>  <URL> (958)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/07282113562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    2.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (959)
4736

>  <Formula> (959)
C6H11NO2

>  <MolWeight> (959)
129.15704

>  <Cat> (959)
S5612

>  <Name> (959)
Isonipecotic acid

>  <Synonyms> (959)
4-Piperidinecarboxylic acid, 4-Carboxypiperidine, Hexahydroisonicotinic acid

>  <Target> (959)
GABA Receptor

>  <Form> (959)
Free Base

>  <CAS> (959)
498-94-2

>  <URL> (959)
http://www.selleckchem.com/products/isonipecotic-acid.html

$$$$

csChFnd80/07282113562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    6.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3953    0.0000 N   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
    7.9910    1.4412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (960)
4738

>  <Formula> (960)
C19H24ClNO

>  <MolWeight> (960)
317.85296

>  <Cat> (960)
S5656

>  <Name> (960)
Diphenylpyraline hydrochloride

>  <Synonyms> (960)
N/A

>  <Target> (960)
Histamine Receptor

>  <Form> (960)
hydrochloride

>  <CAS> (960)
132-18-3

>  <URL> (960)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/07282113562D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2935    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2935    4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    4.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1576    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.4441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (961)
4741

>  <Formula> (961)
C16H26ClNO3

>  <MolWeight> (961)
315.83554

>  <Cat> (961)
S5666

>  <Name> (961)
Moxisylyte hydrochloride

>  <Synonyms> (961)
thymoxamine hydrochloride

>  <Target> (961)
Adrenergic Receptor

>  <Form> (961)
hydrochloride

>  <CAS> (961)
964-52-3

>  <URL> (961)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/07282113562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (962)
4742

>  <Formula> (962)
C18H24ClNO3

>  <MolWeight> (962)
337.84106

>  <Cat> (962)
S5669

>  <Name> (962)
Isoxsuprine hydrochloride

>  <Synonyms> (962)
N/A

>  <Target> (962)
Adrenergic Receptor

>  <Form> (962)
hydrochloride

>  <CAS> (962)
579-56-6

>  <URL> (962)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/07282113562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  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
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (963)
4743

>  <Formula> (963)
C16H21Cl2N3

>  <MolWeight> (963)
326.26404

>  <Cat> (963)
S5670

>  <Name> (963)
Chloropyramine hydrochloride

>  <Synonyms> (963)
Halopyramine hydrochloride

>  <Target> (963)
Histamine Receptor

>  <Form> (963)
hydrochloride

>  <CAS> (963)
6170-42-9

>  <URL> (963)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/07282113562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.2886    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    7.9130    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.5010   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.2130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5010    7.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8637    9.3130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6157    8.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   10.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5428    1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0198    2.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 26  1  1  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
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  8 12  1  6  0  0  0
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 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (964)
4747

>  <Formula> (964)
C20H24N2O6S

>  <MolWeight> (964)
420.47936

>  <Cat> (964)
S5679

>  <Name> (964)
Dolasetron Mesylate

>  <Synonyms> (964)
Anzemet hydrate

>  <Target> (964)
5-HT Receptor

>  <Form> (964)
Mesylate

>  <CAS> (964)
115956-13-3

>  <URL> (964)
http://www.selleckchem.com/products/dolasetron-mesylate.html

$$$$

csChFnd80/07282113562D

 37 34  0  0  0  0  0  0  0  0999 V2000
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   16.4301   11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (965)
4749

>  <Formula> (965)
C22H40N2O12S

>  <MolWeight> (965)
556.6242

>  <Cat> (965)
S5683

>  <Name> (965)
Isoproterenol sulfate dihydrate

>  <Synonyms> (965)
N/A

>  <Target> (965)
Adrenergic Receptor

>  <Form> (965)
dihydrate

>  <CAS> (965)
299-95-6

>  <URL> (965)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (966)
4757

>  <Formula> (966)
C15H23ClN2O

>  <MolWeight> (966)
282.80892

>  <Cat> (966)
S5693

>  <Name> (966)
Levomilnacipran Hydrochloride

>  <Synonyms> (966)
N/A

>  <Target> (966)
5-HT Receptor

>  <Form> (966)
Hydrochloride

>  <CAS> (966)
175131-60-9

>  <URL> (966)
http://www.selleckchem.com/products/levomilnacipran-hydrochloride.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (967)
4758

>  <Formula> (967)
C61H93N19O15S

>  <MolWeight> (967)
1364.57442

>  <Cat> (967)
S5695

>  <Name> (967)
Icatibant Acetate

>  <Synonyms> (967)
N/A

>  <Target> (967)
Others

>  <Form> (967)
Acetate

>  <CAS> (967)
138614-30-9

>  <URL> (967)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/07282113562D

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    7.0532    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    3.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    7.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    3.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    7.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    6.6991    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2617    6.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  1  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (968)
4762

>  <Formula> (968)
C17H24BrNO6

>  <MolWeight> (968)
418.27956

>  <Cat> (968)
S5699

>  <Name> (968)
Scopolamine N-Oxide HydrobroMide Monohydrate

>  <Synonyms> (968)
Hyoscine N-oxide HydrobroMide Monohydrate, Genoscopolamine HydrobroMide Monohydrate

>  <Target> (968)
AChR

>  <Form> (968)
Monohydrate

>  <CAS> (968)
6106-81-6

>  <URL> (968)
http://www.selleckchem.com/products/scopolamine-n-oxide-hydrobromide-monohydrate.html

$$$$

csChFnd80/07282113562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8459    5.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    6.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    6.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    5.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    5.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    7.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    3.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    6.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    8.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    2.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    7.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    5.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    7.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7677    1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    6.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1144    5.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    6.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1144    4.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (969)
4765

>  <Formula> (969)
C22H24N2O2

>  <MolWeight> (969)
348.43816

>  <Cat> (969)
S5718

>  <Name> (969)
Acrivastine

>  <Synonyms> (969)
N/A

>  <Target> (969)
Histamine Receptor

>  <Form> (969)
Free Base

>  <CAS> (969)
87848-99-5

>  <URL> (969)
http://www.selleckchem.com/products/acrivastine.html

$$$$

csChFnd80/07282113562D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.2105    2.8062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4208    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    5.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    4.9701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    6.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (970)
4771

>  <Formula> (970)
C13H16N2

>  <MolWeight> (970)
200.27954

>  <Cat> (970)
S5727

>  <Name> (970)
Tetryzoline

>  <Synonyms> (970)
Tetrahydrozoline

>  <Target> (970)
Adrenergic Receptor

>  <Form> (970)
Free Base

>  <CAS> (970)
84-22-0

>  <URL> (970)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/07282113562D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    1.1377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (971)
4772

>  <Formula> (971)
C12H19ClN2O4

>  <MolWeight> (971)
290.74326

>  <Cat> (971)
S5734

>  <Name> (971)
Midodrine hydrochloride

>  <Synonyms> (971)
N/A

>  <Target> (971)
Adrenergic Receptor

>  <Form> (971)
Hydrochloride

>  <CAS> (971)
43218-56-0

>  <URL> (971)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/07282113562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (972)
4773

>  <Formula> (972)
C12H18N2O4

>  <MolWeight> (972)
254.28232

>  <Cat> (972)
S5735

>  <Name> (972)
Midodrine

>  <Synonyms> (972)
N/A

>  <Target> (972)
Adrenergic Receptor

>  <Form> (972)
Free Base

>  <CAS> (972)
42794-76-3

>  <URL> (972)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/07282113562D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8438    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.8438    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4246    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  1  1  0  0  0  0
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 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 29  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (973)
4776

>  <Formula> (973)
C22H25F2NO4

>  <MolWeight> (973)
405.4350064

>  <Cat> (973)
S5739

>  <Name> (973)
Nebivolol

>  <Synonyms> (973)
Bystolic

>  <Target> (973)
Adrenergic Receptor

>  <Form> (973)
Free Base

>  <CAS> (973)
118457-14-0

>  <URL> (973)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/07282113562D

 23 27  0  0  0  0  0  0  0  0999 V2000
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    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
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 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
  6  3  1  0  0  0  0
 14  8  1  0  0  0  0
 20 12  1  0  0  0  0
 19 17  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
  7 23  1  6  0  0  0
M  END
>  <Mol_ID> (974)
4777

>  <Formula> (974)
C19H24N2O

>  <MolWeight> (974)
296.40666

>  <Cat> (974)
S5740

>  <Name> (974)
Palonosetron

>  <Synonyms> (974)
RS25259, RS 25259 197

>  <Target> (974)
5-HT Receptor

>  <Form> (974)
Free Base

>  <CAS> (974)
135729-61-2 

>  <URL> (974)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.7366    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    4.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    3.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    5.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.4847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374    5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0094    9.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154   10.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1033   10.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (975)
4778

>  <Formula> (975)
C21H25N3O2S

>  <MolWeight> (975)
383.5071

>  <Cat> (975)
S5741

>  <Name> (975)
Quetiapine

>  <Synonyms> (975)
N/A

>  <Target> (975)
Others

>  <Form> (975)
Free Base

>  <CAS> (975)
111974-69-7

>  <URL> (975)
http://www.selleckchem.com/products/quetiapine.html

$$$$

csChFnd80/07282113562D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.0663    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    0.2943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8029    2.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6526    3.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (976)
4783

>  <Formula> (976)
C16H22N2O6S

>  <MolWeight> (976)
370.42068

>  <Cat> (976)
S5747

>  <Name> (976)
Morantel tartrate

>  <Synonyms> (976)
CP-12009-18 tartrate, UK 296418 tartrate

>  <Target> (976)
AChR

>  <Form> (976)
tartrate

>  <CAS> (976)
26155-31-7

>  <URL> (976)
http://www.selleckchem.com/products/morantel-tartrate.html

$$$$

csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6556    2.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4719    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (977)
4785

>  <Formula> (977)
C17H19ClN2S

>  <MolWeight> (977)
318.86416

>  <Cat> (977)
S5749

>  <Name> (977)
Chlorpromazine

>  <Synonyms> (977)
N/A

>  <Target> (977)
Others

>  <Form> (977)
Free Base

>  <CAS> (977)
50-53-3

>  <URL> (977)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/07282113562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4408    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    5.5998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6277    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    3.0543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (978)
4786

>  <Formula> (978)
C8H12ClNO3

>  <MolWeight> (978)
205.63878

>  <Cat> (978)
S5750

>  <Name> (978)
DL-Norepinephrine hydrochloride

>  <Synonyms> (978)
noradrenaline hydrochloride

>  <Target> (978)
Adrenergic Receptor

>  <Form> (978)
hydrochloride

>  <CAS> (978)
55-27-6

>  <URL> (978)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/07282113562D

 50 56  0  0  0  0  0  0  0  0999 V2000
   10.2247    5.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3099    4.1495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   17.4346    4.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 11  2  0  0  0  0
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 13 14  1  1  0  0  0
  2 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 41 49  1  1  0  0  0
 42 50  1  6  0  0  0
M  END
>  <Mol_ID> (979)
4787

>  <Formula> (979)
C34H41N5O8S

>  <MolWeight> (979)
679.78304

>  <Cat> (979)
S5751

>  <Name> (979)
Dihydroergotamine Mesylate 

>  <Synonyms> (979)
Dihydroergotamine mesilate

>  <Target> (979)
Adrenergic Receptor

>  <Form> (979)
Mesylate 

>  <CAS> (979)
6190-39-2

>  <URL> (979)
http://www.selleckchem.com/products/dihydroergotamine-mesylate.html

$$$$

csChFnd80/07282113562D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.9900    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0311    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0311    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6312    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  8 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 29  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (980)
4789

>  <Formula> (980)
C24H19FN2O3

>  <MolWeight> (980)
402.4176632

>  <Cat> (980)
S5753

>  <Name> (980)
Setipiprant(ACT-129968, KYTH-105)

>  <Synonyms> (980)
N/A

>  <Target> (980)
Immunology & Inflamm

>  <Form> (980)
Free Base

>  <CAS> (980)
866460-33-5

>  <URL> (980)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/07282113562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0590    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (981)
4791

>  <Formula> (981)
C11H14O2

>  <MolWeight> (981)
178.22766

>  <Cat> (981)
S5755

>  <Name> (981)
Methyl Eugenol

>  <Synonyms> (981)
4-allylveratrole, eugenyl methyl ether, O-methyleugenol

>  <Target> (981)
Others

>  <Form> (981)
Free Base

>  <CAS> (981)
93-15-2

>  <URL> (981)
http://www.selleckchem.com/products/methyl-eugenol.html

$$$$

csChFnd80/07282113562D

 28 30  0  0  0  0  0  0  0  0999 V2000
   17.0406    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9080    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
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 20 26  1  0  0  0  0
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (982)
4802

>  <Formula> (982)
C19H27N5O4

>  <MolWeight> (982)
389.44878

>  <Cat> (982)
S5766

>  <Name> (982)
Alfuzosin

>  <Synonyms> (982)
N/A

>  <Target> (982)
Adrenergic Receptor

>  <Form> (982)
Free Base

>  <CAS> (982)
81403-80-7

>  <URL> (982)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

csChFnd80/07282113562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6396    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4266    4.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9190    4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1111    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    4.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    6.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5518    1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.9866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4924    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1601    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
  8 19  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  1  0  0  0  0
 11 18  2  0  0  0  0
M  END
>  <Mol_ID> (983)
4804

>  <Formula> (983)
C17H22BrNO4

>  <MolWeight> (983)
384.26488

>  <Cat> (983)
S5768

>  <Name> (983)
Fenoterol hydrobromide

>  <Synonyms> (983)
Phenoterol hydrobromide

>  <Target> (983)
Adrenergic Receptor

>  <Form> (983)
hydrobromide

>  <CAS> (983)
1944-12-3

>  <URL> (983)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/07282113562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6613    3.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    4.2313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4431    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990    4.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    3.5302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7239    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9363    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3716    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5694    1.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (984)
4805

>  <Formula> (984)
C17H21NO4

>  <MolWeight> (984)
303.35294

>  <Cat> (984)
S5769

>  <Name> (984)
Fenoterol

>  <Synonyms> (984)
Phenoterol

>  <Target> (984)
Adrenergic Receptor

>  <Form> (984)
Free Base

>  <CAS> (984)
13392-18-2 

>  <URL> (984)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/07282113562D

 21 21  0  0  0  0  0  0  0  0999 V2000
   14.5433    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5433    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7557    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    1.3986    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6369    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    4.2101    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 14 20  1  0  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (985)
4811

>  <Formula> (985)
C16H25NO4

>  <MolWeight> (985)
295.374

>  <Cat> (985)
S5778

>  <Name> (985)
Esmolol

>  <Synonyms> (985)
N/A

>  <Target> (985)
Adrenergic Receptor

>  <Form> (985)
Free Base

>  <CAS> (985)
81147-92-4

>  <URL> (985)
http://www.selleckchem.com/products/esmolol.html

$$$$

csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.1290    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  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (986)
4813

>  <Formula> (986)
C19H21N5O4

>  <MolWeight> (986)
383.40114

>  <Cat> (986)
S5780

>  <Name> (986)
Prazosin

>  <Synonyms> (986)
N/A

>  <Target> (986)
Adrenergic Receptor

>  <Form> (986)
Free Base

>  <CAS> (986)
19216-56-9

>  <URL> (986)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/07282113562D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8617    4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    5.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    3.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    5.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    7.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    3.5177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9508    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    2.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1607    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3694    2.1022    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5861    1.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3827    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7910    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6024    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0280    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443    4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2596    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <Mol_ID> (987)
4815

>  <Formula> (987)
C23H25N5O5

>  <MolWeight> (987)
451.4751

>  <Cat> (987)
S5782

>  <Name> (987)
Doxazosin

>  <Synonyms> (987)
N/A

>  <Target> (987)
Adrenergic Receptor

>  <Form> (987)
Free Base

>  <CAS> (987)
74191-85-8

>  <URL> (987)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/07282113562D

 41 45  0  0  0  0  0  0  0  0999 V2000
    4.9918    6.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    5.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    7.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    5.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3682    8.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9076    6.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.9672    8.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3591    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9128    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1226    4.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 14 20  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 31 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 30 32  1  0  0  0  0
 25 29  1  0  0  0  0
 10 23  1  0  0  0  0
 10  9  1  6  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (988)
4816

>  <Formula> (988)
C35H36ClNO3S

>  <MolWeight> (988)
586.18324

>  <Cat> (988)
S5783

>  <Name> (988)
Montelukast

>  <Synonyms> (988)
N/A

>  <Target> (988)
LTR

>  <Form> (988)
Free Base

>  <CAS> (988)
158966-92-8

>  <URL> (988)
http://www.selleckchem.com/products/montelukast.html

$$$$

csChFnd80/07282113562D

 39 41  0  0  0  0  0  0  0  0999 V2000
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    8.2164    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8840    3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6163    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2126    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404    4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
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  8 13  1  0  0  0  0
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 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
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 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
 23 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
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (989)
4818

>  <Formula> (989)
C31H44N2O5S

>  <MolWeight> (989)
556.75646

>  <Cat> (989)
S5787

>  <Name> (989)
Dronedarone

>  <Synonyms> (989)
SR33589

>  <Target> (989)
Others

>  <Form> (989)
Free Base

>  <CAS> (989)
141626-36-0

>  <URL> (989)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/07282113562D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   15.3450    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6497    2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (990)
4820

>  <Formula> (990)
C22H21ClN2O3

>  <MolWeight> (990)
396.86674

>  <Cat> (990)
S5792

>  <Name> (990)
CID 2011756

>  <Synonyms> (990)
N/A

>  <Target> (990)
Serine/threonin kina

>  <Form> (990)
Free Base

>  <CAS> (990)
638156-11-3

>  <URL> (990)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/07282113562D

 19 18  0  0  0  0  0  0  0  0999 V2000
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    8.7096    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (991)
4826

>  <Formula> (991)
C15H24ClNO2

>  <MolWeight> (991)
285.80956

>  <Cat> (991)
S5802

>  <Name> (991)
Alprenolol hydrochloride

>  <Synonyms> (991)
N/A

>  <Target> (991)
Adrenergic Receptor

>  <Form> (991)
Hydrochloride

>  <CAS> (991)
13707-88-5

>  <URL> (991)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    3.6546    2.8017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3005    3.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0768    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4477    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4329    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0960    6.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    7.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648    6.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    2.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    2.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    6.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  6  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
 11 27  1  1  0  0  0
M  END
>  <Mol_ID> (992)
4829

>  <Formula> (992)
C21H34O2

>  <MolWeight> (992)
318.49346

>  <Cat> (992)
S5805

>  <Name> (992)
Allopregnanolone

>  <Synonyms> (992)
N/A

>  <Target> (992)
GABA Receptor

>  <Form> (992)
Free Base

>  <CAS> (992)
516-54-1

>  <URL> (992)
http://www.selleckchem.com/products/allopregnanolone.html

$$$$

csChFnd80/07282113562D

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   14.1414    6.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 24  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 33  1  0  0  0  0
 19 32  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 10 20  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (993)
4832

>  <Formula> (993)
C29H27F2N7O5S

>  <MolWeight> (993)
623.6303864

>  <Cat> (993)
S5808

>  <Name> (993)
Relugolix

>  <Synonyms> (993)
RVT-601, TAK-385

>  <Target> (993)
Estrogen/progestogen

>  <Form> (993)
Free Base

>  <CAS> (993)
737789-87-6

>  <URL> (993)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/07282113562D

 31 33  0  0  0  0  0  0  0  0999 V2000
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
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  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (994)
4841

>  <Formula> (994)
C25H29N3O3

>  <MolWeight> (994)
419.51606

>  <Cat> (994)
S5819

>  <Name> (994)
MRE-269(ACT-333679) 

>  <Synonyms> (994)
N/A

>  <Target> (994)
Immunology & Inflamm

>  <Form> (994)
Free Base

>  <CAS> (994)
475085-57-5

>  <URL> (994)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

csChFnd80/07282113562D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 12 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (995)
4864

>  <Formula> (995)
C17H13ClN2O3

>  <MolWeight> (995)
328.74972

>  <Cat> (995)
S8813

>  <Name> (995)
LIT-927

>  <Synonyms> (995)
N/A

>  <Target> (995)
CXCR

>  <Form> (995)
Free Base

>  <CAS> (995)
2172879-52-4

>  <URL> (995)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/07282113562D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    3.9803    2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.2102    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    4.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    1.4247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (996)
4880

>  <Formula> (996)
C11H22ClN

>  <MolWeight> (996)
203.75208

>  <Cat> (996)
S9459

>  <Name> (996)
Mecamylamine Hydrochloride

>  <Synonyms> (996)
N/A

>  <Target> (996)
N/A

>  <Form> (996)
Hydrochloride

>  <CAS> (996)
826-39-1

>  <URL> (996)
N/A

$$$$

csChFnd80/07282113562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.4869    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    4.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    5.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    5.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    3.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    4.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0620    6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0628    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2751    4.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0633    2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  1  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  1  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (997)
4884

>  <Formula> (997)
C25H31N3O6

>  <MolWeight> (997)
469.53014

>  <Cat> (997)
S9465

>  <Name> (997)
Methysergide Maleate

>  <Synonyms> (997)
N/A

>  <Target> (997)
N/A

>  <Form> (997)
Maleate

>  <CAS> (997)
129-49-7

>  <URL> (997)
N/A

$$$$

csChFnd80/07282113562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  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
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (998)
4886

>  <Formula> (998)
C23H29N3O2S2

>  <MolWeight> (998)
443.62526

>  <Cat> (998)
S9467

>  <Name> (998)
Thiothixene

>  <Synonyms> (998)
N/A

>  <Target> (998)
N/A

>  <Form> (998)
Free Base

>  <CAS> (998)
3313-26-6

>  <URL> (998)
N/A

$$$$

csChFnd80/07282113562D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.7284    6.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2154    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5956    8.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0825    9.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627    9.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9497   11.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3299   11.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8168   12.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1971   12.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6840   14.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5130    4.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4231    5.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2764    3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6534    3.2669    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
 22 24  1  0  0  0  0
 13 19  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 16 31  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (999)
4887

>  <Formula> (999)
C31H41ClFNO3

>  <MolWeight> (999)
530.1135432

>  <Cat> (999)
S9469

>  <Name> (999)
Haloperidol Decanoate

>  <Synonyms> (999)
N/A

>  <Target> (999)
N/A

>  <Form> (999)
Decanoate

>  <CAS> (999)
74050-97-8

>  <URL> (999)
N/A

$$$$

csChFnd80/07282113562D

 49 50  0  0  0  0  0  0  0  0999 V2000
    6.0771   11.3232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2945   10.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   10.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   13.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,000)
4888

>  <Formula> (1,000)
C36H60N2O8S

>  <MolWeight> (1,000)
680.9352

>  <Cat> (1,000)
S9470

>  <Name> (1,000)
Penbutolol Sulfate

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
N/A

>  <Form> (1,000)
Sulfate

>  <CAS> (1,000)
38363-32-5

>  <URL> (1,000)
N/A

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (1,001)
4893

>  <Formula> (1,001)
C27H45NO2

>  <MolWeight> (1,001)
415.6517

>  <Cat> (1,001)
S9475

>  <Name> (1,001)
Hupehenine

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
Others

>  <Form> (1,001)
Free Base

>  <CAS> (1,001)
98243-57-3

>  <URL> (1,001)
http://www.selleckchem.com/products/hupehenine.html

$$$$

csChFnd80/07282113562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,002)
4908

>  <Formula> (1,002)
C8H11NO3

>  <MolWeight> (1,002)
169.17784

>  <Cat> (1,002)
S9507

>  <Name> (1,002)
(?)-Norepinephrine

>  <Synonyms> (1,002)
Arterenol, Levarterenol

>  <Target> (1,002)
Adrenergic Receptor

>  <Form> (1,002)
Free Base

>  <CAS> (1,002)
51-41-2

>  <URL> (1,002)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/07282113562D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,003)
4909

>  <Formula> (1,003)
C11H10BrN5

>  <MolWeight> (1,003)
292.1346

>  <Cat> (1,003)
S9508

>  <Name> (1,003)
Brimonidine

>  <Synonyms> (1,003)
Bromoxidine, UK 14304

>  <Target> (1,003)
Adrenergic Receptor

>  <Form> (1,003)
Free Base

>  <CAS> (1,003)
59803-98-4

>  <URL> (1,003)
http://www.selleckchem.com/products/brimonidine.html

$$$$

csChFnd80/07282113562D

 23 22  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 10 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,004)
4910

>  <Formula> (1,004)
C15H25ClN2O4S

>  <MolWeight> (1,004)
364.888

>  <Cat> (1,004)
S9509

>  <Name> (1,004)
Tiapride Hydrochloride 

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Dopamine Receptor

>  <Form> (1,004)
hydrochloride

>  <CAS> (1,004)
51012-33-0

>  <URL> (1,004)
http://www.selleckchem.com/products/tiapride-hydrochloride.html

$$$$

csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9495    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    1.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    3.3861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
4911

>  <Formula> (1,005)
C19H22ClN

>  <MolWeight> (1,005)
299.83768

>  <Cat> (1,005)
S9510

>  <Name> (1,005)
Protriptyline hydrochloride

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
5-HT Receptor

>  <Form> (1,005)
hydrochloride

>  <CAS> (1,005)
1225-55-4

>  <URL> (1,005)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/07282113562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.5093    5.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4089    4.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    5.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    3.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8505    5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    4.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0924    3.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7319    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975    2.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    2.4110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5005    4.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1259    5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,006)
4918

>  <Formula> (1,006)
C17H24BrNO4

>  <MolWeight> (1,006)
386.28076

>  <Cat> (1,006)
S9560

>  <Name> (1,006)
Anisodamine Hydrobromide

>  <Synonyms> (1,006)
6-Hydroxyhyoscyamine 

>  <Target> (1,006)
Immunology & Inflamm

>  <Form> (1,006)
Hydrobromide

>  <CAS> (1,006)
55449-49-5

>  <URL> (1,006)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/07282113562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    2.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    4.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
5025

>  <Formula> (1,007)
C15H24

>  <MolWeight> (1,007)
204.35106

>  <Cat> (1,007)
S6058

>  <Name> (1,007)
¦Â-Caryophyllene

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Immunology & Inflamm

>  <Form> (1,007)
free base

>  <CAS> (1,007)
87-44-5

>  <URL> (1,007)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/07282113562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.9738    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    5.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0837    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,008)
5165

>  <Formula> (1,008)
C11H14N2O

>  <MolWeight> (1,008)
190.24166

>  <Cat> (1,008)
S6324

>  <Name> (1,008)
5-Methoxytryptamine

>  <Synonyms> (1,008)
Mexamine, Methoxytryptamine

>  <Target> (1,008)
5-HT Receptor

>  <Form> (1,008)
free base

>  <CAS> (1,008)
608-07-1

>  <URL> (1,008)
http://www.selleck.cn/products/5-methoxytryptamine.html

$$$$

csChFnd80/07282113562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8505    1.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,009)
5229

>  <Formula> (1,009)
C5H9NO4

>  <MolWeight> (1,009)
147.12926

>  <Cat> (1,009)
S6266

>  <Name> (1,009)
(S)-Glutamic acid

>  <Synonyms> (1,009)
L-Glutamic acid

>  <Target> (1,009)
GluR

>  <Form> (1,009)
free base

>  <CAS> (1,009)
56-86-0

>  <URL> (1,009)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,010)
5241

>  <Formula> (1,010)
C21H19ClNO4+

>  <MolWeight> (1,010)
384.83286

>  <Cat> (1,010)
S1292

>  <Name> (1,010)
Chelerythrine Chloride

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
PKC

>  <Form> (1,010)
Chloride

>  <CAS> (1,010)
3895-92-9

>  <URL> (1,010)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/07282113562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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5243

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C16H24N2O4

>  <MolWeight> (1,011)
308.37276

>  <Cat> (1,011)
S1591

>  <Name> (1,011)
Bestatin

>  <Synonyms> (1,011)
Ubenimex

>  <Target> (1,011)
Immunology & Inflamm

>  <Form> (1,011)
Free Base

>  <CAS> (1,011)
58970-76-6

>  <URL> (1,011)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

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csChFnd80/07282113562D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,012)
5245

>  <Formula> (1,012)
C7H16ClNO2

>  <MolWeight> (1,012)
181.66044

>  <Cat> (1,012)
S1805

>  <Name> (1,012)
Acetylcholine Chloride

>  <Synonyms> (1,012)
N/A

>  <Target> (1,012)
AChR

>  <Form> (1,012)
Chloride

>  <CAS> (1,012)
60-31-1

>  <URL> (1,012)
http://www.selleck.cn/products/Acetylcholine-chloride.html

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csChFnd80/07282113562D

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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,013)
5247

>  <Formula> (1,013)
C22H26O4

>  <MolWeight> (1,013)
354.43944

>  <Cat> (1,013)
S2072

>  <Name> (1,013)
Seratrodast(AA-2414, ABT-001)

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Others

>  <Form> (1,013)
Free Base

>  <CAS> (1,013)
112665-43-7

>  <URL> (1,013)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/07282113562D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    3.6422    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,014)
5259

>  <Formula> (1,014)
C9H8O3

>  <MolWeight> (1,014)
164.15802

>  <Cat> (1,014)
S9564

>  <Name> (1,014)
p-Hydroxy-cinnamic Acid

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
Anti-infection

>  <Form> (1,014)
Free Base

>  <CAS> (1,014)
7400-08-0

>  <URL> (1,014)
http://www.selleck.cn/products/hydroxy-cinnamic-acid.html

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csChFnd80/07282113562D

 23 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,015)
5261

>  <Formula> (1,015)
C19H17N3O

>  <MolWeight> (1,015)
303.35778

>  <Cat> (1,015)
S2382

>  <Name> (1,015)
Evodiamine

>  <Synonyms> (1,015)
Isoevodiamine

>  <Target> (1,015)
NF-¦ÊB

>  <Form> (1,015)
Free Base

>  <CAS> (1,015)
518-17-2

>  <URL> (1,015)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/07282113562D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,016)
5264

>  <Formula> (1,016)
C21H28O2

>  <MolWeight> (1,016)
312.44582

>  <Cat> (1,016)
S2611

>  <Name> (1,016)
Ethisterone

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
Estrogen/progestogen

>  <Form> (1,016)
Free Base

>  <CAS> (1,016)
434-03-7

>  <URL> (1,016)
http://www.selleck.cn/products/ethisterone.html

$$$$

csChFnd80/07282113562D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,017)
5269

>  <Formula> (1,017)
C9H11NO5

>  <MolWeight> (1,017)
213.18734

>  <Cat> (1,017)
S3041

>  <Name> (1,017)
Droxidopa

>  <Synonyms> (1,017)
L-DOPS

>  <Target> (1,017)
Adrenergic Receptor

>  <Form> (1,017)
Free Base

>  <CAS> (1,017)
23651-95-8

>  <URL> (1,017)
http://www.selleck.cn/products/droxidopa-l-dops.html

$$$$

csChFnd80/07282113562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   16.3141    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6803    6.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7088    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,018)
5272

>  <Formula> (1,018)
C24H28ClN5O3

>  <MolWeight> (1,018)
469.96382

>  <Cat> (1,018)
S4672

>  <Name> (1,018)
Dimenhydrinate

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
Others

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
523-87-5

>  <URL> (1,018)
http://www.selleck.cn/products/dimenhydrinate.html

$$$$

csChFnd80/07282113562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    3.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.6710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    7.1624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,019)
5275

>  <Formula> (1,019)
C10H8OS3

>  <MolWeight> (1,019)
240.36492

>  <Cat> (1,019)
S4744

>  <Name> (1,019)
Anethole trithione

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Others

>  <Form> (1,019)
Free Base

>  <CAS> (1,019)
532-11-6

>  <URL> (1,019)
http://www.selleck.cn/products/anethole-trithione.html

$$$$

csChFnd80/07282113562D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 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 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,020)
5277

>  <Formula> (1,020)
C28H34Cl2F2N2O

>  <MolWeight> (1,020)
523.4851664

>  <Cat> (1,020)
S5796

>  <Name> (1,020)
Vanoxerine dihydrochloride

>  <Synonyms> (1,020)
GBR-12909

>  <Target> (1,020)
Dopamine Receptor

>  <Form> (1,020)
dihydrochloride

>  <CAS> (1,020)
67469-78-7

>  <URL> (1,020)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/07282113562D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    6.3505    0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    0.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    2.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    3.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6754    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564    3.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5984    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8108    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1735    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7486    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9611    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  1  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 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  2  0  0  0  0
M  END
>  <Mol_ID> (1,021)
5279

>  <Formula> (1,021)
C18H23N3O5

>  <MolWeight> (1,021)
361.39232

>  <Cat> (1,021)
S5848

>  <Name> (1,021)
Frovatriptan Succinate

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
5-HT Receptor

>  <Form> (1,021)
Succinate

>  <CAS> (1,021)
158930-09-7

>  <URL> (1,021)
http://www.selleck.cn/products/frovatriptan-succinate.html

$$$$

csChFnd80/07282113562D

 29 30  0  0  0  0  0  0  0  0999 V2000
   15.7617    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    0.5663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 10 13  1  6  0  0  0
  7  4  1  1  0  0  0
M  END
>  <Mol_ID> (1,022)
5280

>  <Formula> (1,022)
C21H33Cl3N4O

>  <MolWeight> (1,022)
463.87192

>  <Cat> (1,022)
S5849

>  <Name> (1,022)
Cariprazine HCl

>  <Synonyms> (1,022)
RGH-188

>  <Target> (1,022)
Dopamine Receptor

>  <Form> (1,022)
HCl

>  <CAS> (1,022)
1083076-69-0

>  <URL> (1,022)
http://www.selleck.cn/products/cariprazine-hcl.html

$$$$

csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
5281

>  <Formula> (1,023)
C16H24N2

>  <MolWeight> (1,023)
244.37516

>  <Cat> (1,023)
S5854

>  <Name> (1,023)
Xylometazoline

>  <Synonyms> (1,023)
Ba-11391, otrivine, rhinoxilin

>  <Target> (1,023)
Others

>  <Form> (1,023)
Free Base

>  <CAS> (1,023)
526-36-3

>  <URL> (1,023)
http://www.selleck.cn/products/xylometazoline.html

$$$$

csChFnd80/07282113562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4236    1.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    3.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    2.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787    4.9453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1763    4.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    6.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7769    7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1766    7.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765    8.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764    8.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    9.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9764    9.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3764    9.7966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,024)
5282

>  <Formula> (1,024)
C19H22ClN5O

>  <MolWeight> (1,024)
371.86388

>  <Cat> (1,024)
S5857

>  <Name> (1,024)
Trazodone

>  <Synonyms> (1,024)
AF-1161

>  <Target> (1,024)
5-HT Receptor

>  <Form> (1,024)
Free Base

>  <CAS> (1,024)
19794-93-5

>  <URL> (1,024)
http://www.selleck.cn/products/trazodone.html

$$$$

csChFnd80/07282113562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8436    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    1.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    1.4294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2104    1.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1711    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    2.0526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0563    2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    3.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    0.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8563    2.0526    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3563    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,025)
5286

>  <Formula> (1,025)
C13H22N2O6S

>  <MolWeight> (1,025)
334.38858

>  <Cat> (1,025)
S5886

>  <Name> (1,025)
Hodostin

>  <Synonyms> (1,025)
N/A

>  <Target> (1,025)
AChR

>  <Form> (1,025)
Free Base

>  <CAS> (1,025)
51-60-5

>  <URL> (1,025)
http://www.selleck.cn/products/hodostin.html

$$$$

csChFnd80/07282113562D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2 15  1  0  0  0  0
 21  2  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  1  0  0  0  0
 25  5  2  0  0  0  0
  6 23  1  0  0  0  0
  8  6  2  0  0  0  0
 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
 18 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 16  1  0  0  0  0
 16 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,026)
5292

>  <Formula> (1,026)
C21H25ClN2O3

>  <MolWeight> (1,026)
388.8878

>  <Cat> (1,026)
S5940

>  <Name> (1,026)
Bepotastine

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
Histamine Receptor

>  <Form> (1,026)
Free Base

>  <CAS> (1,026)
125602-71-3

>  <URL> (1,026)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/07282113562D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   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
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
5300

>  <Formula> (1,027)
C2H7NS

>  <MolWeight> (1,027)
77.14868

>  <Cat> (1,027)
S6402

>  <Name> (1,027)
2-Aminoethanethiol

>  <Synonyms> (1,027)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercapt

>  <Target> (1,027)
Others

>  <Form> (1,027)
Free Base

>  <CAS> (1,027)
60-23-1

>  <URL> (1,027)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/07282113562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 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> (1,028)
5304

>  <Formula> (1,028)
C12H19Cl2NO

>  <MolWeight> (1,028)
264.19136

>  <Cat> (1,028)
S6407

>  <Name> (1,028)
Tulobuterol hydrochloride

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
Adrenergic Receptor

>  <Form> (1,028)
hydrochloride

>  <CAS> (1,028)
56776-01-3

>  <URL> (1,028)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/07282113562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
5307

>  <Formula> (1,029)
C19H20ClN3

>  <MolWeight> (1,029)
325.8352

>  <Cat> (1,029)
S6410

>  <Name> (1,029)
Clemizole

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
Histamine Receptor

>  <Form> (1,029)
Free Base

>  <CAS> (1,029)
442-52-4

>  <URL> (1,029)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/07282113562D

 42 46  0  0  0  0  0  0  0  0999 V2000
   14.6994    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7993    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1993    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8993    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1993    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7993    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9994    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9994    3.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7993    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6994    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9994    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6994    9.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993    9.6992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5995    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8995    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4997    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4995    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8995    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7995    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3996    3.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    3.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    3.6372    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4997    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    4.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6372    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  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  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  3 11  1  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 21  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 29 31  1  0  0  0  0
 30 37  2  0  0  0  0
 39 40  1  0  0  0  0
 38 39  1  0  0  0  0
 41 42  1  0  0  0  0
 38 41  1  0  0  0  0
 30 38  1  0  0  0  0
 26 29  1  0  0  0  0
 19 23  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
5312

>  <Formula> (1,030)
C34H36FN5O2

>  <MolWeight> (1,030)
565.6803432

>  <Cat> (1,030)
S6416

>  <Name> (1,030)
JNJ 31020028

>  <Synonyms> (1,030)
N/A

>  <Target> (1,030)
Others

>  <Form> (1,030)
Free Base

>  <CAS> (1,030)
1094873-14-9

>  <URL> (1,030)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.4869    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9994    6.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8318    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1240    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
 12  9  1  1  0  0  0
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 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (1,031)
5314

>  <Formula> (1,031)
C25H35N3O2

>  <MolWeight> (1,031)
409.5643

>  <Cat> (1,031)
S6418

>  <Name> (1,031)
PF 429242

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
S1P Receptor

>  <Form> (1,031)
Free Base

>  <CAS> (1,031)
947303-87-9

>  <URL> (1,031)
http://www.selleck.cn/products/pf429242.html

$$$$

csChFnd80/07282113562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5080    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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193620-69-8

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1802326-66-4?

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 107233-08-9

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29216-28-2

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104-29-0

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57775-29-8

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   13.3368    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8832    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,038)
5346

>  <Formula> (1,038)
C24H30ClN3O7

>  <MolWeight> (1,038)
507.9639

>  <Cat> (1,038)
S6455

>  <Name> (1,038)
Clebopride (malate)

>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
Dopamine Receptor

>  <Form> (1,038)
malate

>  <CAS> (1,038)
57645-91-7

>  <URL> (1,038)
http://www.selleck.cn/products/clebopride.html

$$$$

csChFnd80/07282113562D

 21 21  0  0  0  0  0  0  0  0999 V2000
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  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  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
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
5352

>  <Formula> (1,039)
C12H15N3O5S

>  <MolWeight> (1,039)
313.3296

>  <Cat> (1,039)
S6462

>  <Name> (1,039)
Amezinium (methylsulfate)

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
MAO

>  <Form> (1,039)
methylsulfate

>  <CAS> (1,039)
30578-37-1

>  <URL> (1,039)
http://www.selleck.cn/products/amezinium.html

$$$$

csChFnd80/07282113562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0448    6.9960    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,040)
5357

>  <Formula> (1,040)
C16H22N4O

>  <MolWeight> (1,040)
286.37208

>  <Cat> (1,040)
S6469

>  <Name> (1,040)
Thonzylamine

>  <Synonyms> (1,040)
Neohetramine

>  <Target> (1,040)
Histamine Receptor

>  <Form> (1,040)
Free Base

>  <CAS> (1,040)
91-85-0

>  <URL> (1,040)
http://www.selleck.cn/products/thonzylamine.html

$$$$

csChFnd80/07282113562D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.2123    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7914    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2123    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    2.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6291    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8375    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0459    1.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2543    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
  9 10  1  0  0  0  0
  3 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
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  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
5358

>  <Formula> (1,041)
C22H17Cl2F6N3O3

>  <MolWeight> (1,041)
556.2850992

>  <Cat> (1,041)
S6470

>  <Name> (1,041)
Fluralaner

>  <Synonyms> (1,041)
A1443, AH252723

>  <Target> (1,041)
Others

>  <Form> (1,041)
Free Base

>  <CAS> (1,041)
864731-61-3

>  <URL> (1,041)
http://www.selleck.cn/products/fluralaner.html

$$$$

csChFnd80/07282113562D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   14.5387    4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0839    1.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3254    3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9060    2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1121    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8964    3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,042)
5364

>  <Formula> (1,042)
C20H22Cl2N2O4

>  <MolWeight> (1,042)
425.30568

>  <Cat> (1,042)
S6478

>  <Name> (1,042)
Fipexide hydrochloride

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
Others

>  <Form> (1,042)
hydrochloride

>  <CAS> (1,042)
34161-24-5

>  <URL> (1,042)
http://www.selleck.cn/products/fipexide-hydrochloride.html

$$$$

csChFnd80/07282113562D

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 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
6640

>  <Formula> (1,043)
C30H48N2O12

>  <MolWeight> (1,043)
628.70832

>  <Cat> (1,043)
S3153

>  <Name> (1,043)
levalbuterol tartrate

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
Adrenergic Receptor

>  <Form> (1,043)
tartrate

>  <CAS> (1,043)
661464-94-4

>  <URL> (1,043)
http://www.selleck.cn/products/levalbuterol-hydrochloride.html

$$$$

csChFnd80/07282113562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8514    2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,044)
6642

>  <Formula> (1,044)
C17H26ClNO3

>  <MolWeight> (1,044)
327.84624

>  <Cat> (1,044)
S5921

>  <Name> (1,044)
Cyclopentolate Hydrochloride

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
AChR

>  <Form> (1,044)
Hydrochloride

>  <CAS> (1,044)
5870-29-1

>  <URL> (1,044)
http://www.selleck.cn/products/cyclopentolate-hydrochloride.html

$$$$

csChFnd80/07282113562D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 20 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,045)
6646

>  <Formula> (1,045)
C27H29F3O6S

>  <MolWeight> (1,045)
538.5757696

>  <Cat> (1,045)
S6487

>  <Name> (1,045)
fluticasone furoate

>  <Synonyms> (1,045)
GW685698

>  <Target> (1,045)
Adrenergic Receptor

>  <Form> (1,045)
free base

>  <CAS> (1,045)
397864-44-7

>  <URL> (1,045)
http://www.selleck.cn/products/fluticasone-furoate.html

$$$$

csChFnd80/07282113562D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,046)
6665

>  <Formula> (1,046)
C14H19Cl2N3O2S

>  <MolWeight> (1,046)
364.29056

>  <Cat> (1,046)
S6510

>  <Name> (1,046)
Iso-H7 dihydrochloride

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Phosphorylase

>  <Form> (1,046)
dihydrochloride

>  <CAS> (1,046)
140663-38-3

>  <URL> (1,046)
http://www.selleck.cn/products/iso-h7-dihydrochloride.html

$$$$

csChFnd80/07282113562D

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  3  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,047)
6667

>  <Formula> (1,047)
C16H23NO4

>  <MolWeight> (1,047)
293.35812

>  <Cat> (1,047)
S6512

>  <Name> (1,047)
MHP

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
S1P Receptor

>  <Form> (1,047)
free base

>  <CAS> (1,047)
1104874-94-3

>  <URL> (1,047)
http://www.selleck.cn/products/defensamide.html

$$$$

csChFnd80/07282113562D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,048)
6678

>  <Formula> (1,048)
C14H9F4N5O4S

>  <MolWeight> (1,048)
419.3109728

>  <Cat> (1,048)
S6527

>  <Name> (1,048)
Kobe2602

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Rho

>  <Form> (1,048)
free base

>  <CAS> (1,048)
454453-49-7

>  <URL> (1,048)
http://www.selleck.cn/products/kobe2602.html

$$$$

csChFnd80/07282113562D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,049)
6692

>  <Formula> (1,049)
C11H9Cl2N3O3S

>  <MolWeight> (1,049)
334.17846

>  <Cat> (1,049)
S6555

>  <Name> (1,049)
AZD2098

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
CCR

>  <Form> (1,049)
free base

>  <CAS> (1,049)
566203-88-1

>  <URL> (1,049)
http://www.selleck.cn/products/azd2098.html

$$$$

csChFnd80/07282113562D

 23 25  0  0  0  0  0  0  0  0999 V2000
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6694

>  <Formula> (1,050)
C19H21IN2O

>  <MolWeight> (1,050)
420.28731

>  <Cat> (1,050)
S6561

>  <Name> (1,050)
4-IBP

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Others

>  <Form> (1,050)
free base

>  <CAS> (1,050)
155798-08-6

>  <URL> (1,050)
http://www.selleck.cn/products/4-ibp.html

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6696

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C19H18N4OS

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S6565

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N/A

>  <Target> (1,051)
Hedgehog/Smoothened

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free base

>  <CAS> (1,051)
315703-52-7

>  <URL> (1,051)
http://www.selleck.cn/products/jk184.html

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csChFnd80/07282113562D

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6699

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C15H19N5

>  <MolWeight> (1,052)
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S6569

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VUF10460

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
Histamine Receptor

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free base

>  <CAS> (1,052)
1028327-66-3

>  <URL> (1,052)
http://www.selleck.cn/products/vuf10460.html

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csChFnd80/07282113562D

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>  <Mol_ID> (1,053)
6704

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C13H12FN5

>  <MolWeight> (1,053)
257.2662832

>  <Cat> (1,053)
S6576

>  <Name> (1,053)
BW-A78U

>  <Synonyms> (1,053)
N/A

>  <Target> (1,053)
PDE

>  <Form> (1,053)
free base

>  <CAS> (1,053)
101155-02-6

>  <URL> (1,053)
http://www.selleck.cn/products/bw-a78u.html

$$$$

csChFnd80/07282113562D

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6708

>  <Formula> (1,054)
C26H32ClFO5

>  <MolWeight> (1,054)
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>  <Cat> (1,054)
S6587

>  <Name> (1,054)
clobetasone butyrate

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
Others

>  <Form> (1,054)
free base

>  <CAS> (1,054)
25122-57-0

>  <URL> (1,054)
http://www.selleck.cn/products/clobetasone-butyrate.html

$$$$

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6709

>  <Formula> (1,055)
C26H34O8

>  <MolWeight> (1,055)
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>  <Cat> (1,055)
S6588

>  <Name> (1,055)
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>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
Others

>  <Form> (1,055)
free base

>  <CAS> (1,055)
2921-57-5

>  <URL> (1,055)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/07282113562D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,056)
6710

>  <Formula> (1,056)
C25H36O6

>  <MolWeight> (1,056)
432.54974

>  <Cat> (1,056)
S6590

>  <Name> (1,056)
Hydrocortisone butyrate

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
Others

>  <Form> (1,056)
free base

>  <CAS> (1,056)
13609-67-1

>  <URL> (1,056)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/07282113562D

 53 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,057)
6711

>  <Formula> (1,057)
C18H22N4Na4O23P4

>  <MolWeight> (1,057)
878.234404

>  <Cat> (1,057)
S6592

>  <Name> (1,057)
Diquafosol Tetrasodium

>  <Synonyms> (1,057)
INS-365

>  <Target> (1,057)
P2 Receptor

>  <Form> (1,057)
Tetrasodium

>  <CAS> (1,057)
211427-08-6

>  <URL> (1,057)
http://www.selleck.cn/products/diquafosol-tetrasodium.html

$$$$

csChFnd80/07282113562D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
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 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
6712

>  <Formula> (1,058)
C15H14O3

>  <MolWeight> (1,058)
242.26986

>  <Cat> (1,058)
S6601

>  <Name> (1,058)
(¡À)-Equol

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
Estrogen/progestogen

>  <Form> (1,058)
free base

>  <CAS> (1,058)
94105-90-5

>  <URL> (1,058)
http://www.selleck.cn/products/equol.html

$$$$

csChFnd80/07282113562D

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Glucocorticoid Recep

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free base

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256925-03-8

>  <URL> (1,059)
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Ametazole Dihydrochloride, 2-(3-Pyrazolyl)ethanamine Dihydrochloride

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Histamine Receptor

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Dihydrochloride

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138-92-1

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http://www.selleck.cn/products/betazole-dihydrochloride.html

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C25H28N4O2S

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448.58042

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S8826

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BAY-293

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N/A

>  <Target> (1,061)
Rho

>  <Form> (1,061)
free base

>  <CAS> (1,061)
2244904-70-7

>  <URL> (1,061)
http://www.selleck.cn/products/bay-293.html

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6732

>  <Formula> (1,062)
C21H31N5O2

>  <MolWeight> (1,062)
385.50314

>  <Cat> (1,062)
S8864

>  <Name> (1,062)
ZT-12-037-01

>  <Synonyms> (1,062)
N/A

>  <Target> (1,062)
Serine/threonin kina

>  <Form> (1,062)
free base

>  <CAS> (1,062)
2328073-61-4

>  <URL> (1,062)
http://www.selleck.cn/products/zt-12-037-01.html

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6742

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Dopamine Receptor

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117-89-5

>  <URL> (1,063)
http://www.selleck.cn/products/trifluoperazine.html

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 45 47  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
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 53 48  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
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 59 60  1  0  0  0  0
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 61 55  1  0  0  0  0
 59 62  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
6744

>  <Formula> (1,064)
C42H42F6N6O8

>  <MolWeight> (1,064)
872.8086992

>  <Cat> (1,064)
S6489

>  <Name> (1,064)
Lasmiditan succinate

>  <Synonyms> (1,064)
COL-144, LY573144

>  <Target> (1,064)
5-HT Receptor

>  <Form> (1,064)
Free Base

>  <CAS> (1,064)
439239-92-6

>  <URL> (1,064)
http://www.selleck.cn/products/lasmiditan-succinate.html

$$$$

csChFnd80/07282113562D

 23 26  0  0  0  0  0  0  0  0999 V2000
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   10.9650    3.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8179    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 12 17  1  0  0  0  0
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M  END
>  <Mol_ID> (1,065)
6754

>  <Formula> (1,065)
C19H28N2O2

>  <MolWeight> (1,065)
316.43782

>  <Cat> (1,065)
S6552

>  <Name> (1,065)
CYM5541

>  <Synonyms> (1,065)
ML249

>  <Target> (1,065)
S1P Receptor

>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
945128-26-7

>  <URL> (1,065)
http://www.selleck.cn/products/cym5541.html

$$$$

csChFnd80/07282113562D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,066)
6764

>  <Formula> (1,066)
C9H11Cl3N4

>  <MolWeight> (1,066)
281.56944

>  <Cat> (1,066)
S6583

>  <Name> (1,066)
Apraclonidine HCl

>  <Synonyms> (1,066)
Iopidine HCl

>  <Target> (1,066)
Adrenergic Receptor

>  <Form> (1,066)
Hydrochloride

>  <CAS> (1,066)
73218-79-8

>  <URL> (1,066)
http://www.selleck.cn/products/apraclonidine-hcl.html

$$$$

csChFnd80/07282113562D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,067)
6774

>  <Formula> (1,067)
C16H16N6

>  <MolWeight> (1,067)
292.33844

>  <Cat> (1,067)
S6617

>  <Name> (1,067)
MSX-122

>  <Synonyms> (1,067)
N/A

>  <Target> (1,067)
CXCR

>  <Form> (1,067)
Free Base

>  <CAS> (1,067)
897657-95-3

>  <URL> (1,067)
http://www.selleck.cn/products/msx-122.html

$$$$

csChFnd80/07282113562D

 32 34  0  0  0  0  0  0  0  0999 V2000
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Adenosine Receptor

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>  <CAS> (1,068)
1188890-28-9

>  <URL> (1,068)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

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441.9041432

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>  <Synonyms> (1,069)
N/A

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CXCR

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Free Base

>  <CAS> (1,069)
954126-98-8

>  <URL> (1,069)
http://www.selleck.cn/products/danirixin.html

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>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
LPA Receptor

>  <Form> (1,070)
Free Base

>  <CAS> (1,070)
1228690-36-5

>  <URL> (1,070)
http://www.selleck.cn/products/am-095.html

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>  <Synonyms> (1,071)
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>  <Target> (1,071)
CXCR

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Free Base

>  <CAS> (1,071)
878385-84-3

>  <URL> (1,071)
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  1 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 19 27  1  0  0  0  0
 22 27  2  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
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 19 28  1  0  0  0  0
 18 21  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
6834

>  <Formula> (1,080)
C30H32ClFN2O

>  <MolWeight> (1,080)
491.0392832

>  <Cat> (1,080)
S6756

>  <Name> (1,080)
Siramesine HCl

>  <Synonyms> (1,080)
Lu 28-179 HCl

>  <Target> (1,080)
Others

>  <Form> (1,080)
Hydrochloride

>  <CAS> (1,080)
224177-60-0

>  <URL> (1,080)
http://www.selleck.cn/products/siramesine-hcl.html

$$$$

csChFnd80/07282113562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4259    4.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2844    4.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4969    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8422    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2100    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 22  1  0  0  0  0
 12 17  1  0  0  0  0
  4 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  3 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,081)
6838

>  <Formula> (1,081)
C21H23N3O5

>  <MolWeight> (1,081)
397.42442

>  <Cat> (1,081)
S8506

>  <Name> (1,081)
SCH-527123

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
CXCR

>  <Form> (1,081)
Free Base

>  <CAS> (1,081)
473727-83-2

>  <URL> (1,081)
http://www.selleck.cn/products/sch-527123.html

$$$$

csChFnd80/07282113562D

 29 33  0  0  0  0  0  0  0  0999 V2000
    9.6989    4.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2741    4.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6  9  1  0  0  0  0
  1  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  2 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 26 27  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,082)
6861

>  <Formula> (1,082)
C22H23F3N4

>  <MolWeight> (1,082)
400.4400296

>  <Cat> (1,082)
S6618

>  <Name> (1,082)
JNJ-42153605

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
GluR

>  <Form> (1,082)
Free Base

>  <CAS> (1,082)
1254977-87-1

>  <URL> (1,082)
http://www.selleck.cn/products/jnj-42153605.html

$$$$

csChFnd80/07282113562D

 95 99  0  0  0  0  0  0  0  0999 V2000
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   24.6318    9.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1975    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5602    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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1369489-71-3

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1161002-05-6

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22503-72-6

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Free Base

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28523-86-6

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http://www.selleck.cn/products/sevoflurane.html

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csChFnd80/07282113562D

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S2644

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F 0930, F 0930RS

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5-HT Receptor

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Free Base

>  <CAS> (1,092)
143257-98-1

>  <URL> (1,092)
http://www.selleck.cn/products/lerisetron.html

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csChFnd80/07282113562D

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GluR

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Free Base

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31993-01-8

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http://www.selleck.cn/products/sib-1757.html

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csChFnd80/07282113562D

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6960

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C8H11N5

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S2578

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Free Base

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102-02-3

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CXCR

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1648843-04-2

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Prostaglandin Recept

>  <Form> (1,100)
Free Base

>  <CAS> (1,100)
1164462-05-8

>  <URL> (1,100)
http://www.selleckchem.com/products/tg4-155.html

$$$$

csChFnd80/07282113562D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,101)
7006

>  <Formula> (1,101)
C18H28ClN3O3

>  <MolWeight> (1,101)
369.88622

>  <Cat> (1,101)
S6795

>  <Name> (1,101)
VU0357017 Hydrochloride

>  <Synonyms> (1,101)
CID-25010775

>  <Target> (1,101)
AChR

>  <Form> (1,101)
Hydrochloride

>  <CAS> (1,101)
1135242-13-5

>  <URL> (1,101)
http://www.selleckchem.com/products/vu0357017-hydrochloride.html

$$$$

csChFnd80/07282113562D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 14 18  2  0  0  0  0
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  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
7011

>  <Formula> (1,102)
C14H17NO3

>  <MolWeight> (1,102)
247.28968

>  <Cat> (1,102)
S6804

>  <Name> (1,102)
CX546

>  <Synonyms> (1,102)
N/A

>  <Target> (1,102)
GluR

>  <Form> (1,102)
Free Base

>  <CAS> (1,102)
215923-54-9

>  <URL> (1,102)
http://www.selleckchem.com/products/cx546.html

$$$$

csChFnd80/07282113562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,103)
7039

>  <Formula> (1,103)
C18H18N2O5

>  <MolWeight> (1,103)
342.34592

>  <Cat> (1,103)
S0129

>  <Name> (1,103)
SB-297006

>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
CCR

>  <Form> (1,103)
Free Base

>  <CAS> (1,103)
58816-69-6

>  <URL> (1,103)
http://www.selleckchem.com/products/sb297006.html

$$$$

csChFnd80/07282113562D

 17 17  0  0  0  0  0  0  0  0999 V2000
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  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,104)
7045

>  <Formula> (1,104)
C13H15Cl2NO

>  <MolWeight> (1,104)
272.1703

>  <Cat> (1,104)
S0222

>  <Name> (1,104)
Lvguidingan

>  <Synonyms> (1,104)
Anticonvulsant 7903, 3,4-dichlorophenyl propenylisobutylamide, ÂÈ¹ð¶¡°·

>  <Target> (1,104)
5-HT Receptor

>  <Form> (1,104)
Free Base

>  <CAS> (1,104)
82351-05-1

>  <URL> (1,104)
http://www.selleckchem.com/products/lvguidingan.html

$$$$

csChFnd80/07282113562D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  2  0  0  0  0
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 10 12  2  0  0  0  0
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M  END
>  <Mol_ID> (1,105)
7050

>  <Formula> (1,105)
C19H24ClNO

>  <MolWeight> (1,105)
317.85296

>  <Cat> (1,105)
S0295

>  <Name> (1,105)
Anavex 2-73

>  <Synonyms> (1,105)
Blarcamesine hydrochloride, AVex-73 hydrochloride, AE-37 hydrochloride

>  <Target> (1,105)
Sigma Receptor

>  <Form> (1,105)
Hydrochloride

>  <CAS> (1,105)
195615-84-0

>  <URL> (1,105)
http://www.selleckchem.com/products/anavex-2-73.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,106)
7067

>  <Formula> (1,106)
C23H24FN3O2

>  <MolWeight> (1,106)
393.4539632

>  <Cat> (1,106)
S0779

>  <Name> (1,106)
Pirenperone

>  <Synonyms> (1,106)
R-47456, R-50656

>  <Target> (1,106)
5-HT Receptor

>  <Form> (1,106)
Free Base

>  <CAS> (1,106)
75444-65-4

>  <URL> (1,106)
http://www.selleckchem.com/products/pirenperone.html

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csChFnd80/07282113562D

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7074

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C15H14N4O

>  <MolWeight> (1,107)
266.29786

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S2649

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SB-200646

>  <Synonyms> (1,107)
SB 200646A

>  <Target> (1,107)
5-HT Receptor

>  <Form> (1,107)
Free Base

>  <CAS> (1,107)
143797-63-1

>  <URL> (1,107)
http://www.selleckchem.com/products/sb-200646.html

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csChFnd80/07282113562D

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>  <Mol_ID> (1,108)
7082

>  <Formula> (1,108)
C14H13ClN2O4S

>  <MolWeight> (1,108)
340.78202

>  <Cat> (1,108)
S6806

>  <Name> (1,108)
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>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
GPCR19

>  <Form> (1,108)
Free Base

>  <CAS> (1,108)
882366-16-7

>  <URL> (1,108)
http://www.selleckchem.com/products/sbi-115.html

$$$$

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>  <Mol_ID> (1,109)
7101

>  <Formula> (1,109)
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>  <MolWeight> (1,109)
522.6126

>  <Cat> (1,109)
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>  <Name> (1,109)
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>  <Synonyms> (1,109)
(R)-(+)-WIN 55212

>  <Target> (1,109)
Cannabinoid Receptor

>  <Form> (1,109)
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>  <CAS> (1,109)
131543-23-2

>  <URL> (1,109)
http://www.selleckchem.com/products/win-55-212-2-mesylate.html

$$$$

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415697-08-4

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Ras

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free base

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84783-01-7

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C25H40N8O2

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CCR

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1286279-29-5

>  <URL> (1,112)
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Adrenergic Receptor

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135-87-5

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1380392-05-1

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313493-80-0

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206996-13-6

>  <URL> (1,116)
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221529-58-4

>  <URL> (1,117)
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289480-64-4

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188343-77-3

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68844-77-9

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

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csChFnd80/07282113562D

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S0405

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AF-353

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P2 Receptor

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free base

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865305-30-2

>  <URL> (1,121)
http://www.selleckchem.com/products/af353.html

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csChFnd80/07282113562D

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7161

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C17H18N4

>  <MolWeight> (1,122)
278.35162

>  <Cat> (1,122)
S0457

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DREADD agonist 21

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AChR

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free base

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56296-18-5

>  <URL> (1,122)
http://www.selleckchem.com/products/dreadd-agonist-21.html

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csChFnd80/07282113562D

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KY1220

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Wnt/beta-catenin

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free base

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292168-79-7

>  <URL> (1,123)
http://www.selleckchem.com/products/ky1220.html

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csChFnd80/07282113562D

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1488363-78-5

>  <URL> (1,124)
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M  END
>  <Mol_ID> (1,125)
7175

>  <Formula> (1,125)
C15H15Br2N3O

>  <MolWeight> (1,125)
413.1071

>  <Cat> (1,125)
S0758

>  <Name> (1,125)
BX430

>  <Target> (1,125)
P2 Receptor

>  <Form> (1,125)
free base

>  <CAS> (1,125)
688309-70-8

>  <URL> (1,125)
http://www.selleckchem.com/products/bx430.html

$$$$

csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,126)
7176

>  <Formula> (1,126)
C17H17N3O

>  <MolWeight> (1,126)
279.33638

>  <Cat> (1,126)
S0777

>  <Name> (1,126)
APX-115 free base

>  <Target> (1,126)
NADPH-oxidase

>  <Form> (1,126)
free base

>  <CAS> (1,126)
1270084-92-8

>  <URL> (1,126)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/07282113562D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,127)
7188

>  <Formula> (1,127)
C26H30FNO7S

>  <MolWeight> (1,127)
519.5823032

>  <Cat> (1,127)
S0994

>  <Name> (1,127)
Ipragliflozin L-Proline

>  <Target> (1,127)
SGLT

>  <Form> (1,127)
free base

>  <CAS> (1,127)
951382-34-6

>  <URL> (1,127)
http://www.selleckchem.com/products/ipragliflozin-l-proline.html

$$$$

csChFnd80/07282113562D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,128)
7196

>  <Formula> (1,128)
C10H14O

>  <MolWeight> (1,128)
150.21756

>  <Cat> (1,128)
S3205

>  <Name> (1,128)
Perillaldehyde

>  <Target> (1,128)
AhR

>  <Form> (1,128)
free base

>  <CAS> (1,128)
18031-40-8

>  <URL> (1,128)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,129)
7202

>  <Formula> (1,129)
C15H22N2Na2O17P2

>  <MolWeight> (1,129)
610.265442

>  <Cat> (1,129)
S3216

>  <Name> (1,129)
Uridine 5'-diphosphoglucose disodium salt

>  <Target> (1,129)
P2 Receptor

>  <Form> (1,129)
disodium

>  <CAS> (1,129)
28053-08-9

>  <URL> (1,129)
http://www.selleckchem.com/products/uridine-5-diphosphoglucose-disodium-salt.html

$$$$

csChFnd80/07282113562D

 60 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,130)
7203

>  <Formula> (1,130)
C47H48N3NaO7S2

>  <MolWeight> (1,130)
854.01969

>  <Cat> (1,130)
S3217

>  <Name> (1,130)
Brilliant Blue G

>  <Target> (1,130)
P2 Receptor

>  <Form> (1,130)
free base

>  <CAS> (1,130)
6104-58-1

>  <URL> (1,130)
http://www.selleckchem.com/products/brilliant-blue-g.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (1,131)
7220

>  <Formula> (1,131)
C14H14O4

>  <MolWeight> (1,131)
246.25856

>  <Cat> (1,131)
S3245

>  <Name> (1,131)
Nodakenetin

>  <Target> (1,131)
Carbohydrate Metabol

>  <Form> (1,131)
free base

>  <CAS> (1,131)
495-32-9

>  <URL> (1,131)
http://www.selleckchem.com/products/nodakenetin.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (1,132)
7221

>  <Formula> (1,132)
C42H64O14

>  <MolWeight> (1,132)
792.94916

>  <Cat> (1,132)
S3246

>  <Name> (1,132)
Picfeltarraenin IB

>  <Target> (1,132)
AChR

>  <Form> (1,132)
free base

>  <CAS> (1,132)
97230-46-1

>  <URL> (1,132)
http://www.selleckchem.com/products/picfeltarraenin-ib.html

$$$$

csChFnd80/07282113562D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,133)
7259

>  <Formula> (1,133)
C11H12O3

>  <MolWeight> (1,133)
192.21118

>  <Cat> (1,133)
S3291

>  <Name> (1,133)
Myristicin

>  <Target> (1,133)
MAO

>  <Form> (1,133)
free base

>  <CAS> (1,133)
607-91-0

>  <URL> (1,133)
http://www.selleckchem.com/products/myristicin.html

$$$$

csChFnd80/07282113562D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 11 16  1  1  0  0  0
 11 17  1  6  0  0  0
 16 18  1  0  0  0  0
  8 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 21  1  1  0  0  0
 25 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  1  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
7261

>  <Formula> (1,134)
C17H24O11

>  <MolWeight> (1,134)
404.36586

>  <Cat> (1,134)
S3293

>  <Name> (1,134)
Gardenoside

>  <Target> (1,134)
Interleukins

>  <Form> (1,134)
free base

>  <CAS> (1,134)
24512-62-7

>  <URL> (1,134)
http://www.selleckchem.com/products/gardenoside.html

$$$$

csChFnd80/07282113562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,135)
7262

>  <Formula> (1,135)
C16H17NO3

>  <MolWeight> (1,135)
271.31108

>  <Cat> (1,135)
S3294

>  <Name> (1,135)
Demethyl-Coclaurine

>  <Target> (1,135)
Adrenergic Receptor

>  <Form> (1,135)
free base

>  <CAS> (1,135)
5843-65-2

>  <URL> (1,135)
http://www.selleckchem.com/products/demethyl-coclaurine.html

$$$$

csChFnd80/07282113562D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4323    3.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2193    3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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  3 13  1  1  0  0  0
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M  END
>  <Mol_ID> (1,136)
7266

>  <Formula> (1,136)
C12H16N2O

>  <MolWeight> (1,136)
204.26824

>  <Cat> (1,136)
S3298

>  <Name> (1,136)
Caulophylline (N-Methylcytisine)

>  <Target> (1,136)
AChR

>  <Form> (1,136)
free base

>  <CAS> (1,136)
486-86-2 (63699-79-6, 207-643-8)

>  <URL> (1,136)
http://www.selleckchem.com/products/caulophylline-n-methylcytisine-.html

$$$$

csChFnd80/07282113562D

 24 29  0  0  0  0  0  0  0  0999 V2000
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    3.6373    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,137)
7272

>  <Formula> (1,137)
C19H17NO4

>  <MolWeight> (1,137)
323.34258

>  <Cat> (1,137)
S3304

>  <Name> (1,137)
Stylopine (Trahydocoptisine)

>  <Target> (1,137)
NOS

>  <Form> (1,137)
free base

>  <CAS> (1,137)
4312-32-7

>  <URL> (1,137)
http://www.selleckchem.com/products/stylopine-trahydocoptisine-.html

$$$$

csChFnd80/07282113562D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,138)
7279

>  <Formula> (1,138)
C9H10N2O5

>  <MolWeight> (1,138)
226.1861

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M  END
>  <Mol_ID> (1,143)
7308

>  <Formula> (1,143)
C18H19ClN4O

>  <MolWeight> (1,143)
342.82266

>  <Cat> (1,143)
S6887

>  <Name> (1,143)
Clozapine N-oxide

>  <Target> (1,143)
AChR

>  <Form> (1,143)
free base

>  <CAS> (1,143)
34233-69-7

>  <URL> (1,143)
http://www.selleckchem.com/products/clozapine-n-oxide.html

$$$$

csChFnd80/07282113562D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,144)
7310

>  <Formula> (1,144)
C5H6O4

>  <MolWeight> (1,144)
130.09874

>  <Cat> (1,144)
S6889

>  <Name> (1,144)
Monomethyl Fumarate

>  <Target> (1,144)
GPR

>  <Form> (1,144)
free base

>  <CAS> (1,144)
2756-87-8

>  <URL> (1,144)
http://www.selleckchem.com/products/monomethyl-fumarate.html

$$$$

csChFnd80/07282113562D

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 14 15  1  0  0  0  0
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 16 21  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 37 38  1  0  0  0  0
 25 37  1  0  0  0  0
 22 23  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
7315

>  <Formula> (1,145)
C33H36N2O3

>  <MolWeight> (1,145)
508.65054

>  <Cat> (1,145)
S6905

>  <Name> (1,145)
MCP110

>  <Target> (1,145)
Ras

>  <Form> (1,145)
free base

>  <CAS> (1,145)
521310-51-0

>  <URL> (1,145)
http://www.selleckchem.com/products/mcp110.html

$$$$

csChFnd80/07282113562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,146)
7316

>  <Formula> (1,146)
C10H20O2

>  <MolWeight> (1,146)
172.2646

>  <Cat> (1,146)
S6906

>  <Name> (1,146)
Capric acid

>  <Target> (1,146)
GluR

>  <Form> (1,146)
free base

>  <CAS> (1,146)
334-48-5

>  <URL> (1,146)
http://www.selleckchem.com/products/capric-acid.html

$$$$

csChFnd80/07282113562D

 37 42  0  0  0  0  0  0  0  0999 V2000
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 12  6  1  0  0  0  0
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 25 20  1  0  0  0  0
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 32 33  1  0  0  0  0
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  3 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,147)
7317

>  <Formula> (1,147)
C25H29N9O3

>  <MolWeight> (1,147)
503.55626

>  <Cat> (1,147)
S6910

>  <Name> (1,147)
Preladenant

>  <Target> (1,147)
Adenosine Receptor

>  <Form> (1,147)
free base

>  <CAS> (1,147)
377727-87-2

>  <URL> (1,147)
http://www.selleckchem.com/products/preladenant.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (1,151)
7367

>  <Formula> (1,151)
C97H144FN33O19S2

>  <MolWeight> (1,151)
2159.5193632

>  <Cat> (1,151)
S9665

>  <Name> (1,151)
Motixafortide (BL-8040)

>  <Target> (1,151)
CXCR

>  <Form> (1,151)
free base

>  <CAS> (1,151)
664334-36-5

>  <URL> (1,151)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/07282113562D

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  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  8 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  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  5 20  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 19  1  0  0  0  0
 27 30  2  0  0  0  0
  1 31  1  6  0  0  0
  2 32  1  1  0  0  0
  3 34  1  1  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
7371

>  <Formula> (1,152)
C28H26N4O3

>  <MolWeight> (1,152)
466.53104

>  <Cat> (1,152)
S1421

>  <Name> (1,152)
Staurosporine

>  <Synonyms> (1,152)
CGP 41251

>  <Target> (1,152)
PKC,ADC Cytotoxin,PKA,S6 Kinase,CaMK,PKG i

>  <Form> (1,152)
Free Base

>  <CAS> (1,152)
62996-74-1

>  <URL> (1,152)
https://www.selleckchem.com/products/Staurosporine.html

$$$$

csChFnd80/07282113562D

 18 18  0  0  0  0  0  0  0  0999 V2000
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   11.8715    4.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2549    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,153)
7388

>  <Formula> (1,153)
C12H13ClN2O3

>  <MolWeight> (1,153)
268.69622

>  <Cat> (1,153)
S0541

>  <Name> (1,153)
Dazoxiben hydrochloride

>  <Synonyms> (1,153)
Dazoxiben HCl

>  <Target> (1,153)
Prostaglandin Receptor

>  <Form> (1,153)
Hydrochloride

>  <CAS> (1,153)
74226-22-5

>  <URL> (1,153)
https://www.selleckchem.com/products/dazoxiben.html

$$$$

csChFnd80/07282113562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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  2 20  1  0  0  0  0
  2 32  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 12  5  1  6  0  0  0
  5 13  1  0  0  0  0
  8  6  1  1  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,154)
7389

>  <Formula> (1,154)
C28H27N3O4

>  <MolWeight> (1,154)
469.53168

>  <Cat> (1,154)
S0547

>  <Name> (1,154)
HCH6-1

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
FPR

>  <Form> (1,154)
Free Base

>  <CAS> (1,154)
1435265-06-7

>  <URL> (1,154)
https://www.selleckchem.com/products/hch6-1.html

$$$$

csChFnd80/07282113562D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    5.4895    7.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    4.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1845    3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
 10  4  1  6  0  0  0
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  8  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 12  1  6  0  0  0
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 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,155)
7390

>  <Formula> (1,155)
C17H23N3O3

>  <MolWeight> (1,155)
317.38282

>  <Cat> (1,155)
S0552

>  <Name> (1,155)
BNC210

>  <Synonyms> (1,155)
H-Ile-Trp-OH, IW-2143

>  <Target> (1,155)
AChR

>  <Form> (1,155)
Free Base

>  <CAS> (1,155)
13589-06-5

>  <URL> (1,155)
https://www.selleckchem.com/products/bnc210.html

$$$$

csChFnd80/07282113562D

 17 19  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
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  5  7  1  0  0  0  0
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  7  8  2  0  0  0  0
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,156)
7391

>  <Formula> (1,156)
C14H14ClNS

>  <MolWeight> (1,156)
263.78566

>  <Cat> (1,156)
S0721

>  <Name> (1,156)
Ticlopidine

>  <Synonyms> (1,156)
Yuclid, Ticlopidinum, Ticlopidina

>  <Target> (1,156)
P450 (e.g. CYP17). Adenosine Receptor

>  <Form> (1,156)
Free Base

>  <CAS> (1,156)
55142-85-3

>  <URL> (1,156)
https://www.selleckchem.com/products/ticlopidine.html

$$$$

csChFnd80/07282113562D

223227  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,157)
7402

>  <Formula> (1,157)
C142H224N40O39S

>  <MolWeight> (1,157)
3147.60756

>  <Cat> (1,157)
S8414

>  <Name> (1,157)
PACAP 1-27

>  <Synonyms> (1,157)
N/A

>  <Target> (1,157)
cAMP

>  <Form> (1,157)
Free Base

>  <CAS> (1,157)
127317-03-7

>  <URL> (1,157)
https://www.selleckchem.com/products/pacap-1-27.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (1,158)
7403

>  <Formula> (1,158)
C203H331N63O53S

>  <MolWeight> (1,158)
4534.25554

>  <Cat> (1,158)
S8415

>  <Name> (1,158)
PACAP 1-38

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
cAMP

>  <Form> (1,158)
Free Base

>  <CAS> (1,158)
137061-48-4

>  <URL> (1,158)
https://www.selleckchem.com/products/pacap-1-38.html

$$$$

csChFnd80/07282113562D

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>  <Formula> (1,159)
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>  <MolWeight> (1,159)
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>  <Cat> (1,159)
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>  <Name> (1,159)
Ginsenoside Ro

>  <Synonyms> (1,159)
Chikusetsusaponin V

>  <Target> (1,159)
others

>  <Form> (1,159)
Free Base

>  <CAS> (1,159)
34367-04-9

>  <URL> (1,159)
https://www.selleckchem.com/products/ginsenoside-ro.html

$$$$

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>  <Mol_ID> (1,160)
7450

>  <Formula> (1,160)
C56H73N11O12S2

>  <MolWeight> (1,160)
1156.37532

>  <Cat> (1,160)
P1088

>  <Name> (1,160)
Lanreotide acetate

>  <Synonyms> (1,160)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin

>  <Target> (1,160)
GHSR

>  <Form> (1,160)
Acetate

>  <CAS> (1,160)
2378114-72-6

>  <URL> (1,160)
https://www.selleckchem.com/products/lanreotide-acetate.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (1,161)
7452

>  <Formula> (1,161)
C16H19NO3S

>  <MolWeight> (1,161)
305.39196

>  <Cat> (1,161)
S0001

>  <Name> (1,161)
GSK137647A

>  <Synonyms> (1,161)
GSK 137647

>  <Target> (1,161)
GPR

>  <Form> (1,161)
Free Base

>  <CAS> (1,161)
349085-82-1

>  <URL> (1,161)
https://www.selleckchem.com/products/gsk137647a.html

$$$$

csChFnd80/07282113562D

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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,162)
7461

>  <Formula> (1,162)
C12H16ClN3O2

>  <MolWeight> (1,162)
269.72734

>  <Cat> (1,162)
S0104

>  <Name> (1,162)
Pardoprunox (SLV-308) hydrochloride

>  <Synonyms> (1,162)
Pardoprunox HCl, DU-126891 hydrochloride, SME-308 hydrochloride

>  <Target> (1,162)
Dopamine Receptor. 5-HT Receptor

>  <Form> (1,162)
Hydrochloride

>  <CAS> (1,162)
269718-83-4

>  <URL> (1,162)
https://www.selleckchem.com/products/pardoprunox-hydrochloride.html

$$$$

csChFnd80/07282113562D

 19 17  0  0  0  0  0  0  0  0999 V2000
    0.4601    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3720    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9471    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1596    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3720    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5845    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    6.9629    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9629    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,163)
7462

>  <Formula> (1,163)
C13H22Br2Cl2N2

>  <MolWeight> (1,163)
437.04118

>  <Cat> (1,163)
S0106

>  <Name> (1,163)
BD-1047 dihydrobromide

>  <Synonyms> (1,163)
BD-1047 HBr

>  <Target> (1,163)
Sigma Receptor

>  <Form> (1,163)
Dihydrobromid

>  <CAS> (1,163)
138356-21-5

>  <URL> (1,163)
https://www.selleckchem.com/products/bd-1047-dihydrobromide.html

$$$$

csChFnd80/07282113562D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   13.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   15.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   16.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   16.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 26  1  0  0  0  0
 11 22  1  0  0  0  0
 11 25  2  0  0  0  0
 12 27  1  0  0  0  0
 12 29  2  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
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,164)
7463

>  <Formula> (1,164)
C21H29N5O6S

>  <MolWeight> (1,164)
479.54986

>  <Cat> (1,164)
S0110

>  <Name> (1,164)
APD597

>  <Synonyms> (1,164)
JNJ-38431055

>  <Target> (1,164)
GPR. P450 (e.g. CYP17)

>  <Form> (1,164)
Free Base

>  <CAS> (1,164)
897732-93-3

>  <URL> (1,164)
https://www.selleckchem.com/products/apd597.html

$$$$

csChFnd80/07282113562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.1573    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,165)
7465

>  <Formula> (1,165)
C18H12ClNO3

>  <MolWeight> (1,165)
325.74578

>  <Cat> (1,165)
S0141

>  <Name> (1,165)
NQ301

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
CD markers. Prostaglandin Receptor

>  <Form> (1,165)
Free Base

>  <CAS> (1,165)
130089-98-4

>  <URL> (1,165)
https://www.selleckchem.com/products/nq301.html

$$$$

csChFnd80/07282113562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    9.0850    3.3337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    6.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932    3.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182    5.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    4.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,166)
7473

>  <Formula> (1,166)
C13H11N3OS

>  <MolWeight> (1,166)
257.31094

>  <Cat> (1,166)
S0152

>  <Name> (1,166)
PKG drug G1

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
PKG

>  <Form> (1,166)
Free Base

>  <CAS> (1,166)
374703-78-3

>  <URL> (1,166)
https://www.selleckchem.com/products/pkg-drug-g1.html

$$$$

csChFnd80/07282113562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    1.3514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    4.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  2  0  0  0  0
  3 17  1  0  0  0  0
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  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,167)
7477

>  <Formula> (1,167)
C14H15N3O

>  <MolWeight> (1,167)
241.2884

>  <Cat> (1,167)
S0165

>  <Name> (1,167)
Ampalex (CX-516)

>  <Synonyms> (1,167)
Ampakine CX 516, BDP-12, SPD 420

>  <Target> (1,167)
GluR

>  <Form> (1,167)
Free Base

>  <CAS> (1,167)
154235-83-3

>  <URL> (1,167)
https://www.selleckchem.com/products/cx-516.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,168)
7484

>  <Formula> (1,168)
C12H21N3O2

>  <MolWeight> (1,168)
239.31404

>  <Cat> (1,168)
S0208

>  <Name> (1,168)
6-OAU

>  <Synonyms> (1,168)
GTPL5846, 6-n-octylaminouracil

>  <Target> (1,168)
GPR

>  <Form> (1,168)
Free Base

>  <CAS> (1,168)
83797-69-7

>  <URL> (1,168)
https://www.selleckchem.com/products/gtpl5846.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,169)
7493

>  <Formula> (1,169)
C13H14N2O3

>  <MolWeight> (1,169)
246.26186

>  <Cat> (1,169)
S0323

>  <Name> (1,169)
Antineoplaston A10

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
Ras

>  <Form> (1,169)
Free Base

>  <CAS> (1,169)
91531-30-5

>  <URL> (1,169)
https://www.selleckchem.com/products/antineoplaston-a10.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,170)
7513

>  <Formula> (1,170)
C25H26F3N5O3

>  <MolWeight> (1,170)
501.5008496

>  <Cat> (1,170)
S0495

>  <Name> (1,170)
BI-671800

>  <Synonyms> (1,170)
AP-761, Cmpd A

>  <Target> (1,170)
Prostaglandin Receptor

>  <Form> (1,170)
Free Base

>  <CAS> (1,170)
1093108-50-9

>  <URL> (1,170)
https://www.selleckchem.com/products/ap-761-bi671800.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,171)
7514

>  <Formula> (1,171)
C23H32N2O6

>  <MolWeight> (1,171)
432.50998

>  <Cat> (1,171)
S0496

>  <Name> (1,171)
PF-04995274

>  <Synonyms> (1,171)
PF-4995274

>  <Target> (1,171)
5-HT Receptor

>  <Form> (1,171)
Free Base

>  <CAS> (1,171)
1331782-27-4

>  <URL> (1,171)
https://www.selleckchem.com/products/pf-04995274.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,172)
7516

>  <Formula> (1,172)
C18H18ClIN6O4

>  <MolWeight> (1,172)
544.73079

>  <Cat> (1,172)
S0498

>  <Name> (1,172)
Namodenoson (CF-102)

>  <Synonyms> (1,172)
2-Cl-IB-MECA

>  <Target> (1,172)
Adenosine Receptor

>  <Form> (1,172)
Free Base

>  <CAS> (1,172)
163042-96-4

>  <URL> (1,172)
https://www.selleckchem.com/products/namodenoson-cf-102.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,173)
7517

>  <Formula> (1,173)
C20H34N4O4

>  <MolWeight> (1,173)
394.50836

>  <Cat> (1,173)
S0766

>  <Name> (1,173)
RHC 80267

>  <Synonyms> (1,173)
U-57908

>  <Target> (1,173)
AChR. COX. Phospholipase (e.g. PLA)

>  <Form> (1,173)
Free Base

>  <CAS> (1,173)
83654-05-1

>  <URL> (1,173)
https://www.selleckchem.com/products/rhc-80267.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,174)
7519

>  <Formula> (1,174)
C22H18F6N2O3

>  <MolWeight> (1,174)
472.3803392

>  <Cat> (1,174)
S0772

>  <Name> (1,174)
L-732138

>  <Synonyms> (1,174)
L-732,138

>  <Target> (1,174)
Neurokinin Receptor

>  <Form> (1,174)
Free Base

>  <CAS> (1,174)
148451-96-1

>  <URL> (1,174)
https://www.selleckchem.com/products/l-732138.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,175)
7521

>  <Formula> (1,175)
C16H12ClNO

>  <MolWeight> (1,175)
269.72558

>  <Cat> (1,175)
S0780

>  <Name> (1,175)
Oncrasin-1

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
DNA/RNA Synthesis. Ras. PKC

>  <Form> (1,175)
Free Base

>  <CAS> (1,175)
75629-57-1

>  <URL> (1,175)
https://www.selleckchem.com/products/oncrasin-1.html

$$$$

csChFnd80/07282113562D

 23 25  0  0  0  0  0  0  0  0999 V2000
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7523

>  <Formula> (1,176)
C16H9ClF3NO2

>  <MolWeight> (1,176)
339.6963696

>  <Cat> (1,176)
S0782

>  <Name> (1,176)
VU0238441

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
AChR

>  <Form> (1,176)
Free Base

>  <CAS> (1,176)
85511-68-8

>  <URL> (1,176)
https://www.selleckchem.com/products/vu0238441.html

$$$$

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M  END
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C15H10BrNO2

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>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
AChR

>  <Form> (1,177)
Free Base

>  <CAS> (1,177)
79183-37-2

>  <URL> (1,177)
https://www.selleckchem.com/products/vu0119498.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,178)
7528

>  <Formula> (1,178)
C26H30N6O3

>  <MolWeight> (1,178)
474.5548

>  <Cat> (1,178)
S0826

>  <Name> (1,178)
A-740003

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
P2 Receptor. Interleukins

>  <Form> (1,178)
Free Base

>  <CAS> (1,178)
861393-28-4

>  <URL> (1,178)
https://www.selleckchem.com/products/a-740003.html

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csChFnd80/07282113562D

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>  <Mol_ID> (1,179)
7533

>  <Formula> (1,179)
C20H31NO3

>  <MolWeight> (1,179)
333.46504

>  <Cat> (1,179)
S0869

>  <Name> (1,179)
Carbetapentane

>  <Synonyms> (1,179)
Pentoxyverine, CB

>  <Target> (1,179)
Sigma Receptor

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
77-23-6

>  <URL> (1,179)
https://www.selleckchem.com/products/carbetapentane.html

$$$$

csChFnd80/07282113562D

 19 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,180)
7537

>  <Formula> (1,180)
C15H9NO3

>  <MolWeight> (1,180)
251.23686

>  <Cat> (1,180)
S0890

>  <Name> (1,180)
MLS000532223

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
Rho

>  <Form> (1,180)
Free Base

>  <CAS> (1,180)
16616-39-0

>  <URL> (1,180)
https://www.selleckchem.com/products/mls000532223.html

$$$$

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7540

>  <Formula> (1,181)
C24H21F3N2O4S

>  <MolWeight> (1,181)
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>  <Cat> (1,181)
S0978

>  <Name> (1,181)
TBOPP

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
DOCK1

>  <Form> (1,181)
Free Base

>  <CAS> (1,181)
1996629-79-8

>  <URL> (1,181)
https://www.selleckchem.com/products/tbopp.html

$$$$

csChFnd80/07282113562D

 44 48  0  0  0  0  0  0  0  0999 V2000
    2.4168    4.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6232    4.8734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168    2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    4.1733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6232    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    2.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    6.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    2.0905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6705    2.7850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2592    2.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6705    4.1703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2592    4.1847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9001    4.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    4.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168    5.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    5.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    8.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6137    8.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236   10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8045    8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7895    6.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2230    6.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2230    8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987    8.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695    6.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4501    6.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9910   10.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097   11.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097   12.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9910   13.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   12.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   11.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550   13.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 15 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  1  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  6  0  0  0
 11 19  1  0  0  0  0
 19 23  1  6  0  0  0
 15 24  1  1  0  0  0
 24 25  1  0  0  0  0
 16 26  1  6  0  0  0
 21 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,182)
7548

>  <Formula> (1,182)
C29H30O13

>  <MolWeight> (1,182)
586.5407

>  <Cat> (1,182)
S1273

>  <Name> (1,182)
Amarogentin

>  <Synonyms> (1,182)
AG

>  <Target> (1,182)
Taste Receptor. TNF-alpha. Apoptosis related

>  <Form> (1,182)
Free Base

>  <CAS> (1,182)
21018-84-8

>  <URL> (1,182)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/07282113562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.1332    5.6116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    5.6116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    0.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    7.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,183)
7560

>  <Formula> (1,183)
C13H17Cl2N3O2S

>  <MolWeight> (1,183)
350.26398

>  <Cat> (1,183)
S2964

>  <Name> (1,183)
HA-100 dihydrochloride

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
PKG, PKA, PKC, MLCK

>  <Form> (1,183)
Dihydrochlori

>  <CAS> (1,183)
210297-47-5

>  <URL> (1,183)
https://www.selleckchem.com/products/ha-100.html

$$$$

csChFnd80/07282113562D

 33 35  0  0  0  0  0  0  0  0999 V2000
   14.1487   10.0827    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3380    7.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   10.0175    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.4198    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5504    3.6212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3380    2.9212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1256    3.6212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8516    2.9117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8751    5.4478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3380    5.7213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1256    5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    1.4535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8751    3.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    6.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3101    6.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5307    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.4433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6800    7.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751    7.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    8.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4849    8.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380    4.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    2.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  2  1  6  0  0  0
 25  3  1  6  0  0  0
  4 29  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  1  0  0  0
 11 17  1  0  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  1  1  0  0  0
  8 31  1  1  0  0  0
  7 32  1  6  0  0  0
  9 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,184)
7580

>  <Formula> (1,184)
C24H39NaO4

>  <MolWeight> (1,184)
414.55383

>  <Cat> (1,184)
S3069

>  <Name> (1,184)
Deoxycholic acid sodium salt

>  <Synonyms> (1,184)
Sodium Deoxycholate, Sodium Desoxycholate, Cholanoic Acid, ATX-101, Ky

>  <Target> (1,184)
GPCR19

>  <Form> (1,184)
Sodium salt

>  <CAS> (1,184)
302-95-4

>  <URL> (1,184)
https://www.selleckchem.com/products/deoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/07282113562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,185)
7625

>  <Formula> (1,185)
C9H10N2

>  <MolWeight> (1,185)
146.1891

>  <Cat> (1,185)
S3311

>  <Name> (1,185)
Myosmine

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
AChR

>  <Form> (1,185)
Free Base

>  <CAS> (1,185)
532-12-7

>  <URL> (1,185)
https://www.selleckchem.com/products/myosmine.html

$$$$

csChFnd80/07282113562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    4.1003    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,186)
7659

>  <Formula> (1,186)
C7H9ClN2O

>  <MolWeight> (1,186)
172.61216

>  <Cat> (1,186)
S3346

>  <Name> (1,186)
1-Methylnicotinamide chloride

>  <Synonyms> (1,186)
1-MNA, 3-Carbamoyl-1-methylpyridin-1-ium chloride, Trigonellamide chlo

>  <Target> (1,186)
Prostaglandin Receptor

>  <Form> (1,186)
Chloride

>  <CAS> (1,186)
1005-24-9

>  <URL> (1,186)
https://www.selleckchem.com/products/1-methylnicotinamide-chloride.html

$$$$

csChFnd80/07282113562D

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1416    2.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    3.2799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3792    4.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0050    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4740    3.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6892    4.1199    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.0815    3.9735    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6839    4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145    6.0816    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.8355    5.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5451    7.3606    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3935    6.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    2.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    5.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486    5.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678    3.0171    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4020    7.4122    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 16 23  2  0  0  0  0
  9  5  1  1  0  0  0
 11 14  1  1  0  0  0
 13 24  1  6  0  0  0
 12 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,187)
7678

>  <Formula> (1,187)
C9H12N2Na2O12P2

>  <MolWeight> (1,187)
448.124842

>  <Cat> (1,187)
S3368

>  <Name> (1,187)
Uridine-5'-diphosphate disodium salt

>  <Synonyms> (1,187)
UDP disodium salt

>  <Target> (1,187)
P2 Receptor

>  <Form> (1,187)
Disodium salt

>  <CAS> (1,187)
27821-45-0

>  <URL> (1,187)
https://www.selleckchem.com/products/uridine-5-diphosphate-disodium-salt.html

$$$$

csChFnd80/07282113562D

 77 82  0  0  0  0  0  0  0  0999 V2000
   14.6227    4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7698    3.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227    5.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4948    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3350    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1466    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4103    6.3253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9262    2.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2766    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0891    2.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032    7.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6460    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1644    8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9556    6.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    4.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3528   10.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1543   12.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7944    7.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9998    9.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0682    7.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    5.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0005    8.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   14.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617   12.5880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2183    7.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3293   14.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5509   16.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   12.5922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5527   14.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652   16.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   11.8931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4226   13.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7812   14.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5527   12.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   10.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   14.6935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9910   14.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7783   11.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910   12.6301    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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  5  9  1  0  0  0  0
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  6 10  2  0  0  0  0
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  7 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 17 19  1  1  0  0  0
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 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
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 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  6  0  0  0
 31 37  1  0  0  0  0
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 38 45  1  0  0  0  0
 39 46  1  0  0  0  0
 40 47  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 42 50  1  0  0  0  0
 51 43  1  1  0  0  0
 48 52  1  6  0  0  0
 48 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 54  1  0  0  0  0
 52 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 56 59  2  0  0  0  0
 56 60  1  0  0  0  0
 61 57  1  1  0  0  0
 59 62  1  0  0  0  0
 60 63  2  0  0  0  0
 61 64  1  0  0  0  0
 61 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  2  0  0  0  0
 63 66  1  0  0  0  0
 64 68  1  0  0  0  0
 64 69  1  6  0  0  0
 65 70  1  0  0  0  0
 65 71  2  0  0  0  0
 66 72  2  0  0  0  0
 67 73  1  0  0  0  0
 72 74  1  0  0  0  0
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 37 75  2  0  0  0  0
 21 76  2  0  0  0  0
 14 77  2  0  0  0  0
M  END
>  <Mol_ID> (1,188)
7698

>  <Formula> (1,188)
C54H69N11O10S2

>  <MolWeight> (1,188)
1096.32336

>  <Cat> (1,188)
S6948

>  <Name> (1,188)
Lanreotide

>  <Synonyms> (1,188)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin

>  <Target> (1,188)
GHSR

>  <Form> (1,188)
Free Base

>  <CAS> (1,188)
108736-35-2

>  <URL> (1,188)
https://www.selleckchem.com/products/lanreotide.html

$$$$

csChFnd80/07282113562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.8999    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    3.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    3.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    4.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329    4.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540    6.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    6.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739    3.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1365    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,189)
7700

>  <Formula> (1,189)
C19H28ClNO3

>  <MolWeight> (1,189)
353.88352

>  <Cat> (1,189)
S6950

>  <Name> (1,189)
PRE-084 hydrochloride

>  <Synonyms> (1,189)
PRE-084 HCl

>  <Target> (1,189)
Sigma Receptor

>  <Form> (1,189)
Hydrochloride

>  <CAS> (1,189)
75136-54-8

>  <URL> (1,189)
https://www.selleckchem.com/products/pre-084-hydrochloride.html

$$$$

csChFnd80/07282113562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2770    1.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,190)
7728

>  <Formula> (1,190)
C12H8N4O6S

>  <MolWeight> (1,190)
336.28012

>  <Cat> (1,190)
S9686

>  <Name> (1,190)
NBQX (FG9202)

>  <Synonyms> (1,190)
NNC 079202

>  <Target> (1,190)
GluR

>  <Form> (1,190)
Free Base

>  <CAS> (1,190)
118876-58-7

>  <URL> (1,190)
https://www.selleckchem.com/products/nbqx.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,191)
7747

>  <Formula> (1,191)
C18H18ClN3O

>  <MolWeight> (1,191)
327.80802

>  <Cat> (1,191)
S5197

>  <Name> (1,191)
Loxapine

>  <Synonyms> (1,191)
Adasuve

>  <Target> (1,191)
5-HT Receptor

>  <Form> (1,191)
Free Base

>  <CAS> (1,191)
1977-10-2

>  <URL> (1,191)
http://www.selleckchem.com/products/loxapine.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,192)
7748

>  <Formula> (1,192)
C16H22ClNO2

>  <MolWeight> (1,192)
295.80438

>  <Cat> (1,192)
S5981

>  <Name> (1,192)
S(-)-Propranolol hydrochloride

>  <Synonyms> (1,192)
Hemangeol, Inderal

>  <Target> (1,192)
Adrenergic Receptor

>  <Form> (1,192)
Hydrochloride

>  <CAS> (1,192)
4199-10-4

>  <URL> (1,192)
http://www.selleckchem.com/products/s-propranolol-hydrochloride.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,193)
7758

>  <Formula> (1,193)
C25H34O8

>  <MolWeight> (1,193)
462.53266

>  <Cat> (1,193)
S5972

>  <Name> (1,193)
Hydrocortisone hemisuccinate

>  <Synonyms> (1,193)
A-hydrocort, Hydrocortisone 21-hemisuccinate

>  <Target> (1,193)
Interleukins

>  <Form> (1,193)
Hemisuccinate

>  <CAS> (1,193)
2203-97-6

>  <URL> (1,193)
http://www.selleckchem.com/products/hydrocortisone-hemisuccinate.html

$$$$

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M  END
>  <Mol_ID> (1,194)
7766

>  <Formula> (1,194)
C22H22F3N

>  <MolWeight> (1,194)
357.4119896

>  <Cat> (1,194)
S5191

>  <Name> (1,194)
Cinacalcet

>  <Synonyms> (1,194)
AMG073, Sensipar, Cin

>  <Target> (1,194)
Calcium Channel

>  <Form> (1,194)
Free Base

>  <CAS> (1,194)
226256-56-0

>  <URL> (1,194)
http://www.selleckchem.com/products/cinacalcet.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (1,195)
7767

>  <Formula> (1,195)
C13H14ClN3

>  <MolWeight> (1,195)
247.72336

>  <Cat> (1,195)
S5022

>  <Name> (1,195)
Varenicline Hydrochloride

>  <Synonyms> (1,195)
CP 526555 hydrochloride

>  <Target> (1,195)
AChR

>  <Form> (1,195)
Hydrochloride

>  <CAS> (1,195)
230615-23-3

>  <URL> (1,195)
http://www.selleckchem.com/products/varenicline-hydrochloride.html

$$$$

csChFnd80/07282113562D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,196)
7769

>  <Formula> (1,196)
C19H20ClFN4

>  <MolWeight> (1,196)
358.8403032

>  <Cat> (1,196)
S9789

>  <Name> (1,196)
JHU37152

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
AChR

>  <Form> (1,196)
Free Base

>  <CAS> (1,196)
2369979-67-7

>  <URL> (1,196)
http://www.selleckchem.com/products/jhu37152.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,197)
7770

>  <Formula> (1,197)
C19H20ClFN4

>  <MolWeight> (1,197)
358.8403032

>  <Cat> (1,197)
S9790

>  <Name> (1,197)
JHU37160

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
AChR

>  <Form> (1,197)
Free Base

>  <CAS> (1,197)
2369979-68-8

>  <URL> (1,197)
http://www.selleckchem.com/products/jhu37160.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,198)
7772

>  <Formula> (1,198)
C22H28FNa2O8P

>  <MolWeight> (1,198)
516.4046242

>  <Cat> (1,198)
S5956

>  <Name> (1,198)
Dexamethasone phosphate disodium

>  <Synonyms> (1,198)
DEX, Dexacort, Decadron, Dexair, Hexadrol, Maxidex, Dexamethasone 21-phosphate disodium salt

>  <Target> (1,198)
Glucocorticoid Receptor

>  <Form> (1,198)
Disodium

>  <CAS> (1,198)
2392-39-4

>  <URL> (1,198)
http://www.selleckchem.com/products/dexamethasone-phosphate-disodium.html

$$$$

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M  END
>  <Mol_ID> (1,199)
7782

>  <Formula> (1,199)
C20H19N7O2

>  <MolWeight> (1,199)
389.41056

>  <Cat> (1,199)
S2945

>  <Name> (1,199)
SCH-442416

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Adenosine Receptor

>  <Form> (1,199)
Free Base

>  <CAS> (1,199)
316173-57-6

>  <URL> (1,199)
http://www.selleckchem.com/products/sch-442416.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (1,200)
7786

>  <Formula> (1,200)
C20H29N5O3

>  <MolWeight> (1,200)
387.47596

>  <Cat> (1,200)
S5965

>  <Name> (1,200)
Urapidil

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Adrenergic Receptor

>  <Form> (1,200)
Free Base

>  <CAS> (1,200)
34661-75-1

>  <URL> (1,200)
http://www.selleckchem.com/products/urapidil.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,201)
7796

>  <Formula> (1,201)
C20H32N2O11

>  <MolWeight> (1,201)
476.47488

>  <Cat> (1,201)
S5954

>  <Name> (1,201)
L-(-)-¦Á-Methyldopa hydrate

>  <Synonyms> (1,201)
Methyldopa hydrate, MK-351 hydrate

>  <Target> (1,201)
Adrenergic Receptor

>  <Form> (1,201)
Hydrate

>  <CAS> (1,201)
41372-08-1

>  <URL> (1,201)
http://www.selleckchem.com/products/l-a-methyldopa-hydrate.html

$$$$

csChFnd80/07282113562D

 14 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,202)
7797

>  <Formula> (1,202)
C9H5N3O2

>  <MolWeight> (1,202)
187.1549

>  <Cat> (1,202)
S9796

>  <Name> (1,202)
ODQ

>  <Synonyms> (1,202)
1H-ODQ

>  <Target> (1,202)
Guanylate Cyclase

>  <Form> (1,202)
Free Base

>  <CAS> (1,202)
41443-28-1

>  <URL> (1,202)
http://www.selleckchem.com/products/odq.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,203)
7802

>  <Formula> (1,203)
C19H18F3N3O2

>  <MolWeight> (1,203)
377.3603296

>  <Cat> (1,203)
S5064

>  <Name> (1,203)
Lasmiditan

>  <Synonyms> (1,203)
Reyvow

>  <Target> (1,203)
5-HT Receptor

>  <Form> (1,203)
Free Base

>  <CAS> (1,203)
439239-90-4

>  <URL> (1,203)
http://www.selleckchem.com/products/lasmiditan.html

$$$$

csChFnd80/07282113562D

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>  <Formula> (1,204)
C32H28F3N5O4

>  <MolWeight> (1,204)
603.5910296

>  <Cat> (1,204)
S8682

>  <Name> (1,204)
AMG 487

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
CXCR

>  <Form> (1,204)
Free Base

>  <CAS> (1,204)
473719-41-4

>  <URL> (1,204)
http://www.selleckchem.com/products/amg-487.html

$$$$

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>  <Mol_ID> (1,205)
7811

>  <Formula> (1,205)
C8H8Cl2N4

>  <MolWeight> (1,205)
231.08192

>  <Cat> (1,205)
S4481

>  <Name> (1,205)
Guanabenz

>  <Synonyms> (1,205)
GBZ, GA, Wytensin, Wy-8678

>  <Target> (1,205)
Adrenergic Receptor

>  <Form> (1,205)
Free Base

>  <CAS> (1,205)
5051-62-7

>  <URL> (1,205)
http://www.selleckchem.com/products/guanabenz.html

$$$$

csChFnd80/07282113562D

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>  <Mol_ID> (1,206)
7812

>  <Formula> (1,206)
C28H35FO7

>  <MolWeight> (1,206)
502.5717032

>  <Cat> (1,206)
S5671

>  <Name> (1,206)
Amcinonide

>  <Synonyms> (1,206)
Cyclocort, CL-34699

>  <Target> (1,206)
NOS

>  <Form> (1,206)
Free Base

>  <CAS> (1,206)
51022-69-6

>  <URL> (1,206)
http://www.selleckchem.com/products/amcinonide.html

$$$$

csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,207)
7813

>  <Formula> (1,207)
C17H23NO3

>  <MolWeight> (1,207)
289.36942

>  <Cat> (1,207)
S4713

>  <Name> (1,207)
Atropine

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
AChR

>  <Form> (1,207)
Free Base

>  <CAS> (1,207)
51-55-8

>  <URL> (1,207)
http://www.selleckchem.com/products/atropine.html

$$$$

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 10 15  1  0  0  0  0
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 12 14  1  0  0  0  0
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 13 17  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 19 22  2  0  0  0  0
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 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,208)
7820

>  <Formula> (1,208)
C21H27NO3

>  <MolWeight> (1,208)
341.44398

>  <Cat> (1,208)
S5789

>  <Name> (1,208)
Propafenone

>  <Synonyms> (1,208)
SA-79

>  <Target> (1,208)
Sodium Channel

>  <Form> (1,208)
Free Base

>  <CAS> (1,208)
54063-53-5

>  <URL> (1,208)
http://www.selleckchem.com/products/propafenone.html

$$$$

csChFnd80/07282113562D

 22 20  0  0  0  0  0  0  0  0999 V2000
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  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 21  1  0  0  0  0
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 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,209)
7821

>  <Formula> (1,209)
C14H25Cl2N3O3

>  <MolWeight> (1,209)
354.2726

>  <Cat> (1,209)
S5949

>  <Name> (1,209)
Metoclopramide hydrochloride hydrate

>  <Synonyms> (1,209)
Clorpa, Gimoti, Maxolon, Reglan

>  <Target> (1,209)
Dopamine Receptor

>  <Form> (1,209)
Hydrochloride hydrate

>  <CAS> (1,209)
54143-57-6

>  <URL> (1,209)
http://www.selleckchem.com/products/metoclopramide-hydrochloride-hydrate.html

$$$$

csChFnd80/07282113562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9446    6.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,210)
7837

>  <Formula> (1,210)
C17H20N2S

>  <MolWeight> (1,210)
284.4191

>  <Cat> (1,210)
S5196

>  <Name> (1,210)
Promethazine

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
Histamine Receptor

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
60-87-7

>  <URL> (1,210)
http://www.selleckchem.com/products/promethazine.html

$$$$

csChFnd80/07282113562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8523    2.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
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M  END
>  <Mol_ID> (1,211)
7852

>  <Formula> (1,211)
C8H9NO

>  <MolWeight> (1,211)
135.16316

>  <Cat> (1,211)
S4440

>  <Name> (1,211)
2-Phenylacetamide

>  <Synonyms> (1,211)
N/A

>  <Target> (1,211)
Estrogen/progestogen Receptor

>  <Form> (1,211)
Free Base

>  <CAS> (1,211)
103-81-1

>  <URL> (1,211)
http://www.selleckchem.com/products/2-phenylacetamide.html

$$$$

csChFnd80/07282113562D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,212)
7863

>  <Formula> (1,212)
C19H28N4O3

>  <MolWeight> (1,212)
360.45062

>  <Cat> (1,212)
S2959

>  <Name> (1,212)
LY255283

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
LTR

>  <Form> (1,212)
Free Base

>  <CAS> (1,212)
117690-79-6

>  <URL> (1,212)
http://www.selleckchem.com/products/ly255283.html

$$$$

csChFnd80/07282113562D

 64 65  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,213)
7871

>  <Formula> (1,213)
C38H56N12O14

>  <MolWeight> (1,213)
904.92324

>  <Cat> (1,213)
P1090

>  <Name> (1,213)
Protirelin Acetate

>  <Synonyms> (1,213)
Thyrotropin-releasing-hormone acetate, TRH acetate, Thyroliberin acetate

>  <Target> (1,213)
TSH Receptor

>  <Form> (1,213)
Free Base

>  <CAS> (1,213)
120876-23-5

>  <URL> (1,213)
http://www.selleckchem.com/products/protirelin-acetate.html

$$$$

csChFnd80/07282113562D

 39 42  0  0  0  0  0  0  0  0999 V2000
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 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
7872

>  <Formula> (1,214)
C27H32ClNO10

>  <MolWeight> (1,214)
565.99668

>  <Cat> (1,214)
S4431

>  <Name> (1,214)
Ertugliflozin L-pyroglutamic acid

>  <Synonyms> (1,214)
MK-8835 L-pyroglutamic acid, PF-04971729 L-pyroglutamic acid

>  <Target> (1,214)
SGLT

>  <Form> (1,214)
Free Base

>  <CAS> (1,214)
1210344-83-4

>  <URL> (1,214)
http://www.selleckchem.com/products/ertugliflozin-l-pyroglutamic-acid.html

$$$$

csChFnd80/07282113562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   13.8427    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,215)
7880

>  <Formula> (1,215)
C23H28O6

>  <MolWeight> (1,215)
400.46482

>  <Cat> (1,215)
S5489

>  <Name> (1,215)
Prednisone acetate

>  <Synonyms> (1,215)
Betapar, Cortan, Deltasone, Fernisone, Meticorten, Prednisone 21-acetate

>  <Target> (1,215)
Glucocorticoid Receptor

>  <Form> (1,215)
Free Base

>  <CAS> (1,215)
125-10-0

>  <URL> (1,215)
http://www.selleckchem.com/products/prednisone-acetate.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (1,216)
7885

>  <Formula> (1,216)
C20H19ClN6O

>  <MolWeight> (1,216)
394.85746

>  <Cat> (1,216)
S8988

>  <Name> (1,216)
Rhosin hydrochloride

>  <Synonyms> (1,216)
G04 hydrochloride, Rhosin HCl

>  <Target> (1,216)
Rho

>  <Form> (1,216)
Hydrochloride

>  <CAS> (1,216)
1281870-42-5

>  <URL> (1,216)
http://www.selleckchem.com/products/rhosin-hydrochloride.html

$$$$

csChFnd80/07282113562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,217)
7886

>  <Formula> (1,217)
C21H25ClN2O3

>  <MolWeight> (1,217)
388.8878

>  <Cat> (1,217)
S5864

>  <Name> (1,217)
Levocetirizine

>  <Synonyms> (1,217)
LCZ, (R)-Cetirizine

>  <Target> (1,217)
Histamine Receptor

>  <Form> (1,217)
Free Base

>  <CAS> (1,217)
130018-77-8

>  <URL> (1,217)
http://www.selleckchem.com/products/levocetirizine.html

$$$$

csChFnd80/07282113562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.7325    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    6.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    0.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725    2.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    7.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
7891

>  <Formula> (1,218)
C23H23NO4S

>  <MolWeight> (1,218)
409.49802

>  <Cat> (1,218)
S3913

>  <Name> (1,218)
Pimethixene maleate

>  <Synonyms> (1,218)
Pimetixene maleate

>  <Target> (1,218)
5-HT Receptor

>  <Form> (1,218)
Maleate

>  <CAS> (1,218)
13187-06-9

>  <URL> (1,218)
http://www.selleckchem.com/products/pimethixene-maleate.html

$$$$

csChFnd80/07282113562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.0688    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    1.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4647    4.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 24 25  2  0  0  0  0
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 18 20  1  0  0  0  0
 14 28  1  0  0  0  0
  5 19  1  0  0  0  0
  9 29  1  0  0  0  0
  7 30  1  0  0  0  0
  2  8  1  0  0  0  0
  4 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
7897

>  <Formula> (1,219)
C19H16F2N8O2

>  <MolWeight> (1,219)
426.3795464

>  <Cat> (1,219)
S9693

>  <Name> (1,219)
Vericiguat

>  <Synonyms> (1,219)
BAY1021189, Verquvo

>  <Target> (1,219)
Guanylate Cyclase

>  <Form> (1,219)
Free Base

>  <CAS> (1,219)
1350653-20-1

>  <URL> (1,219)
http://www.selleckchem.com/products/vericiguat.html

$$$$

csChFnd80/07282113562D

 45 48  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,220)
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>  <Formula> (1,220)
C38H59FO6

>  <MolWeight> (1,220)
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>  <Cat> (1,220)
S5184

>  <Name> (1,220)
Dexamethasone palmitate

>  <Synonyms> (1,220)
DXP

>  <Target> (1,220)
Glucocorticoid Receptor

>  <Form> (1,220)
Free Base

>  <CAS> (1,220)
14899-36-6

>  <URL> (1,220)
http://www.selleckchem.com/products/dexamethasone-palmitate.html

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>  <Formula> (1,221)
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>  <MolWeight> (1,221)
426.5749

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S5185

>  <Name> (1,221)
Perospirone

>  <Synonyms> (1,221)
SM-9018 free base

>  <Target> (1,221)
5-HT Receptor

>  <Form> (1,221)
Free Base

>  <CAS> (1,221)
150915-41-6

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

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csChFnd80/07282113562D

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7927

>  <Formula> (1,222)
C19H21NS

>  <MolWeight> (1,222)
295.44174

>  <Cat> (1,222)
S5770

>  <Name> (1,222)
Pizotifen

>  <Synonyms> (1,222)
Pizotyline, BC-105

>  <Target> (1,222)
5-HT Receptor

>  <Form> (1,222)
Free Base

>  <CAS> (1,222)
15574-96-6

>  <URL> (1,222)
http://www.selleckchem.com/products/pizotifen.html

$$$$

csChFnd80/07282113562D

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7931

>  <Formula> (1,223)
C21H21BrN2O3

>  <MolWeight> (1,223)
429.30704

>  <Cat> (1,223)
S0183

>  <Name> (1,223)
NIBR189

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
GPR

>  <Form> (1,223)
Free Base

>  <CAS> (1,223)
1599432-08-2

>  <URL> (1,223)
http://www.selleckchem.com/products/nibr189.html

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>  <Formula> (1,224)
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>  <Cat> (1,224)
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>  <Target> (1,224)
GPCR19

>  <Form> (1,224)
Free Base

>  <CAS> (1,224)
1632118-69-4

>  <URL> (1,224)
http://www.selleckchem.com/products/bar501.html

$$$$

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    8.0569    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    6.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3419    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  9 10  1  0  0  0  0
  6  9  1  0  0  0  0
  1  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 21 22  1  0  0  0  0
 11 20  1  0  0  0  0
 12 28  1  0  0  0  0
 17 29  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
7934

>  <Formula> (1,225)
C23H25IN2O3

>  <MolWeight> (1,225)
504.36067

>  <Cat> (1,225)
S8033

>  <Name> (1,225)
6-Iodopravadoline (AM630)

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
Cannabinoid Receptor

>  <Form> (1,225)
Free Base

>  <CAS> (1,225)
164178-33-0

>  <URL> (1,225)
http://www.selleckchem.com/products/6-iodopravadoline.html

$$$$

csChFnd80/07282113562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
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  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 22 29  2  0  0  0  0
 23 28  1  0  0  0  0
 23 31  2  0  0  0  0
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 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 28 33  2  0  0  0  0
 29 32  1  0  0  0  0
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 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,226)
7947

>  <Formula> (1,226)
C26H30ClN5O2S

>  <MolWeight> (1,226)
512.0667

>  <Cat> (1,226)
S0124

>  <Name> (1,226)
CGP71683 hydrochloride

>  <Synonyms> (1,226)
CGP71683A, CGP71683 HCL

>  <Target> (1,226)
NPY receptor

>  <Form> (1,226)
Hydrochloride

>  <CAS> (1,226)
192322-50-2

>  <URL> (1,226)
http://www.selleckchem.com/products/cgp71683hcl.html

$$$$

csChFnd80/07282113562D

 47 49  0  0  0  0  0  0  0  0999 V2000
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 44  5  1  1  0  0  0
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 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
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 42 43  1  0  0  0  0
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 44 46  1  0  0  0  0
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M  END
>  <Mol_ID> (1,227)
7948

>  <Formula> (1,227)
C32H41N5O10

>  <MolWeight> (1,227)
655.69544

>  <Cat> (1,227)
S0169

>  <Name> (1,227)
Capromorelin tartrate

>  <Synonyms> (1,227)
CP 424391-18

>  <Target> (1,227)
GHSR

>  <Form> (1,227)
Free Base

>  <CAS> (1,227)
193273-66-4

>  <URL> (1,227)
http://www.selleckchem.com/products/capromorelin.html

$$$$

csChFnd80/07282113562D

 12 10  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,228)
7961

>  <Formula> (1,228)
C7H16ClNO3

>  <MolWeight> (1,228)
197.65984

>  <Cat> (1,228)
S5922

>  <Name> (1,228)
L-Carnitine hydrochloride

>  <Synonyms> (1,228)
(R)-Carnitine hydrochloride, Levocarnitine hydrochloride

>  <Target> (1,228)
Leukotriene

>  <Form> (1,228)
Hydrochloride

>  <CAS> (1,228)
6645-46-1

>  <URL> (1,228)
http://www.selleckchem.com/products/l-carnitine-hydrochloride.html

$$$$

csChFnd80/07282113562D

 26 26  0  0  0  0  0  0  0  0999 V2000
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    8.1324    6.9016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,229)
7962

>  <Formula> (1,229)
C20H32BrNO4

>  <MolWeight> (1,229)
430.37638

>  <Cat> (1,229)
S5777

>  <Name> (1,229)
Ipratropium bromide monohydrate

>  <Synonyms> (1,229)
Atrovent, Sch 1000 monohydrate

>  <Target> (1,229)
AChR

>  <Form> (1,229)
Monohydrate

>  <CAS> (1,229)
66985-17-9

>  <URL> (1,229)
http://www.selleckchem.com/products/ipratropium-bromide-monohydrate.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (1,230)
7966

>  <Formula> (1,230)
C21H27NO4

>  <MolWeight> (1,230)
357.44338

>  <Cat> (1,230)
S3479

>  <Name> (1,230)
R243

>  <Synonyms> (1,230)
N/A

>  <Target> (1,230)
CCR

>  <Form> (1,230)
Free Base

>  <CAS> (1,230)
688352-84-3

>  <URL> (1,230)
http://www.selleckchem.com/products/r243.html

$$$$

csChFnd80/07282113562D

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M  END
>  <Mol_ID> (1,231)
7974

>  <Formula> (1,231)
C40H42ClN5O7

>  <MolWeight> (1,231)
740.24378

>  <Cat> (1,231)
S0032

>  <Name> (1,231)
Batefenterol?

>  <Synonyms> (1,231)
GSK961081, TD-5959

>  <Target> (1,231)
AChR

>  <Form> (1,231)
Free Base

>  <CAS> (1,231)
743461-65-6

>  <URL> (1,231)
http://www.selleckchem.com/products/batefenterol.html

$$$$

csChFnd80/07282113562D

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   18.4372   14.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5117   10.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2302    9.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7941   13.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0756   15.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5056   11.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2237   10.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8616   11.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7875   14.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
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 41 43  1  0  0  0  0
 42 49  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 56  1  0  0  0  0
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 48 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 55  1  6  0  0  0
 51 58  1  0  0  0  0
 53 57  1  0  0  0  0
 53 59  1  1  0  0  0
 54 61  1  0  0  0  0
 55 60  1  0  0  0  0
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 60 64  1  0  0  0  0
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 63 67  1  0  0  0  0
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 65 70  1  0  0  0  0
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 70 72  2  0  0  0  0
 71 72  1  0  0  0  0
M  END
>  <Mol_ID> (1,232)
8000

>  <Formula> (1,232)
C46H65N13O11S2

>  <MolWeight> (1,232)
1040.2188

>  <Cat> (1,232)
P1047

>  <Name> (1,232)
Felypressin Acetate

>  <Synonyms> (1,232)
H-[Cys-Phe-Phe-Gln-Asn-Cys]-Pro-Lys-Gly-NH2 

>  <Target> (1,232)
5-alpha Reductase

>  <Form> (1,232)
Free Base

>  <CAS> (1,232)
56-59-7

>  <URL> (1,232)
http://www.selleckchem.com/peptide/felypressin-acetate.html

$$$$

csChFnd80/07282113562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.9291    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374    2.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5566    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841    2.5951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0996    0.2944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.4441    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1136    1.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7271   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,233)
8001

>  <Formula> (1,233)
C13H15Cl2N3

>  <MolWeight> (1,233)
284.1843

>  <Cat> (1,233)
S0717

>  <Name> (1,233)
Varenicline dihydrochloride

>  <Synonyms> (1,233)
Chantix, Champix

>  <Target> (1,233)
AChR

>  <Form> (1,233)
Dihydrochloride

>  <CAS> (1,233)
866823-63-4

>  <URL> (1,233)
http://www.selleckchem.com/products/varenicline-dihydrochloride.html

$$$$

csChFnd80/07282113562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.9224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    3.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1631    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    3.6224    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  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,234)
8002

>  <Formula> (1,234)
C5H10N2O7P2

>  <MolWeight> (1,234)
272.089622

>  <Cat> (1,234)
S1314

>  <Name> (1,234)
Zoledronic Acid

>  <Synonyms> (1,234)
Zoledronate, CGP-4244, GP42446A, Zometa, Zomera, Aclasta, Reclast

>  <Target> (1,234)
Ras

>  <Form> (1,234)
Free Base

>  <CAS> (1,234)
118072-93-8

>  <URL> (1,234)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$

csChFnd80/07282113562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 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
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
8011

>  <Formula> (1,235)
C18H31NO4

>  <MolWeight> (1,235)
325.44304

>  <Cat> (1,235)
S5942

>  <Name> (1,235)
Bisoprolol

>  <Synonyms> (1,235)
N/A

>  <Target> (1,235)
Adrenergic Receptor

>  <Form> (1,235)
Free Base

>  <CAS> (1,235)
66722-44-9

>  <URL> (1,235)
http://www.selleckchem.com/products/bisoprolol.html

$$$$

csChFnd80/07282113562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8273    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    7.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    7.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    5.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    8.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    7.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    8.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  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
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,236)
8013

>  <Formula> (1,236)
C20H23N

>  <MolWeight> (1,236)
277.40332

>  <Cat> (1,236)
S5947

>  <Name> (1,236)
Amitriptyline

>  <Synonyms> (1,236)
MK-230, N-750, Ro41575

>  <Target> (1,236)
Serotonin Transporter

>  <Form> (1,236)
Free Base

>  <CAS> (1,236)
50-48-6

>  <URL> (1,236)
http://www.selleckchem.com/products/amitriptyline.html

$$$$
